Gaussian 09 GINC-KIMIK2073 CBGUSER 000276291 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.1799999999999 0 1 AuxInfo=1/0/N:13,16,18,19,17,11,14,15,12,6,9,10,8,7,5,2,3,4,1/E:(3,4)(7,8)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:32O1NNNCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s5;s1s4s5;s4s6;s2;s3s9;s6;s8;s4;s9;s10;s11;s12s16;s14;s15s18;s2;s3;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8776.inp" -scrdir="/scratch/" chk=000276291.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276291 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 7 5 9 20 5 10 21 7 8 13 6 7 8 11 12 10 14 15 16 22 17 23 24 25 26 18 27 19 28 17 29 30 19 31 32 1.2072 1.5002 1.4376 1.021 1.5002 1.4376 1.021 1.4094 1.4298 1.471 1.5154 1.5901 1.4283 1.3802 1.3875 1.4322 1.3858 1.3858 1.4111 1.0911 1.4089 1.0845 1.1037 1.1037 1.108 1.4081 1.086 1.4081 1.086 1.3926 1.0883 1.0907 1.3944 1.0891 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 5 5 10 7 7 8 2 2 2 3 3 6 5 5 8 1 1 4 4 4 6 2 2 10 3 3 9 6 6 16 8 8 17 4 4 4 24 24 25 9 9 18 10 10 19 11 11 17 12 12 16 14 14 19 15 15 18 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 20 20 10 21 21 8 13 13 3 6 7 6 7 7 8 11 11 4 5 5 6 12 12 10 14 14 9 15 15 16 22 22 17 23 23 24 25 26 25 26 26 18 27 27 19 28 28 17 29 29 16 30 30 19 31 31 18 32 32 106.3145 115.1667 115.5173 106.3146 115.1671 115.5179 111.4052 124.556 124.0388 106.8973 111.5848 112.3903 111.5843 112.3901 102.0884 109.959 129.6781 120.3629 125.1707 127.5324 107.297 109.2504 129.1408 121.6087 109.8869 128.9288 121.0791 109.8869 128.929 121.0789 118.3858 120.5034 121.1107 117.2545 121.9687 120.7767 110.8751 110.8755 109.6263 108.9265 108.229 108.2292 117.4904 121.6028 120.9053 117.4904 121.6028 120.9053 120.8544 119.1267 120.0189 121.5336 118.7049 119.7615 121.4305 118.835 119.7345 121.4305 118.8349 119.7346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 20 20 20 5 5 20 20 10 10 10 21 21 21 5 5 21 21 8 8 13 13 7 7 13 13 7 7 7 8 8 8 2 2 3 3 7 7 2 2 3 3 6 6 5 5 11 11 5 5 8 8 4 4 6 6 2 2 14 14 2 2 10 10 3 3 9 9 6 6 22 22 8 8 23 23 9 9 27 27 10 10 28 28 11 11 29 29 14 14 31 31 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 5 5 5 5 5 5 9 9 9 9 5 5 5 5 5 5 10 10 10 10 7 7 7 7 8 8 8 8 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 3 6 7 3 6 7 10 14 10 14 2 6 7 2 6 7 9 15 9 15 1 5 1 5 6 12 6 12 24 25 26 24 25 26 8 11 8 11 8 11 1 4 1 4 1 4 4 12 4 12 16 22 16 22 17 23 17 23 3 15 3 15 18 27 18 27 19 28 19 28 17 29 17 29 16 30 16 30 19 31 19 31 18 32 18 32 12 30 12 30 15 32 15 32 -8.1237 -130.3755 115.6354 -137.4294 100.3188 -13.6703 5.1342 -178.6222 134.2364 -49.52 8.124 130.3761 -115.6353 137.4309 -100.3169 13.6717 -5.1349 178.6219 -134.2381 49.5187 179.9975 -0.0004 0.0007 -179.9972 0.0003 -179.9998 179.9971 -0.003 -119.4337 119.437 0.0013 60.5699 -60.5595 -179.9951 -120.2425 59.7574 120.2419 -59.7582 -0.0001 179.9998 -60.3194 119.6785 60.325 -119.6772 -179.9976 0.0003 -0.0001 -180.0 179.9999 0.0001 180.0 -0.0001 -0.0001 179.9998 -179.9998 0.0001 0.0001 179.9999 0.0004 176.5885 -176.588 0.0001 -175.7527 3.799 0.1222 179.6739 175.7522 -3.7994 -0.1224 -179.674 0.0 180.0 -179.9999 0.0 -0.0002 180.0 180.0 0.0001 -0.1228 179.8676 -179.6778 0.3126 0.1227 -179.8675 179.6777 -0.3125 0.0002 -180.0 -179.9998 0.0 0.0001 179.9902 -179.9902 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 51159 LenC2= 8933 LenP2D= 29655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.87D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00607 0.00675 0.00752 0.00957 0.01184 0.01323 0.01490 0.01555 0.01674 0.01756 0.01776 0.01982 0.02026 0.02040 0.02074 0.02077 0.02081 0.02082 0.02124 0.02156 0.02164 0.02170 0.02203 0.02334 0.05617 0.05889 0.07240 0.07645 0.10221 0.12658 0.13588 0.13926 0.15088 0.15969 0.15987 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16011 0.16048 0.20938 0.21489 0.22000 0.22072 0.22659 0.22936 0.23827 0.24509 0.24601 0.24622 0.25001 0.25773 0.29216 0.30278 0.31295 0.32819 0.33260 0.33280 0.34693 0.34742 0.34922 0.34945 0.35034 0.35281 0.35355 0.35436 0.35632 0.36117 0.37328 0.37877 0.38148 0.40041 0.41354 0.41583 0.43161 0.43391 0.43696 0.44176 0.44881 0.45701 0.46203 0.46764 0.46815 0.47904 0.50207 0.86374 RFO step: Lambda=-6.62235541D-07. 