Gaussian 09 GINC-KIMIK2077 CBGUSER 000036737 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:17,16,15,14,7,8,10,11,5,9,6,13,12,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,12.3,13.3/rA:34OOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s3s6;s2s7;s2s8;s1;s3s12;s12;s13;s14;s15s16;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24358.inp" -scrdir="/scratch/" chk=000036737.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036737 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 16 16 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 6 12 10 11 9 13 5 7 8 6 18 19 9 20 10 21 22 11 23 24 25 26 27 28 29 30 13 14 15 16 31 17 32 17 33 34 1.4343 1.3701 1.428 1.4281 1.4312 1.37 1.4614 1.4694 1.4694 1.5217 1.0983 1.0988 1.523 1.0964 1.5261 1.0977 1.0931 1.5261 1.0959 1.0979 1.094 1.0979 1.0969 1.0948 1.0947 1.097 1.3964 1.3951 1.395 1.395 1.0866 1.3951 1.0866 1.3952 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 9 5 5 7 4 4 4 6 6 18 1 1 1 5 5 9 4 4 4 10 10 21 4 4 4 11 11 23 3 3 3 6 6 25 2 2 2 7 7 27 2 2 2 8 8 29 1 1 13 3 3 12 12 12 16 13 13 17 14 14 17 15 15 16 1 2 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 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 12 11 13 7 8 8 6 18 19 18 19 19 5 9 20 9 20 20 10 21 22 21 22 22 11 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 13 14 14 12 15 15 16 31 31 17 32 32 17 33 33 16 34 34 112.1144 110.8202 111.9452 110.7998 110.7933 110.0377 111.2292 110.0027 111.4706 108.9232 109.3553 105.6836 107.7261 109.7129 105.1599 111.3477 111.6618 110.9836 109.8251 110.497 112.5344 109.5631 105.7905 108.4966 109.852 110.3221 110.2841 108.9215 109.3526 108.0704 110.216 106.4419 108.2726 112.0645 111.7864 107.8362 110.3685 109.4985 107.6328 111.6826 109.9328 107.6029 110.3895 107.6869 109.4909 109.9099 111.6435 107.6002 122.8227 117.1116 120.0638 122.8226 117.1168 120.059 119.8263 120.5461 119.6242 119.8233 120.5554 119.6179 120.0944 119.9584 119.9466 120.1041 119.9478 119.9475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 11 11 11 10 10 10 13 13 13 9 9 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 4 4 4 18 18 18 19 19 19 1 1 1 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 14 14 1 1 13 13 3 3 12 12 12 12 31 31 13 13 32 32 14 14 33 33 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 12 12 10 10 10 11 11 11 9 9 9 13 13 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 9 20 13 14 7 27 28 8 29 30 6 25 26 12 15 6 18 19 6 18 19 10 21 22 10 21 22 11 23 24 11 23 24 1 9 20 1 9 20 1 9 20 3 25 26 3 25 26 3 25 26 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 3 15 3 15 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 -167.7184 -46.3531 73.0657 15.8346 -164.6583 59.7722 -63.5637 179.7452 -59.7233 -179.7138 63.5722 -46.4932 -168.2323 76.0616 15.6808 -164.7763 58.7673 179.5413 -63.5668 -178.8002 -58.0261 58.8657 179.5236 58.5417 -62.911 56.6522 -64.3298 174.2176 -179.4838 60.4263 -58.8829 -56.6085 -176.6984 63.9924 -179.8206 59.839 -64.8366 58.7727 -61.5677 173.7567 -56.2715 -176.6119 58.7125 64.189 -177.4697 -56.2758 -176.6486 -58.3072 62.8866 -51.593 66.7484 -172.0577 -58.0328 64.0248 -176.6103 63.51 -174.4325 -55.0676 -179.7219 -57.6644 61.7005 57.9341 176.577 -64.1016 178.8713 -62.4858 56.8356 -63.228 55.4149 174.7363 1.1316 -178.3983 -178.3615 2.1086 179.0268 -0.299 -1.4518 179.2224 179.001 -0.3272 -1.4428 179.2289 0.137 -179.5967 179.4691 -0.2646 0.1281 -179.5977 179.4627 -0.2631 0.5253 -179.749 -179.741 -0.0152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8269 LenP2D= 27273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.53D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00504 0.00759 0.01017 0.01061 0.01436 0.01729 0.02050 0.02123 0.02133 0.02152 0.02154 0.02154 0.02155 0.02156 0.02160 0.02293 0.03319 0.04136 0.04345 0.04419 0.04900 0.05092 0.05193 0.05245 0.05512 0.05664 0.05796 0.06048 0.06295 0.06344 0.08228 0.08632 0.08932 0.09095 0.09125 0.09501 0.10807 0.11269 0.11570 0.11632 0.11747 0.12895 0.13222 0.14976 0.15438 0.15784 0.16000 0.16007 0.16018 0.16367 0.18537 0.18748 0.21252 0.21663 0.21996 0.22873 0.24119 0.24488 0.24985 0.28414 0.28786 0.29605 0.30593 0.32309 0.33816 0.33874 0.33919 0.33944 0.34021 0.34058 0.34078 0.34125 0.34161 0.34291 0.34346 0.34398 0.34749 0.34952 0.34998 0.35212 0.35257 0.35260 0.35400 0.38336 0.39175 0.40208 0.41166 0.41630 0.42313 0.45665 0.46457 0.46470 0.47399 0.48950 0.49300 RFO step: Lambda=-4.62878234D-08. 