Gaussian 09 GINC-KIMIK2027 CBGUSER 000258970 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.15859999999992 0 1 AuxInfo=1/0/N:11,17,15,16,13,14,5,6,7,8,9,10,12,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,17.1/rA:36O1NNNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s1s4s9;s10;s10;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s13;s14;s15;s16;s4;s4;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5525.inp" -scrdir="/scratch/" chk=000258970.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258970 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 16 14 14 14 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 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 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 2 2 2 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 12 5 6 9 7 8 10 12 34 35 7 18 19 8 20 21 22 23 24 25 11 12 26 13 14 27 28 29 15 30 16 31 17 32 17 33 36 1.2138 1.5018 1.5011 1.5052 1.4958 1.4957 1.4248 1.402 1.0013 1.0088 1.5413 1.1122 1.1127 1.5424 1.1133 1.1111 1.1138 1.1136 1.1137 1.1142 1.532 1.5443 1.122 1.4148 1.4149 1.095 1.1041 1.0956 1.3934 1.0879 1.3933 1.088 1.3982 1.0899 1.3983 1.09 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 7 8 12 12 34 2 2 2 7 7 18 2 2 2 8 8 20 3 3 3 5 5 22 3 3 3 6 6 24 2 2 2 11 11 12 3 3 13 9 9 9 27 27 28 1 1 4 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 9 9 8 10 10 34 35 35 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 11 12 26 12 26 26 13 14 14 27 28 29 28 29 29 4 9 9 15 30 30 16 31 31 17 32 32 17 33 33 16 36 36 109.2352 110.3995 111.9698 109.9208 117.6011 117.6104 124.1199 119.49 116.2425 109.4476 112.8334 108.4656 109.7175 108.7769 107.5011 109.4667 108.6513 113.0575 107.9054 109.8189 107.7939 109.0667 111.5497 109.6395 109.9443 109.1297 107.4719 109.4876 109.5925 111.5164 109.0102 109.7407 107.4415 109.946 109.0481 111.8471 106.7042 109.0994 110.063 120.4902 120.515 118.7226 112.1874 110.2799 111.4988 107.3397 108.0975 107.218 118.9619 126.0002 115.0232 120.1787 120.3283 119.4877 120.1775 120.3329 119.4848 120.8495 119.4182 119.7322 120.8511 119.4202 119.7286 119.2189 120.3948 120.3862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 34 34 35 35 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 12 12 12 26 26 26 2 2 11 11 26 26 3 3 14 14 3 3 13 13 10 10 30 30 10 10 31 31 13 13 32 32 14 14 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 18 19 7 18 19 8 20 21 8 20 21 11 12 26 11 12 26 5 22 23 5 22 23 6 24 25 6 24 25 13 14 13 14 1 9 1 9 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 27 28 29 27 28 29 27 28 29 1 4 1 4 1 4 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 36 16 36 15 36 15 36 60.496 -61.976 179.0375 -175.9645 61.5635 -57.423 -59.9252 -177.5364 62.8459 177.4699 59.8587 -59.759 67.8761 -175.4582 -53.491 -170.1834 -53.5178 68.4494 60.1996 -61.4365 179.6381 -161.5788 76.7851 -42.1403 -59.8756 -179.3953 61.7684 161.9072 42.3875 -76.4488 25.6722 -160.3977 160.69 -25.3799 -177.1816 1.5085 -1.7698 176.9204 -60.4341 62.1707 179.8116 63.8787 -173.5164 -55.8756 -178.782 -56.1772 61.4637 59.5563 179.4336 -63.1502 177.6338 -62.4889 54.9273 -65.1202 54.7571 172.1732 -63.2073 56.3861 175.3797 178.6681 -61.7385 57.2552 59.7902 179.3836 -61.6228 -74.3884 107.0282 44.3236 -134.2598 162.5719 -16.0114 173.6425 -5.5154 -0.395 -179.5529 -173.6434 5.5549 0.3926 179.5909 0.3321 -179.7795 179.4971 -0.6145 -0.3271 179.7931 -179.5323 0.588 -0.2561 179.7836 179.8558 -0.1044 0.2536 -179.7861 -179.867 0.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8767 LenP2D= 28598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.01D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00273 0.00324 0.00462 0.00512 0.00580 0.00724 0.00845 0.01561 0.01660 0.01836 0.01934 0.02000 0.02031 0.02103 0.02112 0.02132 0.02145 0.02152 0.02307 0.02541 0.03595 0.04203 0.04340 0.04642 0.04788 0.05319 0.05437 0.05470 0.05533 0.05774 0.06010 0.06097 0.06285 0.08096 0.08610 0.08878 0.08924 0.09037 0.09065 0.09904 0.12518 0.14731 0.15017 0.15693 0.15934 0.15980 0.15999 0.16002 0.16023 0.16057 0.16063 0.16143 0.16934 0.17372 0.18681 0.21139 0.21739 0.21989 0.22232 0.23321 0.23987 0.25808 0.26274 0.27310 0.28200 0.28245 0.29162 0.30113 0.30952 0.31337 0.31841 0.32068 0.32102 0.32190 0.32227 0.32308 0.32333 0.32499 0.32612 0.33199 0.34030 0.34488 0.34761 0.34819 0.34882 0.34917 0.35357 0.35904 0.36564 0.40172 0.40600 0.43748 0.44341 0.45612 0.46000 0.46331 0.47101 0.47489 0.51345 0.56603 0.84273 RFO step: Lambda=-1.04613925D-08. 1 2 0.00091785 0.00000048 0.00000025 0.00000002 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 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 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 2.38581 2.80345 2.80392 2.80699 2.79780 2.78733 2.68047 2.62336 1.92485 1.92800 2.90457 2.11920 2.08408 2.90784 2.08595 2.11910 2.10520 2.08005 2.08547 2.10571 2.92341 2.93339 2.12808 2.70174 2.70010 2.08455 2.08381 2.08758 2.66087 2.06879 2.66714 2.06694 2.67494 2.07211 2.66883 2.07217 2.06902 1.91012 1.98075 1.96343 1.95676 2.09459 2.08960 2.12977 2.07061 2.08277 1.92496 1.94457 1.91205 1.90466 1.88594 1.89040 1.94396 1.90252 1.94081 1.88693 1.89745 1.89067 1.94497 1.92099 1.92230 1.89146 1.90021 1.88250 1.93588 1.90636 1.94522 1.88248 1.90150 1.89080 1.96252 1.92082 1.92813 1.87015 1.89558 1.88411 2.10796 2.12428 2.05040 1.95658 1.90492 1.92211 1.91045 1.87606 1.89257 2.12933 2.15471 1.99819 2.11242 2.09805 2.07226 2.11060 2.10225 2.07004 2.11218 2.07760 2.09333 2.11298 2.07654 2.09356 2.06769 2.10716 2.10833 1.02448 -1.09353 3.09822 -3.04964 1.11554 -0.97590 -1.02296 -3.10353 1.09640 3.04135 0.96078 -1.12248 1.05673 3.14014 -1.06414 -3.04577 -0.96235 1.11655 0.94339 -1.15555 3.05423 -2.74768 1.43657 -0.63684 -0.92589 -2.99847 1.19609 2.76343 0.69084 -1.39778 0.68331 -2.49457 -3.04921 0.05609 3.11056 -0.07673 -0.02205 3.07384 -0.99089 1.12535 -3.11460 1.15068 -3.01626 -0.97302 -3.08049 -0.96425 1.07899 0.97252 3.05946 -1.17489 3.06235 -1.13390 0.91494 -1.17190 0.91504 2.96388 -1.17249 0.94706 3.02282 2.99799 -1.16564 0.91012 0.96684 3.08639 -1.12103 -1.00273 2.18531 1.13613 -1.95901 -3.10834 0.07971 3.10270 -0.00619 -0.00410 -3.11298 -3.09318 0.07503 0.01327 -3.10170 -0.00548 -3.13401 3.10388 -0.02466 -0.01314 -3.13905 3.10231 -0.02359 0.00594 -3.13810 3.13435 -0.00969 0.00330 -3.13584 3.12906 -0.01009 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00052 0.00071 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00009 0.00004 0.00000 -0.00005 0.00007 0.00004 -0.00002 0.00006 0.00006 0.00005 0.00001 0.00002 0.00000 0.00004 0.00004 0.00003 -0.00031 -0.00030 -0.00032 -0.00028 -0.00027 -0.00028 -0.00029 -0.00028 -0.00030 0.00031 0.00031 0.00033 0.00033 0.00028 0.00028 0.00017 0.00018 -0.00001 -0.00001 -0.00013 -0.00010 0.00005 0.00008 -0.00005 0.00001 -0.00005 0.00000 -0.00004 -0.00003 -0.00007 -0.00006 0.00006 0.00001 0.00001 -0.00005 -0.00002 0.00004 -0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00010 -0.00004 -0.00007 -0.00009 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00008 -0.00001 0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00012 -0.00008 -0.00002 0.00019 0.00015 -0.00002 0.00000 0.00002 -0.00007 0.00006 -0.00005 0.00004 0.00001 0.00001 -0.00003 -0.00006 0.00002 0.00004 0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00005 0.00008 -0.00006 -0.00007 0.00002 0.00002 0.00003 0.00002 -0.00002 0.00005 -0.00001 0.00005 0.00001 -0.00009 -0.00002 0.00004 0.00000 -0.00003 -0.00004 0.00003 0.00000 0.00003 0.00002 -0.00004 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00010 -0.00014 -0.00016 -0.00004 -0.00008 -0.00010 -0.00001 0.00000 0.00001 -0.00018 -0.00016 -0.00015 -0.00125 -0.00121 -0.00120 -0.00110 -0.00106 -0.00106 0.00016 0.00023 0.00030 0.00077 0.00083 0.00090 -0.00019 -0.00020 -0.00020 -0.00081 -0.00081 -0.00082 -0.00026 -0.00014 0.00034 0.00046 -0.00019 -0.00035 -0.00002 -0.00018 0.00005 0.00001 -0.00005 0.00010 0.00006 0.00001 0.00014 0.00010 0.00005 0.00009 0.00010 0.00010 0.00002 0.00003 0.00003 0.00007 0.00008 0.00008 -0.00088 -0.00085 -0.00088 -0.00091 -0.00088 -0.00091 -0.00084 -0.00081 -0.00084 0.00097 0.00113 0.00103 0.00119 0.00092 0.00108 0.00017 0.00020 0.00005 0.00009 -0.00012 -0.00016 -0.00001 -0.00004 -0.00006 -0.00002 -0.00009 -0.00005 -0.00003 -0.00004 0.00000 0.00000 0.00002 -0.00002 -0.00003 -0.00006 0.00003 0.00006 0.00003 0.00007 2.38584 2.80345 2.80390 2.80689 2.79776 2.78726 2.68037 2.62337 1.92486 1.92798 2.90459 2.11918 2.08408 2.90785 2.08595 2.11909 2.10520 2.08004 2.08546 2.10571 2.92349 2.93338 2.12810 2.70178 2.70012 2.08455 2.08382 2.08757 2.66087 2.06878 2.66715 2.06694 2.67494 2.07211 2.66883 2.07218 2.06902 1.91020 1.98087 1.96335 1.95674 2.09479 2.08975 2.12975 2.07061 2.08279 1.92488 1.94463 1.91200 1.90470 1.88596 1.89041 1.94393 1.90245 1.94084 1.88697 1.89747 1.89068 1.94499 1.92098 1.92231 1.89140 1.90030 1.88245 1.93581 1.90638 1.94524 1.88252 1.90152 1.89078 1.96257 1.92081 1.92818 1.87016 1.89549 1.88409 2.10800 2.12428 2.05037 1.95654 1.90494 1.92211 1.91048 1.87608 1.89253 2.12935 2.15471 1.99815 2.11243 2.09805 2.07226 2.11062 2.10224 2.07003 2.11219 2.07759 2.09332 2.11299 2.07653 2.09356 2.06768 2.10717 2.10833 1.02438 -1.09367 3.09806 -3.04968 1.11545 -0.97600 -1.02297 -3.10352 1.09641 3.04117 0.96062 -1.12263 1.05548 3.13893 -1.06535 -3.04687 -0.96341 1.11549 0.94355 -1.15532 3.05453 -2.74691 1.43740 -0.63593 -0.92607 -2.99867 1.19588 2.76262 0.69003 -1.39860 0.68306 -2.49471 -3.04887 0.05655 3.11037 -0.07708 -0.02207 3.07367 -0.99085 1.12535 -3.11465 1.15078 -3.01620 -0.97302 -3.08035 -0.96415 1.07904 0.97261 3.05956 -1.17479 3.06237 -1.13387 0.91497 -1.17183 0.91512 2.96396 -1.17336 0.94622 3.02194 2.99709 -1.16652 0.90921 0.96600 3.08558 -1.12188 -1.00176 2.18644 1.13716 -1.95782 -3.10742 0.08079 3.10286 -0.00599 -0.00405 -3.11289 -3.09330 0.07488 0.01326 -3.10175 -0.00554 -3.13403 3.10378 -0.02471 -0.01317 -3.13908 3.10232 -0.02360 0.00595 -3.13812 3.13433 -0.00975 0.00333 -3.13578 3.12909 -0.01002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.005496 0.000918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.549569e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 12 5 6 9 7 8 10 12 34 35 7 18 19 8 20 21 22 23 24 25 11 12 26 13 14 27 28 29 15 30 16 31 17 32 17 33 36 1.2625 1.4835 1.4838 1.4854 1.4805 1.475 1.4184 1.3882 1.0186 1.0203 1.537 1.1214 1.1028 1.5388 1.1038 1.1214 1.114 1.1007 1.1036 1.1143 1.547 1.5523 1.1261 1.4297 1.4288 1.1031 1.1027 1.1047 1.4081 1.0948 1.4114 1.0938 1.4155 1.0965 1.4123 1.0965 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 7 7 8 12 12 34 2 2 2 7 7 18 2 2 2 8 8 20 3 3 3 5 5 22 3 3 3 6 6 24 2 2 2 11 11 12 3 3 13 9 9 9 27 27 28 1 1 4 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 9 9 8 10 10 34 35 35 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 11 12 26 12 26 26 13 14 14 27 28 29 28 29 29 4 9 9 15 30 30 16 31 31 17 32 32 17 33 33 16 36 36 109.4417 113.4885 112.4961 112.1142 120.0115 119.7254 122.0269 118.6372 119.3339 110.2919 111.4156 109.5525 109.1291 108.0565 108.3118 111.3807 109.0063 111.2003 108.1129 108.7159 108.3275 111.4387 110.0648 110.1395 108.3724 108.8742 107.8596 110.9179 109.2263 111.4527 107.8584 108.9479 108.3349 112.4439 110.0547 110.4735 107.1518 108.6085 107.9514 120.7772 121.7123 117.4795 112.104 109.1437 110.129 109.4608 107.4903 108.4363 122.0014 123.4555 114.4877 121.0328 120.2094 118.7319 120.9284 120.4501 118.6044 121.0191 119.0379 119.9387 121.0649 