1 2 3 0.00166198 0.00000252 0.00000000 0.00000153 0.00000099 0.00000099 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 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 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 2.37362 2.79034 2.67082 1.92312 2.79043 2.67079 1.92311 2.65107 2.69585 2.76370 2.88964 3.03144 2.67851 2.64403 2.65707 2.69555 2.64710 2.64710 2.68459 2.06928 2.68207 2.06854 2.08945 2.08945 2.08299 2.69441 2.06975 2.69441 2.06975 2.67387 2.06910 2.07076 2.66573 2.06994 2.06994 1.93897 2.09476 2.15225 1.93898 2.09478 2.15226 1.94339 2.15911 2.18069 1.76245 2.00882 1.96190 2.00889 1.96230 1.76891 1.91598 2.26409 2.10312 2.19422 2.21391 1.87504 1.92145 2.23633 2.12541 1.87700 2.29012 2.11544 1.87698 2.29014 2.11544 2.07261 2.09397 2.11661 2.04940 2.12701 2.10678 1.93790 1.93783 1.87813 1.90027 1.90460 1.90457 2.05645 2.11982 2.10689 2.05645 2.11982 2.10689 2.09893 2.09443 2.08983 2.11691 2.07951 2.08677 2.11128 2.08002 2.09189 2.11128 2.08002 2.09188 -0.22126 -2.39620 1.87366 -2.91832 1.18993 -0.82340 0.14706 -3.03336 2.82684 -0.35358 0.22117 2.39606 -1.87347 2.91830 -1.18999 0.82367 -0.14680 3.03345 -2.82667 0.35358 -3.13825 -0.00204 0.00343 3.13965 0.00125 -3.14070 -3.14043 0.00080 -2.08322 2.08324 0.00006 1.05847 -1.05825 -3.14144 -2.12287 1.01921 2.12087 -1.02024 -0.00126 3.14081 -0.99105 2.15600 0.98378 -2.15236 3.13810 0.00197 0.00015 -3.14111 3.14132 0.00006 3.14123 -0.00036 0.00016 -3.14143 -3.14144 0.00025 -0.00024 3.14144 -0.00015 3.10744 -3.10760 -0.00001 -3.10442 0.04508 -0.00611 -3.13979 3.10462 -0.04496 0.00613 3.13973 -0.00019 3.14152 3.14140 -0.00007 0.00022 -3.14149 -3.14147 0.00001 0.00609 -3.13167 3.13984 0.00208 -0.00612 3.13163 -3.13979 -0.00204 0.00000 -3.14148 3.14147 -0.00001 0.00001 -3.13771 3.13775 0.00002 0.00024 0.00002 -0.00010 -0.00001 -0.00008 -0.00008 0.00000 -0.00004 -0.00006 -0.00004 0.00004 0.00002 -0.00006 0.00003 0.00007 -0.00005 0.00006 0.00005 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00005 0.00001 0.00001 0.00005 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00005 0.00006 -0.00002 0.00000 0.00006 0.00002 -0.00005 -0.00001 -0.00004 0.00001 0.00002 0.00003 -0.00003 0.00000 0.00006 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00008 0.00007 -0.00009 0.00006 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00005 0.00003 0.00010 -0.00006 0.00008 -0.00007 0.00008 -0.00007 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00010 -0.00035 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0.00171 0.00090 0.00061 0.00055 -0.00147 -0.00081 -0.00029 0.00037 -0.00193 -0.00159 -0.00194 -0.00088 -0.00055 -0.00089 0.00114 0.00069 0.00008 -0.00037 -0.00423 0.00258 -0.00434 0.00247 -0.00159 -0.00113 -0.00147 -0.00101 -0.00009 0.00005 -0.00008 -0.00023 -0.00008 -0.00021 0.00141 0.00080 0.00115 0.00053 0.00161 0.00099 0.00465 -0.00226 0.00452 -0.00238 0.00441 -0.00250 -0.00020 -0.00062 0.00035 -0.00007 0.00047 0.00047 -0.00021 -0.00020 -0.00019 -0.00031 0.00031 0.00019 0.00019 0.00059 -0.00039 0.00001 -0.00063 -0.00106 0.00011 -0.00032 0.00037 0.00090 -0.00014 0.00039 0.00024 0.00009 0.00024 0.00009 -0.00027 -0.00013 -0.00016 -0.00002 -0.00011 -0.00016 0.00032 0.00027 0.00014 0.00021 -0.00038 -0.00032 0.00000 -0.00014 0.00015 0.00001 -0.00002 -0.00008 0.00003 -0.00003 2.37354 2.79054 2.67066 1.92316 2.79051 2.67066 1.92317 2.65128 2.69544 2.76361 2.88988 3.03194 2.67843 2.64403 2.65723 2.69556 2.64725 2.64725 2.68465 2.06930 2.68208 2.06859 2.08949 2.08949 2.08296 2.69444 2.06979 2.69444 2.06979 2.67394 2.06912 2.07078 2.66583 2.06996 2.06996 1.93919 2.09487 2.15243 1.93918 2.09487 2.15243 1.94335 2.15890 2.18094 1.76245 2.00903 1.96205 2.00902 1.96195 1.76877 1.91591 2.26403 2.10325 2.19435 2.21384 1.87499 1.92176 2.23618 2.12524 1.87704 2.29010 2.11543 1.87705 2.29009 2.11543 2.07264 2.09417 2.11637 2.04949 2.12711 2.10658 1.93795 1.93797 1.87820 1.90006 1.90456 1.90457 2.05646 2.11989 2.10681 2.05646 2.11989 2.10681 2.09883 2.09440 2.08996 2.11692 2.07934 2.08693 2.11128 2.07989 2.09201 2.11128 2.07989 2.09201 -0.21921 -2.39443 1.87536 -2.91742 1.19054 -0.82285 0.14559 -3.03416 2.82655 -0.35320 0.21924 2.39447 -1.87541 2.91742 -1.19054 0.82277 -0.14566 3.03414 -2.82659 0.35321 3.14071 0.00055 -0.00091 -3.14107 -0.00033 3.14135 3.14129 -0.00021 -2.08331 2.08329 -0.00002 1.05825 -1.05833 3.14154 -2.12146 1.02001 2.12202 -1.01971 0.00034 -3.14138 -0.98640 2.15374 0.98830 -2.15474 -3.14067 -0.00053 -0.00005 3.14146 -3.14152 -0.00002 -3.14149 0.00010 -0.00004 3.14155 3.14155 -0.00006 0.00007 -3.14155 0.00004 3.10803 -3.10799 0.00000 -3.10505 0.04402 -0.00600 -3.14011 3.10499 -0.04406 0.00599 3.14012 0.00005 -3.14157 -3.14154 0.00002 -0.00006 3.14156 3.14156 -0.00001 0.00598 -3.13183 3.14016 0.00234 -0.00598 3.13184 -3.14017 -0.00235 0.00000 3.14156 -3.14156 0.00000 0.00000 -3.13779 3.13778 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000034 0.007491 0.001662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.693079e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 7 5 9 20 5 10 21 7 8 13 6 7 8 11 12 10 14 15 16 22 17 23 24 25 26 18 27 19 28 17 29 30 19 31 32 1.2561 1.4766 