1 2 0.00104596 0.00000048 0.00000033 0.00000011 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 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 2.80867 2.67591 2.78064 2.78209 2.79583 2.67329 2.80057 2.81422 2.81233 2.90249 2.09087 2.10974 2.89562 2.09558 2.90514 2.11444 2.08929 2.90472 2.09077 2.11377 2.07814 2.09519 2.10060 2.08314 2.08327 2.10063 2.68962 2.66383 2.66403 2.66758 2.06872 2.66755 2.06854 2.67701 2.06901 2.06908 1.98098 1.91138 1.97159 1.96949 1.96286 1.91980 1.94919 1.89784 1.96876 1.88943 1.88870 1.86665 1.84265 1.90898 1.88262 1.97733 1.94809 1.90103 1.92086 1.93620 1.91440 1.90672 1.90307 1.88191 1.91778 1.90140 1.94641 1.90956 1.90201 1.88618 1.92365 1.85323 1.90699 1.93426 1.92111 1.92343 1.94068 1.91541 1.84228 1.91277 1.93818 1.91341 1.93996 1.84256 1.91463 1.93961 1.91190 1.91414 2.13084 2.05760 2.09475 2.13052 2.05990 2.09276 2.09323 2.06757 2.12235 2.09378 2.06659 2.12277 2.09535 2.08828 2.09953 2.09613 2.08796 2.09906 -2.92781 -0.79465 1.27055 0.25472 -2.88363 1.01320 -1.10599 3.11664 -1.01789 -3.12282 1.09919 -0.82289 -2.91884 1.29021 0.27407 -2.86998 1.37757 -2.82176 -0.75420 -2.72135 -0.63750 1.43007 -3.07684 1.09406 -0.98309 0.99890 -1.11339 3.09265 3.06993 0.97816 -1.10225 -1.00208 -3.09385 1.10892 -3.02822 1.16635 -0.98724 1.16615 -0.92247 -3.07606 -0.85109 -2.93971 1.18990 1.10117 -3.13568 -1.00348 -3.13176 -1.08541 1.04679 -0.95253 1.09382 -3.05717 -1.01238 1.10835 -3.05825 1.11747 -3.04498 -0.92839 -3.11299 -0.99225 1.12433 1.02050 3.06716 -1.09818 3.10729 -1.12923 0.98861 -1.11701 0.92965 3.04749 0.02813 -3.11096 -3.11678 0.02733 3.12248 -0.00961 -0.01594 3.13516 3.12827 -0.00328 -0.01573 3.13591 -0.00689 -3.14100 3.12488 -0.00922 -0.00709 -3.14043 3.12413 -0.00921 0.01851 -3.13139 -3.13062 0.00267 -0.00003 0.00002 0.00002 0.00003 0.00000 0.00005 0.00006 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00058 0.00045 0.00044 0.00055 0.00003 0.00019 0.00010 0.00001 0.00017 0.00008 -0.00004 0.00012 0.00003 0.00002 0.00003 0.00010 -0.00011 -0.00010 -0.00002 -0.00008 -0.00007 0.00000 0.00028 0.00011 0.00018 0.00020 0.00003 0.00010 0.00028 0.00012 0.00019 -0.00005 0.00003 -0.00002 0.00006 -0.00004 -0.00003 -0.00007 -0.00005 0.00005 0.00004 -0.00003 -0.00005 0.00005 0.00006 0.00003 0.00004 0.00001 0.00002 0.00003 0.00004 -0.00002 -0.00003 -0.00003 -0.00004 -0.00014 0.00009 0.00009 0.00009 -0.00002 0.00018 0.00021 0.00005 0.00012 -0.00004 -0.00002 -0.00007 0.00004 -0.00004 0.00001 -0.00005 0.00000 -0.00008 -0.00001 -0.00005 0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00003 -0.00011 -0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00002 -0.00007 0.00000 0.00000 0.00007 -0.00004 -0.00016 -0.00009 -0.00026 -0.00019 -0.00008 -0.00014 -0.00004 0.00008 0.00010 0.00009 0.00006 0.00006 0.00012 -0.00012 -0.00001 -0.00009 -0.00005 -0.00006 0.00004 0.00011 -0.00003 -0.00001 -0.00009 -0.00006 -0.00004 0.00000 0.00014 0.00006 0.00000 0.00006 0.00003 -0.00011 -0.00010 0.00012 0.00003 -0.00003 -0.00019 -0.00007 0.00012 0.00014 0.00000 -0.00017 0.00001 0.00000 0.00006 0.00009 0.00006 -0.00007 0.00001 -0.00003 -0.00001 0.00005 -0.00004 0.00001 0.00003 -0.00004 -0.00002 0.00007 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00054 0.00046 0.00046 -0.00043 -0.00042 -0.00015 -0.00006 -0.00010 0.00005 0.00015 0.00014 -0.00047 -0.00038 -0.00058 0.00054 0.00047 0.00078 0.00075 0.00074 0.00024 0.00020 0.00020 -0.00025 -0.00032 -0.00030 0.00032 0.00025 0.00027 0.00006 0.00015 0.00015 -0.00041 -0.00032 -0.00032 0.00135 0.00131 0.00152 0.00152 0.00148 0.00169 0.00132 0.00127 0.00149 0.00003 0.00004 0.00006 0.00007 0.00008 0.00010 -0.00010 -0.00009 -0.00007 -0.00010 -0.00017 0.00004 -0.00013 -0.00020 0.00001 -0.00010 -0.00017 0.00004 0.00027 0.00005 0.00021 0.00014 -0.00007 0.00008 0.00029 0.00008 0.00023 -0.00008 -0.00002 -0.00009 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00010 0.00009 0.00004 0.00002 0.00004 0.00004 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00004 2.80853 2.67601 2.78073 2.78218 2.79581 2.67347 2.80078 2.81426 2.81245 2.90245 2.09084 2.10967 2.89566 2.09554 2.90515 2.11439 2.08929 2.90464 2.09076 2.11372 2.07815 2.09517 2.10056 2.08313 2.08324 2.10059 2.68952 2.66382 2.66401 2.66759 2.06869 2.66757 2.06852 2.67694 2.06901 2.06907 1.98105 1.91134 1.97142 1.96940 1.96260 1.91961 1.94911 1.89770 1.96872 1.88951 1.88880 1.86674 1.84271 1.90904 1.88274 1.97721 1.94808 1.90094 1.92080 1.93614 1.91445 1.90683 1.90304 1.88190 1.91769 1.90134 1.94636 1.90956 1.90215 1.88623 1.92365 1.85329 1.90702 1.93415 1.92101 1.92355 1.94071 1.91538 1.84209 1.91270 1.93831 1.91355 1.93996 1.84238 1.91464 1.93961 1.91195 1.91423 2.13090 2.05753 2.09476 2.13048 2.05989 2.09281 2.09319 2.06757 2.12238 2.09374 2.06656 2.12284 2.09538 2.08826 2.09952 2.09613 2.08796 2.09906 -2.92727 -0.79419 1.27101 0.25429 -2.88406 1.01305 -1.10605 3.11653 -1.01784 -3.12266 1.09933 -0.82336 -2.91922 1.28963 0.27461 -2.86951 1.37836 -2.82102 -0.75346 -2.72111 -0.63730 1.43026 -3.07709 1.09374 -0.98339 0.99921 -1.11314 3.09292 3.06999 0.97831 -1.10211 -1.00249 -3.09416 1.10860 -3.02687 1.16765 -0.98571 1.16766 -0.92100 -3.07436 -0.84977 -2.93843 1.19139 1.10120 -3.13564 -1.00342 -3.13169 -1.08534 1.04688 -0.95263 1.09373 -3.05724 -1.01248 1.10818 -3.05821 1.11734 -3.04518 -0.92839 -3.11309 -0.99242 1.12437 1.02077 3.06722 -1.09797 3.10743 -1.12931 0.98869 -1.11672 0.92973 3.04773 0.02804 -3.11098 -3.11687 0.02730 3.12246 -0.00961 -0.01596 3.13516 3.12837 -0.00319 -0.01569 3.13593 -0.00686 -3.14096 3.12490 -0.00920 -0.00711 -3.14043 3.12413 -0.00920 0.01849 -3.13142 -3.13064 0.00263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.003863 0.001046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.187063e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 6 12 10 11 9 13 5 7 8 6 18 19 9 20 10 21 22 11 23 24 25 26 27 28 29 30 13 14 15 16 31 17 32 17 33 34 1.4863 1.416 1.4715 1.4722 1.4795 1.4146 1.482 1.4892 1.4882 1.5359 1.1064 1.1164 1.5323 1.1089 1.5373 1.1189 1.1056 1.5371 