118.9768 119.9522 118.4701 120.7312 120.7985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 34 34 35 35 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 12 12 12 26 26 26 2 2 11 11 26 26 3 3 14 14 3 3 13 13 10 10 30 30 10 10 31 31 13 13 32 32 14 14 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 18 19 7 18 19 8 20 21 8 20 21 11 12 26 11 12 26 5 22 23 5 22 23 6 24 25 6 24 25 13 14 13 14 1 9 1 9 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 27 28 29 27 28 29 27 28 29 1 4 1 4 1 4 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 36 16 36 15 36 15 58.6985 -62.6547 177.5148 -174.7312 63.9156 -55.9149 -58.6115 -177.819 62.8189 174.2563 55.0489 -64.3133 60.5461 179.9168 -60.971 -174.5095 -55.1388 63.9734 54.0521 -66.208 174.9946 -157.4304 82.3094 -36.488 -53.0494 -171.7998 68.5307 158.3328 39.5824 -80.0871 39.151 -142.9284 -174.7068 3.2139 178.2219 -4.3965 -1.2633 176.1183 -56.774 64.4776 -178.4534 65.9294 -172.819 -55.75 -176.4992 -55.2476 61.8214 55.7214 175.2941 -67.3162 175.4596 -64.9677 52.422 -67.1448 52.428 169.8176 -67.1785 54.2628 173.1949 171.7724 -66.7863 52.1458 55.3961 176.8374 -64.2305 -57.4524 125.2091 65.0954 -112.2431 -178.0947 4.5668 177.7714 -0.3545 -0.2348 -178.3607 -177.2261 4.2991 0.7603 -177.7145 -0.3139 -179.5657 177.839 -1.4127 -0.7529 -179.8543 177.7495 -1.3519 0.3402 -179.8 179.5852 -0.555 0.1891 -179.6706 179.2818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.15859999999992 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13243 0.85925 0.97242 0.82650 1.08091 1.22340 1.11159 0.35230 0.39922 0.23476 1.15956 0.83068 0.84156 0.80245 0.87662 0.89161 1.19649 0.08168 0.03997 0.37584 1.15930 0.83091 0.82200 0.77503 0.92847 0.91764 1.19029 0.08627 0.06465 0.39821 1.15915 0.83125 0.82909 0.71989 1.12098 1.03883 0.98223 0.45266 0.30941 0.17974 1.17433 0.81414 0.73041 0.63713 0.85640 0.85640 0.91794 0.04777 0.12686 0.18912 1.17433 0.81414 0.73023 0.64416 0.88466 0.83396 0.91322 0.07067 0.10935 0.19379 1.17432 0.81415 0.72984 0.65849 0.88409 0.82474 0.92226 0.08245 0.10466 0.20158 1.17432 0.81415 0.72975 0.65988 0.85382 0.84963 0.92748 0.06469 0.11953 0.20396 1.17437 0.81407 0.73463 0.56036 0.80279 0.88432 0.90654 0.01615 0.03966 0.14753 1.17440 0.81405 0.76998 0.28839 0.83590 0.95101 0.78901 -0.10430 -0.21888 0.19604 1.17420 0.81428 0.72526 0.69868 0.91558 0.88456 0.92750 0.21183 0.16702 0.22685 1.17455 0.81393 0.79066 0.27593 0.78913 0.85037 0.84321 0.15568 0.13172 0.01989 1.17429 0.81410 0.74688 0.51629 0.92382 0.92210 0.80559 0.06368 0.14518 0.26672 1.17429 0.81410 0.74692 0.51665 0.93130 0.91521 0.80498 0.08565 0.12252 0.26704 1.17439 0.81409 0.75530 0.51747 0.92880 0.93725 0.75312 0.04662 0.07514 0.24590 1.17439 0.81409 0.75529 0.51767 0.92540 0.94068 0.75305 0.01090 0.11074 0.24582 1.17434 0.81418 0.75108 0.51190 0.93810 0.91113 0.78653 0.15275 -0.02732 0.25637 0.51167 0.29489 0.51360 0.28223 0.51287 0.24905 0.51271 0.29879 0.50936 0.26683 0.51384 0.28929 0.51381 0.28919 0.50900 0.26541 0.51257 0.30146 0.51674 0.27111 0.50446 0.23091 0.51264 0.26454 0.52141 0.26654 0.52128 0.26606 0.51991 0.25696 0.51988 0.25690 0.50248 0.19243 0.49491 0.17634 0.52063 0.24983 -0.9338 -0.3071 -3.5942 3.7262 -106.7222 -90.2237 -106.8657 -1.2366 18.3187 -4.7242 -5.4517 11.0468 -5.5951 -1.2366 18.3187 -4.7242 51.0399 21.1304 -5.8349 1.8752 12.8385 -75.7222 -11.3834 6.4952 -4.3124 20.8468 -6620.1717 -911.2356 -261.1569 -114.1835 326.9738 -87.1118 17.4553 55.2835 17.6686 -1124.5825 -1269.2367 -214.5273 -98.9137 28.0059 -27.6810 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 0 214.15859999999992 AuxInfo=1/0/N:11,17,15,16,13,14,5,6,7,8,9,10,12,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,17.1/rA:36O1NNNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s1s4s9;s10;s10;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s13;s14;s15;s16;s4;s4;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.013257 0.000000 5.536990 2.907881 0.000000 2.319208 3.539751 6.029295 0.000000 4.426253 1.483522 2.493581 4.787735 0.000000 3.409113 1.483772 2.482752 3.600051 2.422343 0.000000 5.309253 2.478888 1.480529 5.976100 1.537034 2.870953 0.000000 4.503354 2.496814 1.474992 5.072797 2.892445 1.538760 2.451886 0.000000 2.482811 1.485396 4.326758 2.474502 2.482701 2.468717 3.827579 3.831160 0.000000 6.856378 4.322818 1.418443 7.371877 3.791202 3.783445 2.510920 2.502476 5.744421 0.000000 3.049199 2.520754 5.271590 3.445516 3.016096 3.849048 4.379157 5.009108 1.547001 6.657689 0.000000 1.262518 2.489447 5.188713 1.388224 3.840855 2.899096 4.962170 4.280300 1.552283 6.568880 2.493822 0.000000 7.980272 5.220364 2.476173 8.413191 4.324245 4.915261 3.010854 3.819071 6.580789 1.429700 7.321547 7.608113 0.000000 7.331203 5.198754 2.486813 7.926366 4.975101 4.376073 3.751806 2.902460 6.617188 1.428832 7.652702 7.182560 2.443527 0.000000 9.277324 6.593950 3.765900 9.725265 5.731837 6.185097 4.388915 4.969956 7.969375 2.470292 8.725199 8.946487 1.408069 2.815575 0.000000 8.732128 6.579758 3.774838 9.310663 6.237431 5.769533 4.927692 4.311732 8.001563 2.471146 9.006812 8.591937 2.814587 1.411392 2.429851 0.000000 9.630331 7.197025 4.292408 10.145315 6.574266 6.563862 5.204417 5.188358 8.614928 2.874604 9.501051 9.401447 2.457757 2.458389 1.415515 1.412283 0.000000 5.041965 2.161797 2.794985 4.891240 1.121434 2.720798 2.179399 3.316746 2.805432 3.976078 3.471087 4.221029 4.347244 5.211193 5.726682 6.404393 6.641148 0.000000 4.654560 2.124198 3.426303 5.172976 1.102847 3.383657 2.151642 3.882012 2.706534 4.622637 2.618308 4.142723 4.973779 5.855313 6.356868 7.067765 7.300943 1.803066 0.000000 2.776588 2.118215 3.417889 3.053335 3.380226 1.103838 3.858872 2.154614 2.673462 4.618816 4.091520 2.456413 5.859424 4.960956 7.066224 