1.4133 1.0177 1.4766 1.4133 1.0177 1.4029 1.4266 1.4625 1.5291 1.6042 1.4174 1.3992 1.4061 1.4264 1.4008 1.4008 1.4206 1.095 1.4193 1.0946 1.1057 1.1057 1.1023 1.4258 1.0953 1.4258 1.0953 1.4149 1.0949 1.0958 1.4106 1.0954 1.0954 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 9 5 5 10 7 7 8 2 2 2 3 3 6 5 5 8 1 1 4 4 4 6 2 2 10 3 3 9 6 6 16 8 8 17 4 4 4 24 24 25 9 9 18 10 10 19 11 11 17 12 12 16 14 14 19 15 15 18 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 20 20 10 21 21 8 13 13 3 6 7 6 7 7 8 11 11 4 5 5 6 12 12 10 14 14 9 15 15 16 22 22 17 23 23 24 25 26 25 26 26 18 27 27 19 28 28 17 29 29 16 30 30 19 31 31 18 32 32 111.0946 120.0207 123.315 111.0951 120.0222 123.3152 111.3482 123.7076 124.9442 100.9808 115.0971 112.4087 115.101 112.4315 101.3513 109.7776 129.7227 120.4997 125.7197 126.8476 107.4319 110.0907 128.1324 121.7769 107.544 131.2141 121.2057 107.5428 131.2156 121.2057 118.7517 119.9756 121.2726 117.4222 121.8684 120.7093 111.0337 111.0294 107.6091 108.8773 109.1257 109.1236 117.8262 121.4565 120.7157 117.826 121.4566 120.7158 120.2597 120.0021 119.7382 121.2898 119.1473 119.5629 120.9672 119.1761 119.8564 120.9673 119.1761 119.8562 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 20 20 20 5 5 20 20 10 10 10 21 21 21 5 5 21 21 8 8 13 13 7 7 13 13 7 7 7 8 8 8 2 2 3 3 7 7 2 2 3 3 6 6 5 5 11 11 5 5 8 8 4 4 6 6 2 2 14 14 2 2 10 10 3 3 9 9 6 6 22 22 8 8 23 23 9 9 27 27 10 10 28 28 11 11 29 29 14 14 31 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 5 5 5 5 5 5 9 9 9 9 5 5 5 5 5 5 10 10 10 10 7 7 7 7 8 8 8 8 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 3 6 7 3 6 7 10 14 10 14 2 6 7 2 6 7 9 15 9 15 1 5 1 5 6 12 6 12 24 25 26 24 25 26 8 11 8 11 8 11 1 4 1 4 1 4 4 12 4 12 16 22 16 22 17 23 17 23 3 15 3 15 18 27 18 27 19 28 19 28 17 29 17 29 16 30 16 30 19 31 19 31 18 32 18 32 12 30 12 30 15 32 15 -12.6774 -137.2922 107.3526 -167.2073 68.1779 -47.1772 8.4259 -173.7985 161.9659 -20.2585 12.672 137.2841 -107.3417 167.2064 -68.1815 47.1927 -8.4112 173.8039 -161.9563 20.2588 180.1914 -0.1166 0.1965 -180.1116 0.0718 180.0511 180.0666 0.046 -119.3597 119.361 0.0032 60.6461 -60.6333 180.0089 -121.6314 58.3962 121.5168 -58.4556 -0.0723 -180.0447 -56.7828 123.5298 56.3665 -123.3209 -180.1999 0.1126 0.0088 180.0279 -180.0159 0.0032 -180.0208 -0.0209 0.0093 180.0093 180.0089 0.0141 -0.0139 -180.0087 -0.0087 178.0432 -178.0524 -0.0005 -177.8701 2.5829 -0.35 -179.897 177.8816 -2.576 0.3511 179.8936 -0.0108 -180.0041 -180.0108 -0.0041 0.0123 180.0059 180.0072 0.0008 0.349 -179.4313 179.8994 0.1192 -0.3504 179.4293 -179.8964 -0.1167 -0.0002 180.0063 -180.0068 -0.0004 0.0008 -179.7774 179.7796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 238.1799999999999 AuxInfo=1/0/N:13,16,18,19,17,11,14,15,12,6,9,10,8,7,5,2,3,4,1/E:(3,4)(7,8)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:32O1NNNCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s5;s1s4s5;s4s6;s2;s3s9;s6;s8;s4;s9;s10;s11;s12s16;s14;s15s18;s2;s3;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.149251 0.000000 3.149284 2.410234 0.000000 2.324657 3.498940 3.498928 0.000000 2.514870 1.500164 1.500164 2.418165 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13243 0.85923 0.97327 0.82959 1.25810 1.13007 1.02586 0.36986 0.23243 0.35545 1.15932 0.83087 0.83081 0.81392 0.93465 1.15952 0.96171 0.11492 0.40489 0.18797 1.15932 0.83087 0.83081 0.81391 0.93465 1.15955 0.96168 0.11492 0.40494 0.18793 1.15918 0.83101 0.82106 0.72043 0.96820 0.96114 1.15533 0.05691 0.09482 0.43766 1.17441 0.81372 0.72729 0.67136 0.87428 0.89048 0.76766 -0.04088 0.17837 0.06922 1.17429 0.81380 0.75309 0.35893 0.88880 0.93270 0.80374 -0.28947 -0.10600 0.20790 1.17450 0.81393 0.78660 0.24826 0.84888 0.91207 0.74678 0.14973 0.11097 0.17873 1.17435 0.81387 0.76323 0.32716 0.96911 0.81072 0.81254 -0.09715 -0.02687 0.21740 1.17435 0.81397 0.76483 0.32497 0.85363 0.83004 0.90734 -0.07949 0.20370 -0.02796 1.17435 0.81397 0.76483 0.32497 0.85363 0.83004 0.90734 -0.07949 0.20368 -0.02795 1.17435 0.81399 0.75366 0.56133 0.94659 0.93485 0.74826 0.17203 0.10076 0.21130 1.17428 0.81409 0.74683 0.51969 0.92747 0.92795 0.80079 0.11916 0.05568 0.26236 1.17422 0.81442 0.73229 0.71178 0.87979 0.86084 0.95738 0.15663 0.15587 0.20300 1.17429 0.81413 0.74554 0.53271 0.90788 0.80305 0.94119 0.04492 0.24748 0.18141 1.17429 0.81413 0.74554 0.53271 0.90788 0.80305 0.94119 0.04492 0.24748 0.18141 1.17436 0.81414 0.75300 0.51418 0.91127 0.94372 0.77274 -0.04283 0.15899 0.25253 1.17439 0.81412 0.75558 0.52789 0.94401 0.91527 0.75676 0.09441 -0.00515 0.23987 1.17437 0.81417 0.75290 0.50645 0.92122 0.78349 0.92059 0.11395 0.24798 -0.00138 1.17437 0.81417 0.75290 0.50645 0.92122 0.78349 