1.1064 1.1186 1.0997 1.1087 1.1116 1.1024 1.1024 1.1116 1.4233 1.4096 1.4097 1.4116 1.0947 1.4116 1.0946 1.4166 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 10 9 5 5 7 4 4 4 6 6 18 1 1 1 5 5 9 4 4 4 10 10 21 4 4 4 11 11 23 3 3 3 6 6 25 2 2 2 7 7 27 2 2 2 8 8 29 1 1 13 3 3 12 12 12 16 13 13 17 14 14 17 15 15 16 1 2 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 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 12 11 13 7 8 8 6 18 19 18 19 19 5 9 20 9 20 20 10 21 22 21 22 22 11 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 13 14 14 12 15 15 16 31 31 17 32 32 17 33 33 16 34 34 113.5019 109.5138 112.9636 112.8433 112.4634 109.9966 111.6801 108.7385 112.8016 108.2561 108.2145 106.9514 105.576 109.3764 107.8662 113.2926 111.6175 108.9209 110.0569 110.9359 109.6871 109.2471 109.0379 107.8256 109.8807 108.9421 111.5208 109.4099 108.9773 108.0699 110.217 106.1824 109.2627 110.8247 110.0713 110.2042 111.1929 109.7452 105.5549 109.5938 111.0498 109.6303 111.1516 105.5708 109.7 111.1315 109.5437 109.672 122.088 117.8915 120.0202 122.0696 118.0237 119.9066 119.9333 118.4629 121.6016 119.9649 118.4068 121.6257 120.0549 119.6497 120.2939 120.0997 119.6311 120.2676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 6 6 11 11 11 10 10 10 13 13 13 9 9 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 4 4 4 18 18 18 19 19 19 1 1 1 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 14 14 1 1 13 13 3 3 12 12 12 12 31 31 13 13 32 32 14 14 33 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 12 12 10 10 10 11 11 11 9 9 9 13 13 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 9 20 13 14 7 27 28 8 29 30 6 25 26 12 15 6 18 19 6 18 19 10 21 22 10 21 22 11 23 24 11 23 24 1 9 20 1 9 20 1 9 20 3 25 26 3 25 26 3 25 26 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 3 15 3 15 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 -167.7512 -45.5302 72.7974 14.5943 -165.22 58.0522 -63.3684 178.5701 -58.321 -178.9244 62.9791 -47.1478 -167.2372 73.9236 15.7033 -164.4379 78.929 -161.6752 -43.2123 -155.9219 -36.5261 81.9368 -176.2902 62.685 -56.3271 57.2325 -63.7923 177.1956 175.8941 56.0446 -63.1544 -57.415 -177.2644 63.5366 -173.5042 66.8267 -56.5644 66.8153 -52.8539 -176.245 -48.7637 -168.4329 68.176 63.0921 -179.661 -57.495 -179.4365 -62.1896 59.9764 -54.5757 62.6711 -175.1629 -58.0052 63.5038 -175.2247 64.0265 -174.4644 -53.193 -178.361 -56.8519 64.4195 58.4703 175.7353 -62.9213 178.0347 -64.7003 56.6431 -64.0 53.2651 174.6084 1.6115 -178.2448 -178.5781 1.5657 178.9047 -0.5505 -0.9136 179.6312 179.2367 -0.1879 -0.9014 179.6741 -0.395 -179.966 179.0427 -0.5283 -0.4061 -179.9332 178.9994 -0.5277 1.0606 -179.4154 -179.3712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:17,16,15,14,7,8,10,11,5,9,6,13,12,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,12.3,13.3/rA:34OOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s3s6;s2s7;s2s8;s1;s3s12;s12;s13;s14;s15s16;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.391950 0.000000 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 1.13225 0.85938 0.94055 0.90569 0.97616 1.15936 1.32944 0.14237 0.34784 0.46048 1.13229 0.85947 0.94247 0.88020 1.14740 1.20748 1.09481 0.34181 0.34846 0.26569 1.13226 0.85939 0.94348 0.89034 1.01532 1.16330 1.28574 0.16639 0.35000 0.42059 1.15937 0.83087 0.83084 0.75015 0.90989 1.05779 1.06084 0.06954 0.21339 0.19444 1.17426 0.81409 0.73252 0.63612 0.82448 0.88182 0.95994 0.05149 0.12204 0.25193 1.17433 0.81397 0.74353 0.55660 0.80124 0.83991 0.95181 0.02232 0.04858 0.15352 1.17425 0.81417 0.73343 0.60271 0.92659 0.91332 0.83070 0.11568 0.14555 0.10828 1.17427 0.81416 0.73549 0.59516 0.83082 0.88353 0.94920 0.03583 0.12257 0.20815 1.17430 0.81410 0.74644 0.61310 0.82227 0.88763 0.92352 0.09592 0.17386 0.11106 1.17433 0.81413 0.74399 0.60541 0.78126 0.87253 0.96761 0.06665 0.11955 0.20218 1.17433 0.81414 0.74439 0.59946 0.93659 0.90697 0.77813 0.15584 0.13941 0.08665 1.17427 0.81398 0.77052 0.21856 0.82714 0.90994 0.86886 -0.05691 0.06722 0.19028 1.17427 0.81397 0.77050 0.21612 0.86232 0.88968 0.85383 -0.08291 0.06354 0.19212 1.17431 0.81407 0.74897 0.54524 0.91373 0.93790 0.79574 0.03244 0.18500 0.23788 1.17431 0.81407 0.74874 0.55079 0.90722 0.94079 0.79996 0.04776 0.17955 0.23194 1.17436 0.81415 0.75308 0.51159 0.92748 0.91768 0.78677 0.09281 0.01333 0.23993 1.17436 0.81415 0.75326 0.50963 0.93250 0.91481 0.78409 0.12316 -0.00603 0.22759 0.51660 0.24402 0.51791 0.26109 0.52293 0.20895 0.51742 0.27086 0.52173 0.25829 0.51795 0.26298 0.51764 0.28196 0.51446 0.22603 0.51561 0.26297 0.51835 0.28656 0.51958 0.25836 0.51968 0.25938 0.51849 0.28492 0.51575 0.22985 0.51557 0.23052 0.52019 0.24754 0.52022 0.24758 0.7577 0.6425 0.5623 1.1415 -106.5512 -99.3779 -100.1944 2.5978 6.8495 1.3819 -4.5101 2.6633 1.8468 2.5978 6.8495 1.3819 -144.3053 -1.0584 3.5393 -5.0838 16.3858 29.8373 7.4763 -0.4356 -3.2324 11.3683 -6719.4674 -705.7399 -348.2214 132.8815 288.7060 -15.9608 -7.6312 -27.8164 7.3440 -1109.3141 -1185.4826 -175.0096 -7.7852 1.1523 -11.3881 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 0 218.1439999999999 