6.346786 7.293492 3.734402 4.219138 0.000000 4.129188 2.159276 2.787680 3.668983 2.718991 1.121377 3.303270 2.175461 2.787937 3.971997 4.242613 3.338147 4.964733 4.618562 6.204535 5.931860 6.634605 2.534854 3.734901 1.803997 0.000000 5.161829 2.749355 2.136523 6.248962 2.164005 3.305665 1.114022 2.766815 4.097092 2.979229 4.442922 5.072878 3.547268 4.001286 4.804275 5.152684 5.503870 3.090476 2.434389 4.101267 4.011773 0.000000 6.320031 3.422697 2.127376 6.870178 2.160702 3.856301 1.100714 3.402925 4.632097 2.671187 5.011787 5.902771 2.598145 4.056321 3.929708 5.012463 4.982033 2.464857 2.479465 4.893832 4.094563 1.790179 0.000000 5.126889 3.428187 2.113186 5.450444 3.854903 2.151095 3.396483 1.103584 4.613732 2.661770 5.925333 4.879909 4.030730 2.613028 4.984649 3.934301 4.965391 4.070613 4.898295 2.490275 2.423858 3.787183 4.218906 0.000000 4.286210 2.803136 2.149297 5.342542 3.370730 2.173234 2.805107 1.114296 4.132635 2.973160 5.143445 4.381159 4.306417 3.139922 5.375091 4.504846 5.476661 4.060762 4.176373 2.428426 3.090567 2.659513 3.812104 1.798116 0.000000 3.353935 2.155167 4.592364 2.483954 2.770355 2.776859 4.206601 4.218766 1.126132 5.967146 2.184769 2.180666 6.705301 6.891807 8.080835 8.236207 8.779321 2.622334 3.087905 3.088621 2.624423 4.723042 4.871350 4.853956 4.762237 0.000000 4.109430 2.870130 5.250726 4.331108 2.790426 4.262594 4.172601 5.294253 2.212308 6.570432 1.103098 3.478634 7.027369 7.711527 8.423960 9.002760 9.336006 3.104857 2.113108 4.741599 4.525031 4.337893 4.579499 6.246764 5.533386 2.516692 0.000000 2.846826 2.725532 5.356687 3.959286 3.303776 4.090480 4.402346 5.042312 2.174402 6.699169 1.102705 2.768930 7.411822 7.620800 8.787086 8.967818 9.504941 4.037503 2.821266 4.244822 4.728408 4.186500 5.094749 6.024855 4.937981 3.096468 1.800914 0.000000 3.246479 3.465529 6.289508 3.281589 4.049325 4.644361 5.459349 5.930936 2.188563 7.690409 1.104701 2.660006 8.369262 8.655923 9.776008 10.024297 10.545722 4.355518 3.662074 4.724710 4.933654 5.544400 6.076160 6.775755 6.075657 2.545684 1.780357 1.790756 0.000000 7.974701 5.059790 2.720060 8.322257 3.918551 5.013171 2.762805 4.185623 6.314883 2.194903 6.900041 7.509289 1.094754 3.445038 2.159437 3.908683 3.437475 3.837351 4.415544 6.049611 4.998671 3.423820 2.008424 4.580646 4.737297 6.372952 6.459501 7.057297 7.934099 0.000000 6.769004 5.023812 2.742637 7.437917 5.118715 4.039218 4.065385 2.560887 6.391166 2.195891 7.514775 6.727350 3.445670 1.093775 3.908565 2.160217 3.435547 5.444737 6.042345 4.400315 4.396795 4.201179 4.616457 2.069411 2.615446 6.737479 7.729790 7.435291 8.468718 4.368367 0.000000 10.138163 7.350809 4.638286 10.537140 6.336934 7.061638 5.047186 5.937549 8.677382 3.454985 9.330100 9.758396 2.164218 3.912009 1.096511 3.428097 2.180658 6.254863 6.850236 7.997722 7.024110 5.480819 4.386369 6.007910 6.366677 8.736120 8.917066 9.421498 10.376033 2.466677 5.005059 0.000000 9.229669 7.326666 4.650549 9.846865 7.138095 6.403203 5.865782 4.932712 8.729712 3.455468 9.794371 9.170810 3.911035 2.166561 3.428720 1.096547 2.177925 7.337267 7.996016 6.835832 6.593701 6.013445 6.042208 4.401848 5.012690 8.993440 9.874095 9.716757 10.789370 5.005215 2.466380 4.342534 0.000000 3.238379 3.738140 6.081022 1.018588 4.773772 3.750021 6.045613 5.271639 2.631144 7.403273 3.645733 2.112925 8.347372 8.037389 9.655641 9.390394 10.142167 4.642490 5.191341 3.415778 3.518968 6.483742 6.840903 5.594581 5.731404 2.181238 4.337305 4.384999 3.452541 8.189704 7.640681 10.414002 9.974396 0.000000 2.552364 4.401680 6.807828 1.020252 5.726443 4.335368 6.838679 5.720044 3.416870 8.113078 4.274094 2.079825 9.228847 8.541749 10.509448 9.915971 10.837073 5.878223 6.114553 3.593325 4.456885 7.039513 7.777720 6.001014 5.887291 3.503967 5.228236 4.652114 3.996987 9.206999 7.952203 11.363557 10.368290 1.759733 0.000000 10.701079 8.291838 5.387215 11.215105 7.651957 7.641278 6.272664 6.255799 9.708849 3.969484 10.588418 10.486424 3.450589 3.452019 2.187783 2.185581 1.094880 7.695694 8.355279 8.347413 7.688908 6.541953 5.991664 5.974589 6.511655 9.859744 10.404760 10.583375 11.635689 4.338641 4.337307 2.522283 2.520402 11.203187 11.893347 0.000000 1.3728422 0.1895180 0.1745693 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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8748 LenP2D= 28482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.58D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 201 201 201 201 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -744.917615370915 -744.914338296232 0.003277074683 -745.140154268709 -0.225815972477 -745.027987153682 0.112167115027 -745.231737204469 -0.203750050787 -745.251387880309 -0.019650675840 -745.252495023211 -0.001107142902 -745.252655208961 -0.000160185750 -745.252670307326 -0.000015098365 -745.252672271202 -0.000001963876 -745.252913142558 -0.000240871356 -745.252913588779 -0.000000446221 -745.252913547733 0.000000041046 -745.252913630987 -0.000000083254 -745.252913639481 -0.000000008494 -745.252913639965 -0.000000000484 -745.252913640027 -0.000000000061 -745.252913640036 -0.000000000010 -745.252913640 18 7.419053374583e+02 -4.122489298118e+03 1.441648645124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.67387218e-01 -1.20816895e-01 -1.41408648e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 7 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 -0.018445012 0.007894468 0.068702151 0.000877862 -0.000543151 -0.015677739 -0.003373204 0.000045281 0.017833120 0.001709975 -0.007206044 0.003099593 -0.001263317 -0.002526747 0.014505791 -0.000836131 0.003220956 0.015165594 0.001378441 -0.002093355 -0.011351938 0.001126729 0.001297189 -0.011063195 0.002440025 -0.000362424 0.009855594 -0.014828062 -0.001824707 -0.006771929 -0.001008161 -0.004818062 0.007556921 0.012157323 0.002586821 -0.068509746 -0.003121520 -0.003655075 0.000760653 -0.003947997 0.003032934 0.000630613 0.006202431 -0.008011777 0.000842774 0.004533422 0.009112921 0.000411117 0.010831847 0.001287362 -0.000530753 0.000355642 0.002560065 -0.003503261 0.003809218 0.005057954 -0.001098817 0.002550045 -0.004817837 -0.001704653 0.000963743 -0.002152564 -0.003989660 -0.000508346 0.001669913 -0.000819437 -0.007613533 0.005802758 0.000546143 -0.006301797 -0.007322742 0.000947347 -0.000101309 -0.001813781 -0.000947108 0.001249764 0.003320154 0.000416316 0.000696148 -0.004715476 -0.003164994 0.000649555 0.003105454 -0.001268898 -0.005171156 -0.000515118 -0.003359950 0.001764866 -0.002895114 0.000153624 0.001093452 0.003170325 0.000061876 0.002368344 -0.003704528 0.000133607 0.001468778 0.004099264 -0.000046740 0.007555250 -0.006646471 -0.014197334 -0.005905600 0.007641396 0.006505175 0.006642286 0.000719757 -0.000121857 0.068702151 0.011016912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.264554375702 -745.264565790155 -0.000011414453 -745.264565722188 0.000000067967 -745.264565834812 -0.000000112624 -745.264565841680 -0.000000006869 -745.264565843640 -0.000000001960 -745.264565843744 -0.000000000104 -745.264565843761 -0.000000000017 -745.264565843805 -0.000000000044 -745.264565844 9 7.415033146239e+02 -4.109938551664e+03 1.435656136015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.735239 -14.029492 -14.008862 -13.997727 -10.007260 -9.947409 -9.936833 -9.928244 -9.925843 -9.925089 -9.922393 -9.895530 -9.895063 -9.892814 -9.891586 -9.890358 -9.886928 -0.949293 -0.872026 -0.839658 -0.831152 -0.756503 -0.707191 -0.701067 -0.666056 -0.662845 -0.616780 -0.599151 -0.579101 -0.542138 -0.529697 -0.525079 -0.501686 -0.490181 -0.473260 -0.446337 -0.438602 -0.420866 -0.420734 -0.414609 -0.408762 -0.382243 -0.379200 -0.374237 -0.367587 -0.362925 -0.355692 -0.344002 -0.336373 -0.331636 -0.319662 -0.316359 -0.311836 -0.309370 -0.304977 -0.299692 -0.283814 -0.240476 -0.235258 -0.214109 -0.203343 -0.174236 -0.158460 -0.030298 -0.026324 -0.014461 0.043443 0.078972 0.080443 0.088461 0.097217 0.099546 0.101365 0.103019 0.110157 0.127333 0.132373 0.134246 0.136914 0.143079 0.145332 0.148028 0.153647 0.157215 0.163329 0.168252 0.178176 0.180596 0.185222 0.190545 0.196352 0.201254 0.208580 0.216486 0.227199 0.229731 0.235832 0.246748 0.259221 0.265950 0.276163 0.281731 0.295417 0.300600 0.310970 0.321240 0.327783 0.331047 0.333593 0.347146 0.352361 0.357880 0.362888 0.372192 0.375199 0.379916 0.387526 0.395892 0.403200 0.409483 0.416541 0.424887 0.427350 0.428789 0.438653 0.446002 0.452769 0.458365 0.469727 0.478100 0.481046 0.497818 0.504756 0.512075 0.518908 0.524764 0.545343 0.573505 0.598102 0.613928 0.634443 0.638774 0.650565 0.664451 0.665332 0.706721 0.721096 0.753447 0.775051 0.797496 0.799040 0.821338 0.845928 0.863774 0.868302 0.896574 0.911677 0.917548 0.929469 0.938694 0.957436 0.969104 0.981047 0.997533 1.002856 1.020196 1.028562 1.045518 1.061123 1.071591 1.092650 1.103212 1.114569 1.139884 1.148175 1.150031 1.170838 1.173979 1.196346 1.217737 1.243420 1.288277 1.294490 1.320379 1.348195 1.422776 1.496606 1.545335 1.578424 1.584373 1.746314 22.309907 22.444652 22.532885 22.563462 22.567558 22.581578 22.588642 22.627260 22.639935 22.650320 22.687218 22.693931 22.785294 31.439751 31.539133 31.575261 41.573948 29.117295 22.045982 22.047235 22.048862 15.957470 15.958667 15.957239 15.957289 15.957284 15.957145 15.956822 15.956133 15.955899 15.956086 15.954966 15.954919 15.956211 2.476098 1.706263 1.901595 2.063549 1.516324 1.505132 1.452177 1.636506 1.599903 1.546442 1.529652 1.541494 1.602610 1.490041 1.530804 1.366389 1.263866 1.186840 1.303321 1.163304 1.309147 1.228043 1.142062 1.257794 1.286501 1.323220 1.282945 1.236709 1.631261 1.551661 1.270018 1.514372 1.371139 1.281057 1.120410 1.121688 1.425765 1.427964 1.486358 1.436422 1.272774 2.004732 1.128894 2.340585 1.666964 1.555359 2.153337 1.391562 1.509980 1.317218 1.276996 1.459862 1.316168 1.302658 1.359345 1.225119 1.264421 1.498368 1.039548 1.413464 1.337837 1.282730 1.171329 1.381603 1.406203 1.244844 1.287212 1.420054 1.428244 1.302155 1.307485 1.460209 1.444601 1.379595 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0.50954 0.26714 0.51817 0.26671 0.51879 0.24853 0.51693 0.26519 0.51695 0.26511 0.49235 0.19474 0.48787 0.17740 0.51623 0.25898 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 O N N N 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 -0.233309 -0.083216 -0.176134 -0.612527 -0.345738 -0.369682 -0.395649 -0.414218 -0.063800 0.469127 -0.740650 0.161987 -0.381151 -0.377335 -0.226021 -0.234800 -0.268905 0.180982 0.210690 0.240042 0.179242 0.220773 0.204446 0.213509 0.221258 0.164132 0.216837 0.260763 0.223313 0.215114 0.232674 0.217878 0.217937 0.312908 0.334732 0.224792 0.00000 -8.24008411e-01 -4.32808546e-01 -1.52877966e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0944 -1.1001 -3.8858 4.5493 -98.5394 -92.9151 -106.4607 1.2851 19.1975 -3.7653 0.7657 6.3900 -7.1556 1.2851 19.1975 -3.7653 -21.8424 11.3589 -8.1130 6.3642 9.0259 -84.0185 -17.4431 1.9427 -3.6192 31.9307 -6373.1279 -894.2636 -285.9220 -118.3379 333.3484 -43.7360 4.9176 36.5741 -8.1304 -1177.8599 -1258.0927 -216.1974 -83.7341 24.7930 -10.7956 0 -745.2645658 2.986E-9 1.006E-5 0.5692466,4.7507748,-5.3200214,0.9554629,14.2729062,-2.799396 C01 [X(C13H19N3O1)] -0.8240084 -0.4328085 -1.5287797 @ 0.000000307 0.000006275 0.000031287 0.000013239 0.000018284 0.000008140 0.000015866 0.000006472 0.000034745 -0.000005227 0.000010299 0.000000091 0.000001315 -0.000000697 -0.000011709 -0.000002321 -0.000012797 -0.000012215 -0.000013945 0.000010016 -0.000007505 0.000006207 -0.000017200 0.000006208 -0.000010689 0.000015224 0.000002578 -0.000041364 -0.000000376 -0.000028650 -0.000001816 -0.000009015 -0.000011955 0.000014111 -0.000000107 -0.000036774 0.000014782 -0.000016520 -0.000000332 0.000004527 0.000000491 0.000009361 -0.000002633 -0.000008950 0.000004314 0.000004026 -0.000005465 0.000006920 0.000006035 -0.000004238 -0.000001058 -0.000003935 0.000000438 0.000006144 -0.000006272 -0.000000211 -0.000003477 0.000003435 0.000001597 0.000001283 0.000001893 0.000006703 0.000002139 -0.000001499 -0.000005766 -0.000006096 -0.000004424 -0.000000655 0.000004248 0.000004747 0.000001622 0.000006015 0.000002319 -0.000000866 -0.000001848 -0.000003206 0.000004305 -0.000004079 -0.000004494 0.000007838 -0.000003840 -0.000004736 0.000000343 -0.000002000 -0.000002777 0.000006836 -0.000000258 0.000003181 -0.000000621 -0.000001811 0.000001682 -0.000003303 0.000004188 -0.000001407 -0.000006648 0.000000094 0.000003128 -0.000006366 0.000004869 0.000002604 0.000006316 -0.000005409 0.000005651 0.000005288 0.000000092 0.000001690 -0.000008545 0.000006303 214.15859999999992 AuxInfo=1/0/N:11,17,15,16,13,14,5,6,7,8,9,10,12,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,17.1/rA:36O1NNNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s1s4s9;s10;s10;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s13;s14;s15;s16;s4;s4;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000258970 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.15859999999992 0 1 AuxInfo=1/0/N:11,17,15,16,13,14,5,6,7,8,9,10,12,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,17.1/rA:36O1NNNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s1s4s9;s10;s10;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s13;s14;s15;s16;s4;s4;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6912.inp" -scrdir="/scratch/" chk=000258970-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 000258970 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 16 14 14 14 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 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 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 2 2 2 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 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| 0.000077 0.000018 0.050801 0.011742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.631045e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1187.5145328123 208 484 208 63 63 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 36 36 36 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 0 214.15859999999992 AuxInfo=1/0/N:11,17,15,16,13,14,5,6,7,8,9,10,12,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,17.1/rA:36O1NNNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s1s4s9;s10;s10;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s13;s14;s15;s16;s4;s4;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.013257 0.000000 5.536990 2.907880 0.000000 2.319208 3.539752 6.029295 0.000000 4.426252 1.483521 2.493581 4.787735 0.000000 3.409113 1.483772 2.482751 3.600052 2.422343 0.000000 5.309253 2.478888 1.480529 5.976100 1.537034 2.870953 0.000000 4.503354 2.496814 1.474993 5.072797 2.892446 1.538760 2.451887 0.000000 2.482812 1.485395 4.326758 2.474503 2.482701 2.468717 3.827579 3.831160 0.000000 6.856378 4.322818 1.418443 7.371877 3.791202 3.783445 2.510920 2.502476 5.744421 0.000000 3.049199 2.520754 5.271590 3.445517 3.016095 3.849048 4.379157 5.009108 1.547002 6.657688 0.000000 1.262518 2.489447 5.188713 1.388223 3.840855 2.899096 4.962170 4.280301 1.552283 6.568880 2.493822 0.000000 7.980271 5.220363 2.476172 8.413191 4.324245 4.915261 3.010854 3.819070 6.580789 1.429700 7.321546 7.608113 0.000000 7.331203 5.198754 2.486813 7.926366 4.975101 4.376073 3.751806 2.902460 6.617187 1.428831 7.652701 7.182560 2.443526 0.000000 9.277324 6.593950 3.765900 9.725266 5.731838 6.185098 4.388915 4.969956 7.969375 2.470292 8.725199 8.946487 1.408070 2.815575 0.000000 8.732128 6.579758 3.774838 9.310663 6.237431 5.769532 4.927692 4.311731 8.001563 2.471146 9.006812 8.591937 2.814588 1.411392 2.429851 0.000000 9.630332 7.197025 4.292408 10.145316 6.574266 6.563862 5.204418 5.188357 8.614928 2.874604 9.501051 9.401447 2.457758 2.458389 1.415515 1.412283 0.000000 5.041965 2.161797 2.794984 4.891240 1.121435 2.720798 2.179399 3.316746 2.805431 3.976078 3.471088 4.221029 4.347243 5.211192 5.726682 6.404393 6.641148 0.000000 4.654560 2.124198 3.426303 5.172976 1.102848 3.383657 2.151642 3.882013 2.706534 4.622637 2.618307 4.142723 4.973779 5.855313 6.356869 7.067766 7.300943 1.803067 0.000000 2.776589 2.118215 3.417889 3.053336 3.380226 1.103838 3.858872 2.154614 2.673463 4.618816 4.091521 2.456413 5.859424 4.960955 7.066224 6.346785 7.293492 3.734402 4.219138 0.000000 4.129188 2.159276 2.787681 3.668984 2.718991 1.121378 3.303270 2.175461 2.787936 3.971997 4.242613 3.338147 4.964733 4.618562 6.204535 5.931860 6.634605 2.534853 3.734901 1.803997 0.000000 5.161829 2.749354 2.136523 6.248962 2.164005 3.305664 1.114021 2.766815 4.097092 2.979229 4.442921 5.072878 3.547268 4.001286 4.804276 5.152684 5.503871 3.090476 2.434389 4.101267 4.011773 0.000000 6.320031 3.422697 2.127376 6.870178 2.160702 3.856301 1.100714 3.402925 4.632097 2.671186 5.011787 5.902771 2.598144 4.056320 3.929708 5.012463 4.982032 2.464857 2.479466 4.893832 4.094563 1.790179 0.000000 5.126889 3.428188 2.113187 5.450445 3.854903 2.151095 3.396484 1.103584 4.613732 2.661770 5.925334 4.879909 4.030730 2.613028 4.984649 3.934301 4.965391 4.070613 4.898296 2.490275 2.423858 3.787184 4.218906 0.000000 4.286210 2.803136 2.149297 5.342542 3.370730 2.173234 2.805107 1.114296 4.132635 2.973160 5.143444 4.381159 4.306417 3.139922 5.375091 4.504846 5.476661 4.060762 4.176373 2.428426 