0.92058 0.11395 0.24798 -0.00139 0.49859 0.20838 0.49859 0.20838 0.51485 0.22054 0.51925 0.23319 0.51013 0.25184 0.51013 0.25185 0.50241 0.23033 0.51837 0.24142 0.51837 0.24142 0.51871 0.24928 0.51814 0.25295 0.51924 0.25622 0.51924 0.25622 3.3216 0.3366 -0.0001 3.3386 -95.0361 -112.8554 -103.9523 6.6983 -0.0003 0.0008 8.9119 -8.9075 -0.0044 6.6983 -0.0003 0.0008 34.8299 -27.4565 -0.0263 41.9087 8.2046 -0.0067 -30.0688 17.3362 -0.0016 -0.0059 -4422.4667 -1447.7204 -432.2011 23.4673 -0.0027 -75.3691 0.0335 -0.0087 0.0544 -1005.8529 -869.6821 -340.7763 0.0131 0.0088 -2.7927 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 0 238.1799999999999 AuxInfo=1/0/N:13,16,18,19,17,11,14,15,12,6,9,10,8,7,5,2,3,4,1/E:(3,4)(7,8)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:32O1NNNCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s5;s1s4s5;s4s6;s2;s3s9;s6;s8;s4;s9;s10;s11;s12s16;s14;s15s18;s2;s3;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.146210 0.000000 3.144042 2.278459 0.000000 2.367133 3.516764 3.515492 0.000000 2.562760 1.476582 1.476633 2.426891 0.000000 3.652241 2.536517 2.536615 2.330956 1.529131 0.000000 1.256068 2.561169 2.561551 1.402886 1.604168 2.424296 0.000000 3.545018 3.518699 3.517922 1.426580 2.411237 1.417409 2.336734 0.000000 3.682026 1.413335 2.290739 4.626746 2.383276 3.643763 3.442081 4.730101 0.000000 3.680969 2.290766 1.413323 4.626187 2.383315 3.643787 3.442328 4.729746 1.426423 0.000000 5.017183 3.276886 3.277380 3.651085 2.651508 1.399163 3.810414 2.445357 4.223818 4.223999 0.000000 4.858064 4.774674 4.773716 2.547410 3.754499 2.466799 3.700205 1.406062 6.021393 6.020911 2.867999 0.000000 2.954385 4.846831 4.844597 1.462487 3.848373 3.737594 2.526690 2.562037 5.924467 5.923383 4.977780 3.133851 0.000000 4.727863 2.562920 3.622952 5.905666 3.757442 4.961153 4.689765 6.047867 1.400784 2.463203 5.412214 7.314109 7.137801 0.000000 4.726210 3.622976 2.562928 5.904786 3.757496 4.961189 4.690135 6.047309 2.463205 1.400787 5.412498 7.313310 7.135990 2.877950 0.000000 6.022293 4.589171 4.589264 4.214432 3.902067 2.426530 4.769187 2.801992 5.624775 5.624764 1.420626 2.470319 5.298232 6.791885 6.791866 0.000000 5.949503 5.190179 5.189673 3.784275 4.317974 2.806669 4.717848 2.414442 6.375034 6.374741 2.458888 1.419291 4.541065 7.614389 7.613894 1.414949 0.000000 5.574107 3.792768 4.195132 6.956173 4.745494 5.998798 5.667196 7.131563 2.420697 2.805700 6.387903 8.419247 8.176949 1.425821 2.468346 7.794443 8.688573 0.000000 5.573414 4.195143 3.792767 6.955804 4.745513 5.998813 5.667342 7.131330 2.805699 2.420698 6.388023 8.418906 8.176171 2.468344 1.425821 7.794437 8.688361 1.410643 0.000000 3.325578 1.017673 3.241647 3.611413 2.172457 2.954067 2.818701 3.684830 2.147821 3.247084 3.702575 4.852859 4.799590 2.921391 4.527666 4.858060 5.327574 4.295858 4.931450 0.000000 3.321825 3.241641 1.017669 3.609149 2.172516 2.954221 2.819328 3.683475 3.247038 2.147809 3.703377 4.851142 4.795469 4.527618 2.921408 4.858225 5.326679 4.931424 4.295855 4.157460 0.000000 5.475389 3.223368 3.224477 4.495647 2.932339 2.165110 4.367830 3.437130 3.878700 3.879193 1.095018 3.962953 5.894654 4.926297 4.927077 2.198252 3.458117 5.789659 5.789988 3.769215 3.770949 0.000000 5.233745 5.636666 5.635389 2.871338 4.600057 3.465772 4.213367 2.190988 6.904092 6.903445 3.962614 1.094626 2.912534 8.192797 8.191699 3.461935 2.190749 9.314443 9.313968 5.628399 5.626066 5.057578 0.000000 3.707303 5.625969 5.246509 2.126547 4.444561 4.155787 3.250605 2.900471 6.649707 6.452630 5.279523 3.159972 1.105691 7.931378 7.595858 5.429287 4.537264 8.891775 8.747001 5.703796 5.000523 6.242707 2.743011 0.000000 3.708982 5.250682 5.625087 2.126491 4.445705 4.156345 3.250562 2.900321 6.455879 6.650436 5.280121 3.159248 1.105688 7.600217 7.931463 5.429441 4.536856 8.750307 8.893232 5.006842 5.700740 6.243598 2.741493 1.798942 0.000000 2.494076 5.003633 5.001580 2.080682 4.127833 4.394579 2.577117 3.428778 5.923155 5.922149 5.731572 4.191310 1.102273 7.044316 7.042617 6.225380 5.579320 8.011611 8.010874 4.941759 4.937959 6.550845 4.014566 1.798944 1.798919 0.000000 5.170689 2.906766 4.471855 6.267491 4.301484 5.386296 5.136063 6.402145 2.182448 3.463068 5.804768 7.610719 7.440735 1.095264 3.973206 7.109751 7.899958 2.197245 3.460876 2.891232 5.425031 5.353779 8.459201 8.324795 7.760037 7.350480 0.000000 5.167993 4.471883 2.906786 6.266016 4.301564 5.386363 5.136638 6.401217 3.463070 2.182451 5.805257 7.609371 7.437655 3.973206 1.095264 7.109743 7.899134 3.460878 2.197246 5.425086 2.891278 5.355074 8.457327 7.754155 8.323375 7.347581 5.068455 0.000000 7.060947 5.367903 5.368205 5.308470 4.820731 3.421359 5.814829 3.896847 6.297567 6.297653 2.184630 3.456183 