AuxInfo=1/0/N:17,16,15,14,7,8,10,11,5,9,6,13,12,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,12.3,13.3/rA:34OOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s3s6;s2s7;s2s8;s1;s3s12;s12;s13;s14;s15s16;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.586117 0.000000 2.926812 6.968207 0.000000 3.745295 2.908922 4.421226 0.000000 2.407090 4.311164 3.855138 1.481996 0.000000 1.486284 5.313520 2.470561 2.497438 1.535931 0.000000 4.382523 2.482762 5.083997 1.489219 2.475413 3.173695 0.000000 4.860193 2.482591 5.655136 1.488219 2.469118 3.790385 2.438923 0.000000 2.463359 5.764597 1.479490 3.095870 2.562867 1.532294 4.020450 4.226027 0.000000 5.810203 1.471450 6.010508 2.480221 3.821568 4.479619 1.537333 2.869250 4.991476 0.000000 6.170797 1.472217 6.489148 2.476557 3.815270 4.926264 2.867128 1.537112 5.151350 2.404126 0.000000 1.416033 7.733055 2.482948 4.906957 3.701166 2.427500 5.490234 6.099583 2.774179 6.832613 7.321178 0.000000 2.484384 7.890619 1.414644 5.171542 4.255199 2.788359 5.771146 6.424677 2.413135 6.910522 7.453203 1.423287 0.000000 2.420695 8.948338 3.760913 6.137186 4.827630 3.716577 6.641156 7.276008 4.172623 8.051733 8.572865 1.409637 2.453642 0.000000 3.761459 9.213070 2.421277 6.553440 5.663879 4.187568 7.090775 7.814883 3.703436 8.174176 8.796624 2.452332 1.409746 2.831614 0.000000 3.719277 10.135569 4.240231 7.339947 6.105540 4.855391 7.818368 8.527950 5.027171 9.162288 9.763254 2.442462 2.826184 1.411624 2.450537 0.000000 4.239820 10.251416 3.719458 7.516713 6.454539 5.042315 8.010359 8.763229 4.840404 9.213125 9.861785 2.824518 2.442929 2.450003 1.411605 1.416611 0.000000 2.678649 4.808841 4.114940 2.115194 1.106439 2.155928 3.398024 2.542152 2.737019 4.585640 3.999574 3.915595 4.484564 4.982071 5.865721 6.251855 6.625723 0.000000 2.527723 4.606026 4.625988 2.173734 1.116425 2.162745 2.664185 2.953022 3.497713 4.140403 4.328553 3.925333 4.763603 4.814005 6.135042 6.175770 6.735002 1.786313 0.000000 2.109521 5.237787 2.667350 2.757656 2.200862 1.108932 2.894093 4.213267 2.163246 4.156750 5.146825 2.776206 2.992626 3.979900 4.269561 5.014227 5.128466 3.094801 2.575739 0.000000 4.630946 2.770039 5.869087 2.158834 2.778597 3.692840 1.118915 2.739929 4.795927 2.179319 3.304861 5.851955 6.363423 6.849434 7.694632 8.105151 8.472723 3.664318 2.510387 3.444138 0.000000 4.030487 3.427175 4.527557 2.132953 2.703960 2.842294 1.105606 3.401072 3.732730 2.166704 3.857269 4.952945 5.149425 6.083717 6.387553 7.166400 7.293212 3.762222 2.883809 2.207149 1.797700 0.000000 4.878313 3.431060 5.568973 2.123174 2.682414 3.929974 3.396001 1.106387 4.094995 3.859047 2.171896 6.053976 6.340468 7.224208 7.704346 8.444108 8.655247 2.292868 3.328543 4.589831 3.753321 4.234193 0.000000 5.118892 2.765106 6.403256 2.165016 2.783275 4.270792 2.746072 1.118558 4.986148 3.305354 2.175345 6.466244 7.000763 7.508455 8.409524 8.836764 9.233645 2.851744 2.841978 4.670674 2.571847 3.763807 1.800830 0.000000 3.426873 5.117125 2.074878 2.811396 2.845630 2.180687 3.682631 3.884745 1.099704 4.352863 4.517166 3.817543 3.310753 5.225612 4.487419 6.037774 5.733021 3.106286 3.884666 2.525516 4.629196 3.471122 3.822591 4.805709 0.000000 2.696199 6.211998 2.121431 3.506201 2.820578 2.177910 4.690385 4.332693 1.108728 5.660714 5.367544 3.013410 2.789891 4.289023 3.989774 5.145020 5.026151 2.536898 3.763408 3.086378 5.383134 4.595300 3.923840 5.065267 1.811303 0.000000 5.940315 2.122726 5.590368 2.758062 4.114304 4.501368 2.178343 3.286803 4.686724 1.111591 2.681124 6.801849 6.650380 8.101951 7.839362 9.105604 8.986782 4.824995 4.666407 4.163563 3.099742 2.479581 4.081829 3.997666 3.868448 5.400438 0.000000 6.483019 2.061624 6.750647 3.443381 4.652384 5.225374 2.189968 3.850221 5.857445 1.102353 3.331980 7.473133 7.579866 8.621992 8.793271 9.710418 9.782664 5.507055 4.790642 4.725052 2.484319 2.546418 4.890672 4.089356 5.256727 6.609696 1.809458 0.000000 7.033135 2.062541 7.471030 3.441366 4.646990 5.875324 3.851215 2.190854 6.090744 3.332054 1.102420 8.229212 8.415164 9.445501 9.768158 10.667966 10.812349 4.664219 5.071557 6.173195 4.093862 4.890955 2.555269 2.481384 5.488835 6.178542 3.666801 4.112553 0.000000 6.297145 2.122831 6.110051 2.748418 4.102146 4.951930 3.277354 2.177511 4.855009 2.677368 1.111603 7.299890 7.222028 8.628377 8.498281 9.720808 9.663041 4.248825 4.833392 5.172056 3.991139 4.072735 2.483405 3.096422 4.051283 5.076786 2.471888 3.665540 1.809987 0.000000 2.609873 9.054001 4.636914 6.289410 4.891750 4.056369 6.754071 7.326166 4.788632 8.238947 8.705559 2.157865 3.435791 1.094717 3.926032 2.193313 3.452619 5.014332 4.647859 4.357057 6.786265 6.283930 7.302032 7.395797 5.840819 4.843821 8.431298 8.773525 9.516884 8.894616 0.000000 4.637561 9.515593 2.610852 6.995456 6.283694 4.802614 7.524730 8.251159 4.045586 8.454154 9.092956 3.434413 2.157272 3.925935 1.094625 3.453069 2.193471 6.488930 6.874624 4.823229 8.240940 6.802979 8.123219 8.951143 4.625764 4.361782 7.983128 9.075512 10.077285 8.669568 5.020144 0.000000 4.591791 11.077120 5.335012 8.286728 6.998817 5.829643 8.729782 9.443490 6.090111 10.113288 10.724022 3.432232 3.921038 2.172689 3.443768 1.094872 2.184102 7.120348 6.957520 5.976488 8.930875 8.080602 9.359884 9.675812 7.114565 6.162568 10.109898 10.624843 11.607157 10.731822 2.526982 4.363662 0.000000 5.334622 11.265085 4.592167 8.564108 7.535653 6.105503 