3.090567 2.659513 3.812104 1.798116 0.000000 3.353934 2.155167 4.592364 2.483954 2.770355 2.776860 4.206602 4.218767 1.126132 5.967146 2.184769 2.180665 6.705301 6.891807 8.080836 8.236207 8.779321 2.622334 3.087905 3.088622 2.624423 4.723042 4.871350 4.853956 4.762237 0.000000 4.109429 2.870130 5.250726 4.331108 2.790426 4.262594 4.172601 5.294253 2.212308 6.570432 1.103098 3.478633 7.027368 7.711527 8.423960 9.002760 9.336006 3.104857 2.113108 4.741599 4.525031 4.337893 4.579499 6.246764 5.533386 2.516692 0.000000 2.846826 2.725533 5.356687 3.959286 3.303776 4.090480 4.402346 5.042313 2.174402 6.699169 1.102705 2.768930 7.411821 7.620800 8.787087 8.967818 9.504941 4.037504 2.821266 4.244823 4.728408 4.186500 5.094750 6.024856 4.937981 3.096468 1.800915 0.000000 3.246479 3.465529 6.289507 3.281589 4.049325 4.644361 5.459349 5.930936 2.188564 7.690409 1.104701 2.660006 8.369261 8.655923 9.776009 10.024297 10.545722 4.355518 3.662074 4.724711 4.933654 5.544400 6.076161 6.775755 6.075657 2.545683 1.780356 1.790757 0.000000 7.974701 5.059790 2.720060 8.322257 3.918551 5.013171 2.762805 4.185623 6.314882 2.194902 6.900040 7.509289 1.094754 3.445037 2.159437 3.908683 3.437475 3.837351 4.415544 6.049611 4.998671 3.423820 2.008424 4.580646 4.737297 6.372952 6.459501 7.057297 7.934099 0.000000 6.769004 5.023811 2.742637 7.437917 5.118714 4.039218 4.065385 2.560886 6.391166 2.195892 7.514775 6.727349 3.445669 1.093776 3.908565 2.160217 3.435548 5.444736 6.042345 4.400314 4.396795 4.201178 4.616457 2.069410 2.615446 6.737479 7.729789 7.435291 8.468717 4.368367 0.000000 10.138163 7.350809 4.638287 10.537141 6.336934 7.061638 5.047187 5.937549 8.677382 3.454985 9.330100 9.758397 2.164219 3.912009 1.096511 3.428098 2.180658 6.254864 6.850236 7.997722 7.024111 5.480819 4.386369 6.007910 6.366678 8.736120 8.917066 9.421499 10.376034 2.466678 5.005059 0.000000 9.229669 7.326666 4.650550 9.846866 7.138095 6.403203 5.865782 4.932711 8.729712 3.455468 9.794370 9.170810 3.911035 2.166561 3.428720 1.096547 2.177925 7.337266 7.996016 6.835831 6.593701 6.013445 6.042207 4.401847 5.012690 8.993439 9.874095 9.716757 10.789369 5.005216 2.466380 4.342534 0.000000 3.238378 3.738140 6.081022 1.018589 4.773771 3.750021 6.045613 5.271639 2.631144 7.403273 3.645733 2.112925 8.347372 8.037389 9.655641 9.390393 10.142167 4.642489 5.191341 3.415778 3.518967 6.483741 6.840903 5.594581 5.731404 2.181237 4.337305 4.384999 3.452541 8.189703 7.640680 10.414002 9.974396 0.000000 2.552364 4.401681 6.807828 1.020252 5.726443 4.335369 6.838680 5.720044 3.416871 8.113078 4.274095 2.079825 9.228847 8.541749 10.509449 9.915971 10.837073 5.878223 6.114554 3.593325 4.456885 7.039512 7.777720 6.001015 5.887291 3.503967 5.228236 4.652114 3.996987 9.207000 7.952203 11.363558 10.368290 1.759733 0.000000 10.701079 8.291837 5.387214 11.215105 7.651957 7.641277 6.272664 6.255798 9.708848 3.969483 10.588417 10.486424 3.450589 3.452019 2.187783 2.185581 1.094880 7.695694 8.355279 8.347412 7.688908 6.541953 5.991663 5.974589 6.511655 9.859743 10.404760 10.583375 11.635688 4.338641 4.337308 2.522283 2.520402 11.203186 11.893346 0.000000 C13H19N3O 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 0 214.15859999999992 AuxInfo=1/0/N:11,17,15,16,13,14,5,6,7,8,9,10,12,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,17.1/rA:36O1NNNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s1s4s9;s10;s10;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s13;s14;s15;s16;s4;s4;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3728422 0.1895180 0.1745693 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= 9870 NPrTT= 49869 LenC2= 8748 LenP2D= 28482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.58D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -744.932063976721 -744.865930986053 0.066132990668 -745.136098974420 -0.270167988368 -745.001427925312 0.134671049108 -745.232393996297 -0.230966070985 -745.262867049602 -0.030473053305 -745.264111146272 -0.001244096670 -745.264343397633 -0.000232251361 -745.264360450551 -0.000017052917 -745.264362838986 -0.000002388435 -745.264566127972 -0.000203288986 -745.264566457609 -0.000000329637 -745.264566375244 0.000000082365 -745.264566544936 -0.000000169692 -745.264566564084 -0.000000019148 -745.264566564962 -0.000000000878 -745.264566565093 -0.000000000131 -745.264566565091 0.000000000002 -745.264566565 18 7.415032929507e+02 -4.109938507069e+03 1.435656114741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812855. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.14D-15 1.00D-09 XBig12= 3.55D+02 1.31D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 1.04D+02 2.48D+00. 108 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 3.57D-01 6.24D-02. 108 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 8.02D-05 8.04D-04. 62 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 2.46D-08 2.13D-05. 4 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 2.52D-12 1.22D-07. 