6.381108 7.368744 7.368890 1.094923 2.176676 8.312073 8.312140 5.645416 5.645945 2.536587 4.358395 6.475569 6.475773 7.318671 7.662935 7.663215 0.000000 6.953071 6.261988 6.261387 4.703225 5.412385 3.902423 5.742230 3.409607 7.455242 7.454888 3.448199 2.174891 5.251722 8.674625 8.674011 2.175504 1.095798 9.754275 9.754009 6.350989 6.349914 4.361567 2.512063 5.123427 5.122756 6.333920 8.927024 8.925990 2.498717 0.000000 6.494907 4.719154 5.288607 7.951970 5.779218 7.012897 6.657548 8.143252 3.413224 3.901017 7.356559 9.421045 9.141833 2.180715 3.457453 8.745843 9.667960 1.095363 2.174439 5.086881 6.022878 6.714096 10.313929 9.898088 9.670611 8.935279 2.519287 4.361681 9.217645 10.722949 0.000000 6.493845 5.288618 4.719160 7.951395 5.779246 7.012923 6.657764 8.142891 3.901016 3.413225 7.356752 9.420508 9.140593 3.457451 2.180715 8.745842 9.667629 2.174438 1.095363 6.022905 5.086889 6.714609 10.313171 9.666653 9.899087 8.934099 4.361679 2.519289 9.217763 10.722526 2.501243 0.000000 0.7861758 0.2559681 0.2156094 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 51159 LenC2= 8898 LenP2D= 29470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.34D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -817.465226885905 -817.374735519717 0.090491366188 -817.691497491295 -0.316761971578 -817.693956727064 -0.002459235768 -817.768321837810 -0.074365110746 -817.803816356131 -0.035494518322 -817.804600282359 -0.000783926228 -817.804949431072 -0.000349148713 -817.804967155382 -0.000017724310 -817.805165775854 -0.000198620472 -817.805164577941 0.000001197912 -817.805166319733 -0.000001741791 -817.805166334151 -0.000000014419 -817.805166388650 -0.000000054498 -817.805166393268 -0.000000004618 -817.805166393385 -0.000000000117 -817.805166393402 -0.000000000017 -817.805166393 17 8.143370789786e+02 -4.626657319673e+03 1.633218800175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30680291e+00 1.32415035e-01 -2.37126079e-05 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039449398 0.064862732 -0.000005086 -0.013623609 0.004721571 -0.018915873 -0.013624430 0.004724516 0.018915106 0.003853921 -0.000441478 0.000001586 0.016365859 -0.002365155 -0.000001565 0.009498939 0.016094014 -0.000001092 0.040027001 -0.059429319 0.000007514 -0.020472267 0.003239078 -0.000000902 0.014698206 -0.001365226 -0.009783977 0.014696920 -0.001364052 0.009784194 -0.004556005 -0.007578894 0.000000762 0.005882773 0.002954672 -0.000000513 -0.005303171 0.001291305 -0.000002272 -0.001185294 -0.000340895 0.005282461 -0.001185115 -0.000341865 -0.005282276 -0.006225650 -0.012240737 0.000001148 0.013375391 -0.000201419 0.000000334 -0.009866013 -0.000789733 0.008390576 -0.009864658 -0.000791178 -0.008390435 0.002842086 0.001287708 0.004698833 0.002842026 0.001287264 -0.004699723 -0.001900716 -0.001170477 0.000000104 0.006032126 0.003593360 -0.000000432 0.000855044 -0.000975402 -0.000982089 0.000854456 -0.000976186 0.000982862 -0.001239162 -0.005030553 0.000000140 0.000208245 -0.000197001 0.006032317 0.000208217 -0.000198107 -0.006032160 0.001340728 -0.004684125 0.000000393 0.003008124 -0.002008443 0.000000175 -0.004046972 -0.000782801 0.001750067 -0.004047602 -0.000783173 -0.001750179 0.064862732 0.012474041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -817.817538411905 -817.817574811705 -0.000036399801 -817.817574225819 0.000000585886 -817.817575043845 -0.000000818027 -817.817575092584 -0.000000048739 -817.817575113371 -0.000000020787 -817.817575114687 -0.000000001316 -817.817575114713 -0.000000000026 -817.817575114742 -0.000000000029 -817.817575115 9 8.138021741176e+02 -4.610002212138e+03 1.625227314348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13253 0.85915 0.97824 0.84685 1.23579 1.11550 1.02162 0.37436 0.26627 0.36672 1.15910 0.83116 0.81179 0.77776 0.93388 1.22987 0.95158 0.10851 0.48403 0.16732 1.15910 0.83116 0.81183 0.77768 0.93396 1.22975 0.95156 0.10847 0.48389 0.16734 1.15917 0.83102 0.82149 0.71406 0.97459 0.96328 1.15338 0.05986 0.08480 0.43460 1.17441 0.81378 0.72877 0.62957 0.87374 0.88359 0.77111 -0.08948 0.11542 0.05990 1.17429 0.81383 0.74810 0.40150 0.88844 0.92567 0.80987 -0.24286 -0.11107 0.22632 1.17458 0.81395 0.78687 0.28416 0.83500 0.90526 0.72923 0.13175 0.09505 0.18335 1.17436 0.81386 0.76236 0.34854 0.96487 0.81693 0.80612 -0.11126 -0.01863 0.21764 1.17433 0.81401 0.76428 0.29902 0.85246 0.83051 0.91272 -0.08302 0.19561 -0.02641 1.17433 0.81402 0.76428 0.29907 0.85236 0.83055 0.91281 -0.08287 0.19563 -0.02643 1.17439 0.81400 0.75312 0.57365 0.94185 0.92930 0.74116 0.15733 0.10823 0.21857 1.17431 0.81411 0.74642 0.53420 0.91740 0.92368 0.79529 0.11132 0.06026 0.26397 1.17421 0.81440 0.73300 0.71087 0.89836 0.84837 