9.033856 9.819585 5.815010 10.194769 10.883453 3.919410 3.432500 3.443250 2.172500 2.183849 1.094907 7.698999 7.826556 6.146137 9.518197 8.279462 9.697561 10.314450 6.651125 5.986283 9.918568 10.741532 11.842800 10.638831 4.363195 2.527020 2.520781 0.000000 1.5328056 0.1840942 0.1777219 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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8191 LenP2D= 26851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.96D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -784.699789271768 -784.763916910215 -0.064127638447 -784.898469601424 -0.134552691209 -784.914220935028 -0.015751333604 -784.928877780223 -0.014656845194 -784.929656485202 -0.000778704979 -784.929678577385 -0.000022092183 -784.929685224573 -0.000006647187 -784.929594792294 0.000090432279 -784.929595013575 -0.000000221281 -784.929595139166 -0.000000125591 -784.929595275697 -0.000000136531 -784.929595290968 -0.000000015270 -784.929595291362 -0.000000000395 -784.929595291394 -0.000000000032 -784.929595291408 -0.000000000014 -784.929595291 16 7.824150635025e+02 -4.283146616706e+03 1.490141703390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.98101304e-01 2.52776046e-01 2.21225540e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 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 0.009348644 0.028769473 0.004304062 0.027965605 0.000843899 -0.017550073 0.004808442 -0.026577675 0.000617137 -0.006211015 -0.005623976 0.006048925 -0.005209867 0.002032306 0.003904776 0.016754843 -0.002754536 0.004175633 0.007283265 -0.014610464 0.002028908 0.002959127 -0.006662050 0.008835514 0.017654652 -0.004554524 0.006321298 -0.007749939 -0.003540734 -0.008723112 0.001584585 0.010982542 0.010463755 -0.018325981 0.010680204 -0.002446109 -0.018352941 -0.009174927 -0.003382454 -0.006919393 0.006902946 -0.003086355 -0.008738851 -0.005922069 0.000079002 -0.007793146 0.008952116 -0.002602991 -0.008848358 -0.008147588 -0.000258954 -0.000568060 0.000248908 0.006076451 -0.000883343 0.008821348 -0.010543468 0.003647280 -0.008196424 -0.004474832 0.001537269 0.007298961 -0.011327518 -0.008452991 -0.001146390 0.000773755 -0.003388042 0.002725812 0.005854448 0.004117044 0.010093737 -0.008171844 0.004790419 -0.000480122 -0.001258448 0.001447384 0.008243695 0.005196895 -0.005637706 -0.006178748 0.007864529 0.003293473 -0.000648945 -0.005528529 0.005768016 0.002656540 -0.001787069 -0.004766173 -0.005205320 0.008664247 0.004701412 0.004785755 -0.000558532 0.003807133 -0.005174210 0.002122783 -0.004505134 0.003891271 -0.001403250 -0.005117656 -0.003330814 -0.000228583 0.028769473 0.008413048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -784.947048280796 -784.947136870929 -0.000088590133 -784.947136504387 0.000000366542 -784.947327430515 -0.000190926128 -784.947327212666 0.000000217848 -784.947327816790 -0.000000604124 -784.947327902594 -0.000000085804 -784.947327907302 -0.000000004708 -784.947327908044 -0.000000000742 -784.947327908068 -0.000000000024 -784.947327908061 0.000000000007 -784.947327908 11 7.811627088370e+02 -4.225128201899e+03 1.462056758251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -18.795272 -18.793434 -18.764487 -14.008965 -9.970323 -9.962227 -9.961355 -9.958019 -9.946060 -9.945788 -9.937779 -9.932186 -9.931785 -9.904313 -9.903670 -9.902374 -9.902074 -0.987371 -0.953400 -0.938609 -0.853577 -0.777384 -0.723941 -0.706897 -0.682859 -0.665390 -0.641207 -0.610807 -0.595403 -0.566099 -0.551754 -0.516600 -0.512826 -0.491635 -0.471502 -0.450786 -0.440793 -0.431707 -0.427559 -0.422127 -0.411643 -0.400666 -0.393194 -0.385936 -0.382362 -0.369755 -0.364570 -0.357176 -0.349322 -0.341508 -0.328888 -0.323066 -0.321179 -0.319175 -0.311615 -0.287260 -0.273966 -0.262753 -0.260630 -0.209936 -0.206968 -0.185270 -0.183244 -0.033230 -0.022258 0.015786 0.048113 0.069136 0.075992 0.082873 0.093334 0.098113 0.099281 0.106555 0.111026 0.113162 0.128106 0.132591 0.137317 0.140563 0.147174 0.149050 0.155536 0.158307 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PT2605.400S Thu May 4 21:34:11 2017 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 O O O 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 -0.253526 -0.220087 -0.226809 -0.077127 -0.448689 -0.105826 -0.364672 -0.349191 -0.362207 -0.347639 -0.335920 0.216153 0.246560 -0.385265 -0.395123 -0.231167 -0.227520 0.239377 0.220997 0.268125 0.211723 0.219975 0.219070 0.200399 0.259513 0.221416 0.195094 0.222056 0.220938 0.196590 0.254397 0.253916 0.232263 0.232208 0.00000 -9.96223 -9.96136 -9.95802 -9.94606 -9.94579 -9.93778 -9.93219 -9.93179 -9.90431 -9.90367 -9.90237 -9.90207 -0.98737 -0.95340 -0.93861 -0.85358 -0.77738 -0.72394 -0.70690 -0.68286 -0.66539 -0.64121 -0.61081 -0.59540 -0.56610 -0.55175 -0.51660 -0.51283 -0.49164 -0.47150 -0.45079 -0.44079 -0.43171 -0.42756 -0.42213 -0.41164 -0.40067 -0.39319 -0.38594 -0.38236 -0.36976 -0.36457 -0.35718 -0.34932 -0.34151 -0.32889 -0.32307 -0.32118 -0.31917 -0.31161 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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 -18.79527 -18.79343 -18.76449 -14.00897 -9.97032 -9.96223 -9.96136 -9.95802 -9.94606 -9.94579 -9.93778 -9.93219 -9.93179 -9.90431 -9.90367 -9.90237 -9.90207 -0.98737 -0.95340 -0.93861 -0.85358 -0.77738 -0.72394 -0.70690 -0.68286 -0.66539 -0.64121 -0.61081 -0.59540 -0.56610 -0.55175 -0.51660 -0.51283 -0.49164 -0.47150 -0.45079 -0.44079 -0.43171 -0.42756 -0.42213 -0.41164 -0.40067 -0.39319 -0.38594 -0.38236 -0.36976 -0.36457 -0.35718 -0.34932 -0.34151 -0.32889 -0.32307 -0.32118 -0.31917 -0.31161 -0.28726 -0.27397 -0.26275 -0.26063 -0.20994 -0.20697 -0.18527 -0.18324 -0.03323 -0.02226 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 1.13237 0.85931 0.94560 0.92405 0.95633 1.14132 1.31973 0.17694 0.36335 0.46830 1.13243 0.85935 0.95045 0.90139 1.11771 1.26108 1.02163 0.36069 0.41445 0.22441 1.13237 0.85931 0.94824 0.91015 0.98894 1.14712 1.28164 0.18962 0.36435 0.43872 1.15941 0.83090 0.82916 0.75930 0.90495 1.11330 0.98867 0.08643 0.30289 0.13794 1.17432 0.81412 0.73151 0.65799 0.80946 0.87107 0.95919 0.03972 0.12298 0.22288 1.17444 0.81397 0.74659 0.54975 0.78122 0.83634 0.93011 0.02537 0.05922 0.14821 1.17432 0.81419 0.73389 0.61207 0.90893 0.91695 0.81116 0.11040 0.15309 0.10109 1.17433 0.81420 0.73468 0.60678 0.83792 0.88527 0.91072 0.06540 0.13817 0.17869 1.17439 0.81412 0.74698 0.61936 0.79024 0.88923 0.91692 0.09212 0.17640 0.10566 1.17441 0.81415 0.74419 0.61543 0.79516 0.87865 0.91402 0.08290 0.13082 0.17139 1.17441 0.81414 0.74408 0.61445 0.91633 0.91939 0.75155 0.14834 0.15125 0.08295 1.17438 0.81402 0.76895 0.27223 0.80197 0.89329 0.86181 -0.05360 0.06059 0.17258 1.17437 0.81402 0.76853 0.27121 0.85006 0.86996 0.83825 -0.08083 0.06671 0.17892 1.17435 0.81410 0.74905 0.55728 0.90514 0.91612 0.80622 0.03195 0.18342 0.23328 1.17435 0.81410 0.74891 0.56211 0.89680 0.91951 0.81172 0.04722 0.17932 0.22480 1.17440 0.81419 0.75289 0.52526 0.91895 0.89367 0.79656 0.08776 0.04171 0.22247 1.17440 0.81419 0.75305 0.52350 0.92678 0.88969 0.79238 0.12514 0.02319 0.20288 0.51306 0.27140 0.50942 0.26980 0.51587 0.23929 0.50905 0.29176 0.51552 0.27519 0.51405 0.27192 0.50968 0.29238 0.51064 0.23692 0.51102 0.27844 0.51194 0.29513 0.51542 0.26586 0.51549 0.26717 0.51195 0.29550 0.51165 0.24055 0.51150 0.24000 0.51575 0.25622 0.51576 0.25606 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 O O O 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 -0.287309 -0.243590 -0.260474 -0.112947 -0.403241 -0.065218 -0.336084 -0.346164 -0.325411 -0.321128 -0.316878 0.233791 0.248796 -0.370923 -0.378833 -0.227845 -0.225184 0.215548 0.220780 0.244845 0.199185 0.209297 0.214027 0.197941 0.252438 0.210536 0.192929 0.218723 0.217338 0.192551 0.247804 0.248492 0.228026 0.228184 0.00000 2.12267570e-01 2.77086923e-01 1.60597455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5395 0.7043 0.4082 0.9766 -108.8889 -100.7719 -98.1858 1.8429 5.6522 1.3828 -6.2733 1.8436 4.4298 1.8429 5.6522 1.3828 -178.2675 1.2326 -1.6124 -5.1674 11.6079 21.5925 18.2216 0.5683 -4.5766 15.9672 -7328.6939 -639.2548 -456.7588 122.2457 288.8931 -5.0928 23.8759 23.0293 47.6627 -1193.2181 -1223.8698 -179.1386 -8.1360 17.0936 -14.4259 0 -784.9473279 5.713E-9 2.566E-5 -4.6640683,1.3706564,3.2934119,1.3701446,4.202242,1.0280816 C01 [X(C13H17N1O3)] 0.2122676 0.2770869 0.1605975 @ 0.000040378 -0.000008182 -0.000018075 0.000048243 0.000003940 -0.000028523 0.000046519 -0.000045603 0.000005760 0.000021307 -0.000080676 0.000011497 -0.000060026 0.000068600 -0.000011049 -0.000027399 0.000017312 -0.000012793 0.000013297 0.000018265 -0.000022708 0.000056881 0.000055630 -0.000003939 -0.000008178 0.000001884 0.000020384 -0.000048199 -0.000031153 -0.000011782 -0.000056055 0.000007186 0.000056583 -0.000021097 -0.000070720 0.000028258 -0.000044321 0.000088143 -0.000026448 0.000006457 0.000016491 -0.000006313 0.000005089 -0.000015645 0.000015573 -0.000000251 -0.000031349 0.000013271 0.000002476 0.000019173 -0.000007437 0.000006001 -0.000010496 -0.000007529 0.000007473 -0.000013982 0.000009226 -0.000002198 0.000001923 0.000018116 -0.000010969 -0.000011661 0.000009972 0.000009454 -0.000005916 0.000000674 -0.000003707 0.000000911 -0.000010324 -0.000017174 -0.000012820 -0.000004939 0.000005778 0.000007144 0.000000656 0.000000032 0.000009106 -0.000009014 0.000006057 0.000015747 0.000001972 0.000016513 0.000004795 0.000010543 -0.000000911 0.000003309 -0.000021496 0.000008422 0.000013707 -0.000009971 -0.000006009 -0.000013323 -0.000000346 0.000004436 0.000007064 0.000005586 -0.000000450 -0.000007255 -0.000001751 0.000002131 -0.000001549 0.000006367 218.1439999999999 AuxInfo=1/0/N:17,16,15,14,7,8,10,11,5,9,6,13,12,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,12.3,13.3/rA:34OOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s3s6;s2s7;s2s8;s1;s3s12;s12;s13;s14;s15s16;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000036737 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:17,16,15,14,7,8,10,11,5,9,6,13,12,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,12.3,13.3/rA:34OOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s3s6;s2s7;s2s8;s1;s3s12;s12;s13;s14;s15s16;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8292.inp" -scrdir="/scratch/" chk=000036737-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 000036737 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 16 16 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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| 