1 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 7.13D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 499 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.029 -1.326 154.408 -1.045 6.197 110.544 354.726 -0.395 286.304 -1.358 27.093 214.058 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2371.400S 2018-02-21T16:29:28.000+01:00 -18.73524 -14.02949 -14.00887 -13.99773 -10.00726 -9.94741 -9.93683 -9.92824 -9.92584 -9.92509 -9.92239 -9.89553 -9.89506 -9.89281 -9.89159 -9.89036 -9.88693 -0.94929 -0.87203 -0.83966 -0.83115 -0.75650 -0.70719 -0.70107 -0.66606 -0.66285 -0.61678 -0.59915 -0.57910 -0.54214 -0.52970 -0.52508 -0.50169 -0.49018 -0.47326 -0.44634 -0.43860 -0.42087 -0.42073 -0.41461 -0.40876 -0.38224 -0.37920 -0.37424 -0.36759 -0.36292 -0.35569 -0.34400 -0.33637 -0.33164 -0.31966 -0.31636 -0.31184 -0.30937 -0.30498 -0.29969 -0.28381 -0.24048 -0.23526 -0.21411 -0.20334 -0.17424 -0.15846 -0.03030 -0.02632 -0.01446 0.04344 0.07897 0.08044 0.08846 0.09722 0.09955 0.10136 0.10302 0.11016 0.12733 0.13237 0.13425 0.13691 0.14308 0.14533 0.14803 0.15365 0.15722 0.16333 0.16825 0.17818 0.18060 0.18522 0.19055 0.19635 0.20125 0.20858 0.21648 0.22720 0.22973 0.23583 0.24675 0.25922 0.26595 0.27617 0.28173 0.29542 0.30059 0.31097 0.32124 0.32778 0.33105 0.33360 0.34715 0.35236 0.35788 0.36289 0.37219 0.37520 0.37991 0.38753 0.39589 0.40320 0.40949 0.41654 0.42488 0.42735 0.42879 0.43866 0.44600 0.45277 0.45837 0.46973 0.47810 0.48104 0.49782 0.50476 0.51207 0.51891 0.52477 0.54535 0.57350 0.59810 0.61393 0.63444 0.63877 0.65057 0.66444 0.66533 0.70671 0.72109 0.75344 0.77506 0.79749 0.79904 0.82134 0.84591 0.86378 0.86830 0.89657 0.91168 0.91755 0.92947 0.93869 0.95744 0.96910 0.98104 0.99753 1.00286 1.02020 1.02856 1.04551 1.06112 1.07159 1.09265 1.10321 1.11457 1.13988 1.14818 1.15003 1.17084 1.17398 1.19635 1.21774 1.24342 1.28827 1.29449 1.32038 1.34820 1.42278 1.49660 1.54534 1.57842 1.58437 1.74632 22.30991 22.44465 22.53289 22.56346 22.56756 22.58158 22.58864 22.62726 22.63994 22.65032 22.68722 22.69393 22.78529 31.43975 31.53913 31.57526 41.57395 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 O N N N 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 -0.233319 -0.083246 -0.176178 -0.612544 -0.345781 -0.369562 -0.395557 -0.414245 -0.063819 0.469106 -0.740636 0.162022 -0.381171 -0.377303 -0.226019 -0.234804 -0.268904 0.180983 0.210693 0.240018 0.179221 0.220755 0.204441 0.213513 0.221259 0.164134 0.216833 0.260763 0.223310 0.215121 0.232669 0.217875 0.217939 0.312909 0.334732 0.224794 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N C C C C C C C C C C C C C -0.233319 -0.083246 -0.176178 0.035097 0.045895 0.049677 0.029639 0.020526 0.100314 0.469106 -0.039730 0.162022 -0.166050 -0.144634 -0.008145 -0.016865 -0.044111 0.00000 -8.35223618e-01 4.00480928e-01 1.53146474e+00 2.34028669e+02 -1.32577198e+00 1.54408113e+02 -1.04531001e+00 6.19658237e+00 1.10543766e+02 -10.9811 -1.7375 -0.0011 -0.0010 -0.0006 7.8904 24.3757 35.1894 38.6136 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0432 34.9005 38.3467 62.6230 86.7531 116.3705 144.0794 189.6656 213.6239 238.4744 255.9322 264.8646 289.1459 316.7517 347.6188 391.5338 408.3514 429.4948 444.6106 471.5856 515.3560 516.5411 530.9615 602.5575 607.4446 614.1795 625.9829 690.8043 715.7071 722.5378 756.2067 766.3880 797.7710 815.3395 846.8646 873.9382 915.0346 952.6152 955.8300 965.9680 975.7390 978.2333 1011.4402 1031.1209 1042.5885 1053.3819 1061.5891 1082.3394 1084.9467 1088.8631 1111.2711 1145.0896 1161.3012 1170.8281 1194.2441 1199.7456 1216.3635 1236.7261 1257.2894 1281.7256 1291.7143 1308.0458 1325.8914 1345.0966 1348.0726 1361.4070 1362.5239 1377.4740 1384.0606 1386.0031 1395.8286 1446.1581 1454.1146 1458.0304 1461.7875 1468.5802 1475.1351 1481.4150 1496.1030 1578.7138 1590.7548 1618.3898 1649.7307 2782.8000 2839.8595 2851.5571 2918.0792 2924.3526 2997.1561 3052.2092 3056.3533 3064.1102 3089.2191 3091.1396 3111.3356 3120.5356 3126.9989 3148.8990 3156.3740 3168.0597 3511.2536 3667.8984 4.7192 4.0047 4.1547 3.1570 5.0156 3.6475 4.8829 1.3712 2.7488 2.9797 2.1517 3.2780 2.3714 3.3484 3.2976 2.1472 2.8729 3.4615 3.5552 2.8178 1.7818 1.5433 3.0094 1.4606 3.5401 6.2148 2.0486 1.8073 3.7149 3.3749 1.8914 3.4215 2.5358 1.3078 1.5537 1.4941 3.5082 2.3428 1.3845 2.0595 1.3363 4.9165 1.8456 2.1412 1.8979 1.7587 2.2463 1.8935 2.4744 1.6517 2.4030 3.0791 3.1227 1.0651 1.7985 1.1401 1.5703 1.4394 1.7988 1.4059 1.2572 1.4426 1.3938 1.4295 1.4131 1.7056 1.7742 1.7138 1.8421 1.7786 1.5015 2.4194 1.0857 1.1119 1.0974 1.1025 1.0845 1.0478 2.3952 5.9419 1.3372 6.0421 4.3349 1.0800 1.0715 1.0700 1.0690 1.0709 1.0353 1.0897 1.0897 1.0882 1.0982 1.0892 1.1011 1.0843 1.0883 1.0918 1.0939 1.1001 1.0446 1.1041 0.0016 0.0029 0.0036 0.0073 0.0222 0.0291 0.0597 0.0291 0.0739 0.0998 0.0830 0.1355 0.1168 0.1979 0.2348 0.1939 0.2823 0.3762 0.4141 0.3692 0.2788 0.2426 0.4999 0.3124 0.7696 1.3812 0.4730 0.5081 1.1212 1.0381 0.6372 1.1840 0.9509 0.5122 0.6565 0.6723 1.7307 1.2526 0.7452 1.1322 0.7496 2.7720 1.1124 1.3413 1.2155 1.1498 1.4916 1.3069 1.7161 1.1538 1.7484 2.3788 2.4813 0.8603 1.5113 0.9669 1.3689 1.2971 1.6753 1.3608 1.2359 1.4543 1.4437 1.5239 1.5130 1.8626 1.9406 1.9159 2.0791 2.0131 1.7236 2.9812 1.3526 1.3927 1.3816 1.4010 1.3904 1.3548 3.1588 8.7254 1.9936 9.3241 6.9511 4.9279 5.0913 5.1262 5.3630 5.3958 5.4797 5.9811 5.9972 6.0196 6.1750 6.1317 6.2801 6.2207 6.2699 6.3786 6.4213 6.5053 7.5881 8.7519 4.7051 3.2935 5.5464 3.4085 1.7894 2.2444 0.9573 1.9026 2.5129 4.5007 0.4391 5.5085 2.7974 13.9553 0.3603 0.9455 0.7430 1.6604 0.5617 1.0280 93.3639 77.6775 14.4287 95.1266 9.9772 0.6293 7.0578 41.7273 14.6518 17.4024 74.0995 17.6188 4.8086 1.3970 0.1233 4.9243 20.9215 33.5799 0.0634 9.2544 0.5448 12.5547 30.4804 18.2890 11.3491 0.2117 3.3871 3.3491 0.8719 6.4931 8.0487 81.8978 43.8950 0.2278 4.4703 1.7348 1.8691 198.7561 55.6074 62.2610 9.0364 40.7414 0.3719 5.8224 5.8966 15.6667 16.9401 30.8175 19.6218 33.6509 8.4133 1.5856 1.5604 9.4854 23.3822 42.5886 3.7220 20.3880 131.8067 10.4847 85.7823 164.2367 241.5699 110.7038 48.3104 137.9489 40.7640 102.4836 20.2383 22.2142 31.7976 33.0707 28.7507 25.7900 14.0326 9.6670 9.1706 39.7739 40.7739 7.3183 27.9202 24.2902 8 7 7 7 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 -0.18 0.05 0.09 0.00 0.01 -0.09 0.00 -0.01 -0.13 0.20 -0.05 0.18 0.01 0.00 -0.08 0.00 -0.02 -0.16 0.01 0.00 -0.10 -0.01 0.00 -0.18 0.02 0.02 -0.01 0.00 -0.01 -0.04 -0.02 0.00 -0.01 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