0.95543 0.16337 0.14386 0.20193 1.17431 0.81418 0.74242 0.53518 0.89488 0.81352 0.92860 0.03704 0.27029 0.17758 1.17431 0.81418 0.74243 0.53516 0.89488 0.81350 0.92860 0.03702 0.27027 0.17754 1.17439 0.81417 0.75252 0.52791 0.90262 0.93773 0.76891 -0.03471 0.15207 0.25556 1.17443 0.81414 0.75627 0.54161 0.93941 0.90900 0.74701 0.10099 -0.01178 0.24155 1.17439 0.81421 0.75155 0.51749 0.91533 0.78078 0.91106 0.10132 0.26120 0.00333 1.17439 0.81421 0.75155 0.51749 0.91531 0.78081 0.91108 0.10122 0.26120 0.00343 0.49480 0.21416 0.49479 0.21411 0.51255 0.21984 0.51440 0.24134 0.50939 0.25562 0.50940 0.25566 0.50374 0.22373 0.51499 0.26228 0.51498 0.26228 0.51514 0.25314 0.51540 0.25602 0.51640 0.26641 0.51640 0.26641 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 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.197046 -0.455003 -0.454729 -0.196249 0.039174 0.365905 0.060792 0.225218 0.266476 0.266266 -0.411586 -0.340974 -0.643799 -0.387995 -0.387886 -0.251168 -0.212624 -0.230675 -0.230687 0.291041 0.291099 0.267606 0.244258 0.234993 0.234942 0.272522 0.222731 0.222733 0.231712 0.228579 0.217184 0.217186 0.00000 1.92542257e+00 -3.20456004e-01 2.63664753e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8939 -0.8145 0.0007 4.9613 -98.6296 -114.6245 -101.3209 5.9954 -0.0089 -0.0061 6.2288 -9.7662 3.5374 5.9954 -0.0089 -0.0061 52.8832 -27.7149 -0.0904 49.7684 11.6449 -0.0695 -27.8466 11.8548 -0.0303 0.0067 -4637.6531 -1397.3577 -408.5002 36.2296 -0.1671 -4.6414 0.1954 -0.0823 0.1554 -1051.7886 -913.9841 -343.5286 -0.0030 -0.0431 23.2052 0 -817.8175751 8.631E-9 9.227E-5 4.630931,-7.2609177,2.6299868,4.4574218,-0.0066247,-0.0045634 C01 [X(C15H13N3O1)] 1.9254226 -0.320456 0.0002637 @ -0.000148280 0.000195993 0.000226531 -0.000160841 0.000014720 -0.000032539 -0.000052566 0.000075563 0.000063521 0.000090515 -0.000063320 0.000148320 -0.000054753 -0.000012974 0.000204909 0.000112226 -0.000004648 -0.000047524 0.000206168 -0.000153078 -0.000613653 -0.000217747 0.000066497 -0.000004618 0.000145416 -0.000040967 -0.000050236 0.000124421 -0.000001491 0.000076426 -0.000011353 0.000010703 0.000018994 0.000039343 -0.000026164 0.000017167 -0.000082946 0.000013160 0.000027266 -0.000053806 -0.000008965 0.000015181 -0.000042747 0.000004701 -0.000016390 -0.000038728 -0.000047950 -0.000000239 0.000036572 0.000033482 -0.000011310 0.000010061 0.000016207 0.000043397 0.000005331 0.000010162 -0.000043948 0.000012484 -0.000014180 -0.000007708 0.000020238 -0.000010777 -0.000001883 0.000008229 -0.000016521 0.000000425 0.000017761 0.000002224 0.000001327 0.000009396 -0.000007028 -0.000000087 0.000022631 0.000003205 -0.000001608 -0.000001232 -0.000014115 -0.000010612 0.000000354 -0.000013534 0.000012640 0.000000047 -0.000014068 -0.000012827 0.000000071 -0.000005914 -0.000000295 0.000010514 0.000005923 -0.000000148 -0.000003910 0.000003130 0.000009337 -0.000002870 0.000000023 -0.000009814 238.1799999999999 AuxInfo=1/0/N:13,16,18,19,17,11,14,15,12,6,9,10,8,7,5,2,3,4,1/E:(3,4)(7,8)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:32O1NNNCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s5;s1s4s5;s4s6;s2;s3s9;s6;s8;s4;s9;s10;s11;s12s16;s14;s15s18;s2;s3;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000276291 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1799999999999 0 1 AuxInfo=1/0/N:13,16,18,19,17,11,14,15,12,6,9,10,8,7,5,2,3,4,1/E:(3,4)(7,8)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:32O1NNNCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s5;s1s4s5;s4s6;s2;s3s9;s6;s8;s4;s9;s10;s11;s12s16;s14;s15s18;s2;s3;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9339.inp" -scrdir="/scratch/" chk=000276291-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 000276291 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000614 0.000093 0.004688 0.001717 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.552211e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1353.1551322711 216 508 216 66 66 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 32 32 32 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 0 238.1799999999999 AuxInfo=1/0/N:13,16,18,19,17,11,14,15,12,6,9,10,8,7,5,2,3,4,1/E:(3,4)(7,8)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:32O1NNNCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s5;s1s4s5;s4s6;s2;s3s9;s6;s8;s4;s9;s10;s11;s12s16;s14;s15s18;s2;s3;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.146211 0.000000 3.144043 2.278459 0.000000 2.367132 3.516765 3.515492 0.000000 2.562760 1.476583 1.476633 2.426890 0.000000 3.652241 2.536517 2.536615 2.330956 1.529131 0.000000 1.256068 2.561169 2.561551 1.402886 1.604167 2.424296 0.000000 3.545019 3.518700 3.517923 1.426581 2.411237 