0.000225 0.000063 0.080109 0.029505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.117660e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1196.9613934150 204 476 204 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 34 34 34 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 0 218.1439999999999 AuxInfo=1/0/N:17,16,15,14,7,8,10,11,5,9,6,13,12,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,12.3,13.3/rA:34OOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s3s6;s2s7;s2s8;s1;s3s12;s12;s13;s14;s15s16;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.586117 0.000000 2.926812 6.968206 0.000000 3.745295 2.908922 4.421226 0.000000 2.407090 4.311164 3.855137 1.481996 0.000000 1.486285 5.313519 2.470560 2.497437 1.535931 0.000000 4.382523 2.482761 5.083997 1.489219 2.475413 3.173696 0.000000 4.860192 2.482591 5.655135 1.488219 2.469118 3.790384 2.438923 0.000000 2.463360 5.764597 1.479489 3.095870 2.562868 1.532295 4.020451 4.226027 0.000000 5.810203 1.471450 6.010507 2.480221 3.821567 4.479618 1.537332 2.869250 4.991476 0.000000 6.170798 1.472218 6.489148 2.476558 3.815270 4.926264 2.867127 1.537112 5.151350 2.404126 0.000000 1.416033 7.733055 2.482949 4.906956 3.701166 2.427500 5.490234 6.099583 2.774180 6.832613 7.321178 0.000000 2.484385 7.890619 1.414644 5.171542 4.255199 2.788359 5.771146 6.424676 2.413134 6.910521 7.453203 1.423287 0.000000 2.420695 8.948338 3.760913 6.137186 4.827631 3.716577 6.641157 7.276008 4.172623 8.051733 8.572865 1.409637 2.453643 0.000000 3.761460 9.213070 2.421277 6.553440 5.663880 4.187569 7.090775 7.814884 3.703436 8.174176 8.796624 2.452333 1.409746 2.831614 0.000000 3.719277 10.135569 4.240232 7.339947 6.105540 4.855391 7.818368 8.527949 5.027171 9.162288 9.763254 2.442462 2.826185 1.411624 2.450538 0.000000 4.239820 10.251416 3.719459 7.516712 6.454539 5.042315 8.010359 8.763228 4.840403 9.213124 9.861784 2.824518 2.442929 2.450002 1.411605 1.416611 0.000000 2.678649 4.808840 4.114940 2.115194 1.106439 2.155928 3.398024 2.542152 2.737020 4.585640 3.999574 3.915595 4.484564 4.982071 5.865721 6.251855 6.625723 0.000000 2.527723 4.606026 4.625988 2.173735 1.116425 2.162745 2.664186 2.953021 3.497714 4.140403 4.328554 3.925333 4.763604 4.814006 6.135043 6.175770 6.735002 1.786313 0.000000 2.109522 5.237787 2.667350 2.757656 2.200862 1.108932 2.894094 4.213267 2.163247 4.156749 5.146826 2.776206 2.992626 3.979900 4.269562 5.014227 5.128466 3.094801 2.575740 0.000000 4.630946 2.770038 5.869087 2.158834 2.778596 3.692840 1.118915 2.739929 4.795927 2.179318 3.304862 5.851955 6.363423 6.849434 7.694633 8.105150 8.472722 3.664318 2.510387 3.444138 0.000000 4.030487 3.427175 4.527557 2.132953 2.703959 2.842294 1.105606 3.401072 3.732730 2.166704 3.857269 4.952944 5.149425 6.083717 6.387554 7.166400 7.293212 3.762222 2.883809 2.207150 1.797700 0.000000 4.878313 3.431060 5.568973 2.123173 2.682414 3.929973 3.396001 1.106387 4.094995 3.859046 2.171896 6.053976 6.340467 7.224208 7.704346 8.444108 8.655247 2.292869 3.328544 4.589831 3.753321 4.234193 0.000000 5.118892 2.765105 6.403256 2.165016 2.783275 4.270792 2.746072 1.118558 4.986149 3.305353 2.175345 6.466244 7.000763 7.508456 8.409525 8.836765 9.233645 2.851744 2.841978 4.670675 2.571847 3.763807 1.800831 0.000000 3.426873 5.117125 2.074877 2.811397 2.845631 2.180687 3.682632 3.884745 1.099703 4.352863 4.517167 3.817543 3.310752 5.225612 4.487419 6.037774 5.733021 3.106287 3.884667 2.525517 4.629196 3.471123 3.822591 4.805710 0.000000 2.696200 6.211998 2.121431 3.506201 2.820579 2.177910 4.690386 4.332693 1.108728 5.660714 5.367544 3.013410 2.789891 4.289024 3.989774 5.145020 5.026150 2.536898 3.763408 3.086379 5.383134 4.595301 3.923840 5.065268 1.811303 0.000000 5.940315 2.122727 5.590367 2.758062 4.114303 4.501367 2.178342 3.286803 4.686723 1.111591 2.681124 6.801848 6.650379 8.101951 7.839362 9.105603 8.986782 4.824994 4.666407 4.163563 3.099742 2.479581 4.081829 3.997665 3.868448 5.400438 0.000000 6.483019 2.061623 6.750647 3.443381 4.652384 5.225374 2.189968 3.850221 5.857446 1.102353 3.331980 7.473132 7.579866 8.621992 8.793272 9.710418 9.782663 5.507055 4.790642 4.725052 2.484319 2.546418 4.890672 4.089355 5.256728 6.609696 1.809458 0.000000 7.033135 2.062541 7.471029 3.441366 4.646989 5.875324 3.851214 2.190854 6.090744 3.332053 1.102420 8.229212 8.415163 9.445501 9.768158 10.667965 10.812349 4.664218 5.071557 6.173194 4.093861 4.890955 2.555268 2.481384 5.488835 6.178542 3.666801 4.112552 0.000000 6.297145 2.122831 6.110051 2.748418 4.102146 4.951930 3.277354 2.177512 4.855009 2.677368 1.111603 7.299890 7.222028 8.628377 8.498281 9.720808 9.663041 4.248825 4.833393 5.172056 3.991138 4.072736 2.483405 3.096422 4.051283 5.076786 2.471888 3.665540 1.809987 0.000000 2.609873 9.054001 4.636914 6.289410 4.891751 4.056370 6.754072 7.326166 4.788633 8.238947 8.705559 2.157865 3.435792 1.094717 3.926033 2.193312 3.452619 5.014332 4.647859 4.357057 6.786266 6.283931 7.302032 7.395798 5.840819 4.843821 8.431297 8.773525 9.516883 8.894616 0.000000 4.637561 9.515592 2.610852 6.995456 6.283694 4.802614 7.524730 8.251158 4.045585 8.454154 9.092956 3.434414 2.157272 3.925936 1.094624 3.453070 2.193472 6.488930 6.874624 