1.417409 2.336735 0.000000 3.682027 1.413335 2.290739 4.626746 2.383276 3.643763 3.442081 4.730101 0.000000 3.680970 2.290766 1.413324 4.626187 2.383316 3.643787 3.442327 4.729746 1.426423 0.000000 5.017183 3.276886 3.277380 3.651085 2.651508 1.399163 3.810414 2.445357 4.223818 4.223999 0.000000 4.858065 4.774674 4.773717 2.547411 3.754499 2.466799 3.700206 1.406062 6.021393 6.020911 2.867999 0.000000 2.954384 4.846831 4.844597 1.462487 3.848372 3.737593 2.526690 2.562037 5.924467 5.923383 4.977779 3.133851 0.000000 4.727864 2.562920 3.622952 5.905666 3.757442 4.961152 4.689765 6.047867 1.400784 2.463203 5.412214 7.314109 7.137801 0.000000 4.726210 3.622976 2.562927 5.904785 3.757495 4.961188 4.690134 6.047309 2.463206 1.400787 5.412497 7.313310 7.135990 2.877950 0.000000 6.022293 4.589171 4.589264 4.214432 3.902067 2.426530 4.769187 2.801992 5.624775 5.624764 1.420625 2.470319 5.298232 6.791885 6.791865 0.000000 5.949503 5.190179 5.189673 3.784275 4.317974 2.806669 4.717848 2.414441 6.375034 6.374741 2.458888 1.419290 4.541064 7.614389 7.613893 1.414949 0.000000 5.574107 3.792768 4.195131 6.956173 4.745494 5.998798 5.667195 7.131563 2.420698 2.805700 6.387903 8.419247 8.176949 1.425821 2.468346 7.794443 8.688573 0.000000 5.573414 4.195143 3.792766 6.955804 4.745513 5.998812 5.667341 7.131330 2.805699 2.420697 6.388022 8.418906 8.176171 2.468344 1.425821 7.794436 8.688361 1.410643 0.000000 3.325578 1.017673 3.241647 3.611413 2.172458 2.954066 2.818702 3.684830 2.147821 3.247084 3.702576 4.852859 4.799590 2.921391 4.527666 4.858059 5.327574 4.295858 4.931450 0.000000 3.321826 3.241642 1.017669 3.609148 2.172516 2.954221 2.819327 3.683475 3.247039 2.147810 3.703377 4.851142 4.795469 4.527619 2.921408 4.858224 5.326678 4.931425 4.295855 4.157461 0.000000 5.475389 3.223369 3.224477 4.495647 2.932339 2.165110 4.367830 3.437130 3.878700 3.879193 1.095018 3.962953 5.894654 4.926297 4.927077 2.198251 3.458117 5.789660 5.789987 3.769215 3.770949 0.000000 5.233745 5.636666 5.635389 2.871338 4.600057 3.465772 4.213367 2.190987 6.904092 6.903445 3.962614 1.094626 2.912534 8.192798 8.191699 3.461935 2.190748 9.314443 9.313968 5.628399 5.626066 5.057578 0.000000 3.707303 5.625970 5.246510 2.126547 4.444561 4.155788 3.250606 2.900472 6.649707 6.452631 5.279523 3.159973 1.105691 7.931379 7.595859 5.429288 4.537264 8.891775 8.747002 5.703797 5.000523 6.242707 2.743011 0.000000 3.708982 5.250682 5.625088 2.126491 4.445704 4.156345 3.250562 2.900322 6.455879 6.650436 5.280121 3.159248 1.105688 7.600217 7.931463 5.429441 4.536857 8.750307 8.893231 5.006842 5.700740 6.243599 2.741494 1.798942 0.000000 2.494075 5.003633 5.001580 2.080682 4.127832 4.394578 2.577117 3.428778 5.923154 5.922149 5.731571 4.191310 1.102273 7.044316 7.042616 6.225379 5.579319 8.011610 8.010873 4.941759 4.937958 6.550845 4.014566 1.798944 1.798919 0.000000 5.170689 2.906765 4.471855 6.267490 4.301484 5.386295 5.136063 6.402145 2.182448 3.463068 5.804768 7.610719 7.440735 1.095265 3.973207 7.109750 7.899958 2.197246 3.460877 2.891232 5.425031 5.353779 8.459201 8.324795 7.760037 7.350479 0.000000 5.167993 4.471884 2.906786 6.266016 4.301564 5.386364 5.136638 6.401217 3.463071 2.182451 5.805257 7.609372 7.437655 3.973206 1.095264 7.109743 7.899134 3.460878 2.197245 5.425086 2.891279 5.355075 8.457328 7.754156 8.323375 7.347581 5.068456 0.000000 7.060947 5.367903 5.368205 5.308470 4.820730 3.421359 5.814829 3.896846 6.297566 6.297653 2.184629 3.456183 6.381107 7.368743 7.368890 1.094923 2.176677 8.312073 8.312139 5.645415 5.645944 2.536587 4.358395 6.475569 6.475773 7.318670 7.662934 7.663215 0.000000 6.953071 6.261988 6.261388 4.703225 5.412385 3.902423 5.742229 3.409606 7.455242 7.454888 3.448199 2.174890 5.251721 8.674625 8.674010 2.175505 1.095798 9.754275 9.754008 6.350988 6.349913 4.361566 2.512063 5.123427 5.122756 6.333919 8.927023 8.925990 2.498717 0.000000 6.494907 4.719154 5.288606 7.951969 5.779217 7.012896 6.657547 8.143252 3.413223 3.901016 7.356559 9.421045 9.141832 2.180715 3.457453 8.745842 9.667960 1.095363 2.174439 5.086881 6.022878 6.714096 10.313929 9.898088 9.670611 8.935278 2.519287 4.361681 9.217645 10.722948 0.000000 6.493845 5.288618 4.719159 7.951394 5.779246 7.012923 6.657764 8.142892 3.901016 3.413224 7.356751 9.420508 9.140593 3.457450 2.180716 8.745841 9.667629 2.174437 1.095363 6.022905 5.086889 6.714609 10.313171 9.666653 9.899086 8.934099 4.361679 2.519289 9.217763 10.722525 2.501243 0.000000 C15H13N3O 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 0 238.1799999999999 AuxInfo=1/0/N:13,16,18,19,17,11,14,15,12,6,9,10,8,7,5,2,3,4,1/E:(3,4)(7,8)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:32O1NNNCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s5;s1s4s5;s4s6;s2;s3s9;s6;s8;s4;s9;s10;s11;s12s16;s14;s15s18;s2;s3;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7861758 0.2559681 0.2156094 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= 51159 LenC2= 8898 LenP2D= 29470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.34D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -817.475705382810 -817.566476223222 -0.090770840412 -817.663297114737 -0.096820891515 -817.110344088750 0.552953025987 -817.779369590450 -0.669025501700 -817.813976185924 -0.034606595474 -817.817306385414 -0.003330199490 -817.817401011258 -0.000094625845 -817.817411155136 -0.000010143878 -817.817574306358 -0.000163151222 -817.817574404522 -0.000000098163 -817.817574499180 -0.000000094659 -817.817575109863 -0.000000610683 -817.817575214375 -0.000000104512 -817.817575218333 -0.000000003958 -817.817575218931 -0.000000000598 -817.817575219043 -0.000000000111 -817.817575219028 0.000000000015 -817.817575219 18 8.138021702369e+02 -4.610002180321e+03 1.625227302594e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753399. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.00D-14 1.01D-09 XBig12= 5.94D+02 1.36D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.00D-14 1.01D-09 XBig12= 1.43D+02 2.03D+00. 96 vectors produced by pass 2 Test12= 1.00D-14 1.01D-09 XBig12= 5.85D-01 1.09D-01. 96 vectors produced by pass 3 Test12= 1.00D-14 1.01D-09 XBig12= 2.79D-04 1.55D-03. 80 vectors produced by pass 4 Test12= 1.00D-14 1.01D-09 XBig12= 8.61D-08 3.24D-05. 15 vectors produced by pass 5 Test12= 1.00D-14 1.01D-09 XBig12= 1.22D-11 3.25D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.01D-09 XBig12= 2.03D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 482 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.224 6.508 160.660 -0.007 0.017 125.967 499.978 22.043 310.762 0.007 0.057 250.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2312.100S 2018-03-19T10:23:14.000+01:00 -18.75551 -14.05940 -14.01673 -14.01668 -10.00695 -10.00355 -9.96238 -9.94426 -9.93207 -9.93180 -9.92272 -9.92225 -9.91953 -9.91906 -9.91450 -9.88947 -9.88945 -9.88404 -9.88373 -0.96993 -0.91134 -0.89478 -0.80353 -0.78757 -0.75808 -0.72216 -0.69319 -0.66201 -0.65822 -0.65703 -0.60782 -0.57484 -0.56544 -0.54595 -0.53755 -0.52207 -0.49131 -0.47208 -0.45747 -0.45207 -0.43662 -0.42839 -0.41767 -0.41468 -0.40535 -0.40213 -0.37915 -0.37697 -0.37478 -0.36791 -0.35857 -0.35614 -0.34063 -0.34033 -0.32891 -0.31596 -0.30761 -0.29584 -0.27626 -0.26541 -0.25597 -0.23936 -0.22275 -0.20241 -0.18748 -0.14367 -0.07438 -0.05015 -0.02340 -0.01178 0.00326 0.05487 0.07354 0.08061 0.08592 0.09074 0.09340 0.09972 0.12142 0.12632 0.12881 0.12963 0.13644 0.13784 0.15237 0.15256 0.16275 0.16510 0.17059 0.17373 0.17580 0.18079 0.20499 0.20854 0.20963 0.22658 0.23899 0.23967 0.24916 0.24932 0.25345 0.25938 0.27126 0.27704 0.29249 0.30043 0.30255 0.30700 0.32272 0.33090 0.33958 0.33977 0.34119 0.34357 0.35217 0.35958 0.36431 0.37030 0.37178 0.37658 0.38567 0.38750 0.39773 0.40008 0.40843 0.41176 0.41584 0.42588 0.43278 0.43707 0.44635 0.44897 0.45684 0.46696 0.46872 0.48539 0.49550 0.49688 0.50743 0.51517 0.51765 0.53777 0.59182 0.59236 0.60378 0.61157 0.61888 0.62159 0.63317 0.64144 0.66033 0.66158 0.68116 0.69061 0.71589 0.72226 0.74864 0.79997 0.81044 0.82493 0.82601 0.84527 0.88009 0.88555 0.89559 0.91070 0.91857 0.92772 0.93661 0.94559 0.96204 0.97422 0.98254 0.99615 0.99713 1.05009 1.05748 1.09427 1.10263 1.10636 1.12375 1.14240 1.14644 1.15876 1.17416 1.20421 1.23079 1.25167 1.27267 1.30740 1.31881 1.45099 1.45838 1.47629 1.51676 1.56025 1.69784 22.27936 22.35820 22.47633 22.51962 22.54126 22.55471 22.57763 22.59641 22.64905 22.65529 22.66745 22.69339 22.70202 22.78039 22.78975 31.51120 31.54877 31.55727 41.54550 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 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.197040 -0.455022 -0.454747 -0.196256 0.039162 0.365944 0.060766 0.225222 0.266496 0.266287 -0.411596 -0.340976 -0.643808 -0.387992 -0.387885 -0.251170 -0.212624 -0.230673 -0.230684 0.291040 0.291098 0.267609 0.244257 0.234995 0.234944 0.272527 0.222731 0.222734 0.231712 0.228579 0.217183 0.217185 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 O N N N C C C C C C C C C C C C C C C -0.197040 -0.163982 -0.163649 -0.196256 0.039162 0.365944 0.060766 0.225222 0.266496 0.266287 -0.143987 -0.096720 0.098658 -0.165261 -0.165151 -0.019458 0.015955 -0.013489 -0.013499 0.00000 -1.92312089e+00 -3.33935868e-01 -9.84969794e-05 2.76223629e+02 6.50813707e+00 1.60659538e+02 -6.52482364e-03 1.68126597e-02 1.25967384e+02 -10.1572 -6.7306 0.0006 0.0007 0.0008 0.9128 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