4.823229 8.240939 6.802980 8.123219 8.951143 4.625764 4.361782 7.983127 9.075512 10.077285 8.669568 5.020144 0.000000 4.591791 11.077120 5.335012 8.286728 6.998817 5.829644 8.729783 9.443490 6.090112 10.113288 10.724023 3.432233 3.921039 2.172689 3.443768 1.094872 2.184101 7.120348 6.957520 5.976488 8.930875 8.080602 9.359884 9.675812 7.114565 6.162568 10.109898 10.624843 11.607156 10.731822 2.526982 4.363663 0.000000 5.334622 11.265084 4.592167 8.564108 7.535653 6.105503 9.033856 9.819584 5.815010 10.194768 10.883452 3.919410 3.432500 3.443250 2.172500 2.183849 1.094907 7.698999 7.826555 6.146137 9.518197 8.279462 9.697561 10.314450 6.651124 5.986283 9.918568 10.741532 11.842800 10.638831 4.363195 2.527020 2.520781 0.000000 C13H17NO3 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 0 218.1439999999999 AuxInfo=1/0/N:17,16,15,14,7,8,10,11,5,9,6,13,12,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,12.3,13.3/rA:34OOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s3s6;s2s7;s2s8;s1;s3s12;s12;s13;s14;s15s16;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5328054 0.1840943 0.1777219 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= 9316 NPrTT= 47379 LenC2= 8191 LenP2D= 26851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.96D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -784.737341929331 -784.789437188870 -0.052095259539 -784.913425208343 -0.123988019473 -784.931592180310 -0.018166971967 -784.946384941589 -0.014792761280 -784.947259030632 -0.000874089043 -784.947292004993 -0.000032974360 -784.947301105673 -0.000009100680 -784.947326237749 -0.000025132077 -784.947326390082 -0.000000152332 -784.947326565130 -0.000000175049 -784.947326692641 -0.000000127510 -784.947326710855 -0.000000018215 -784.947326711362 -0.000000000507 -784.947326711435 -0.000000000073 -784.947326711432 0.000000000003 -784.947326711 16 7.811627551365e+02 -4.225128207780e+03 1.462056732517e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 402653184 MDV= 183882426 LenX= 183882426 LenY= 183840369 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942031. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 2.92D+02 8.71D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 9.33D+01 2.27D+00. 102 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 4.71D-01 8.12D-02. 102 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 2.66D-04 1.48D-03. 63 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 3.66D-08 1.97D-05. 6 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 4.09D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 6.94D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 479 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.652 3.311 138.442 -11.671 -1.603 107.217 326.018 2.532 279.480 -23.035 -6.397 174.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1973.200S Thu May 4 21:42:40 2017 -18.79527 -18.79345 -18.76448 -14.00895 -9.97032 -9.96223 -9.96136 -9.95802 -9.94606 -9.94579 -9.93778 -9.93218 -9.93178 -9.90431 -9.90367 -9.90238 -9.90208 -0.98737 -0.95340 -0.93861 -0.85357 -0.77739 -0.72394 -0.70690 -0.68286 -0.66539 -0.64121 -0.61081 -0.59540 -0.56610 -0.55176 -0.51660 -0.51282 -0.49164 -0.47150 -0.45078 -0.44079 -0.43171 -0.42756 -0.42212 -0.41164 -0.40066 -0.39320 -0.38594 -0.38236 -0.36976 -0.36457 -0.35718 -0.34932 -0.34151 -0.32889 -0.32307 -0.32118 -0.31918 -0.31161 -0.28726 -0.27397 -0.26275 -0.26063 -0.20994 -0.20697 -0.18527 -0.18324 -0.03324 -0.02226 0.01578 0.04811 0.06913 0.07599 0.08287 0.09334 0.09811 0.09928 0.10656 0.11103 0.11316 0.12811 0.13259 0.13732 0.14056 0.14717 0.14905 0.15553 0.15831 0.16107 0.16647 0.17144 0.17539 0.18558 0.19063 0.19513 0.19879 0.20866 0.22149 0.22497 0.23084 0.23604 0.25059 0.25468 0.26758 0.27608 0.28465 0.28924 0.29148 0.29749 0.30924 0.31281 0.32975 0.33746 0.33931 0.34835 0.35477 0.35933 0.36072 0.36716 0.36947 0.37470 0.37817 0.38658 0.39769 0.40321 0.41291 0.41390 0.41875 0.43220 0.44196 0.45224 0.45898 0.46915 0.47038 0.49289 0.50043 0.50708 0.53470 0.55809 0.60424 0.61336 0.62187 0.62685 0.63507 0.66527 0.69713 0.69999 0.75202 0.76494 0.82170 0.84072 0.85070 0.86376 0.87456 0.88652 0.89189 0.90252 0.91139 0.91560 0.93991 0.94908 0.96251 0.97342 0.97488 0.98410 1.01294 1.04089 1.05219 1.06722 1.07397 1.10448 1.10764 1.11216 1.12557 1.13633 1.14888 1.17196 1.18820 1.19304 1.20035 1.21946 1.24456 1.28593 1.31983 1.39288 1.46456 1.47770 1.53737 1.70044 1.77742 1.79628 22.28853 22.45424 22.49373 22.53414 22.54338 22.56586 22.57995 22.60606 22.62869 22.63764 22.64367 22.66796 22.77221 31.52076 41.51723 41.55560 41.56836 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 O O O 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 -0.287296 -0.243593 -0.260439 -0.112789 -0.403422 -0.065287 -0.336145 -0.346190 -0.325282 -0.321062 -0.316911 0.233847 0.248711 -0.370980 -0.378930 -0.227831 -0.225151 0.215581 0.220795 0.244865 0.199168 0.209303 0.214052 0.197947 0.252434 0.210513 0.192912 0.218725 0.217347 0.192542 0.247847 0.248517 0.228031 0.228173 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 O O N C C C C C C C C C C C C C -0.287296 -0.243593 -0.260439 -0.112789 0.032954 0.179578 0.072326 0.065808 0.137665 0.090574 0.092977 0.233847 0.248711 -0.123132 -0.130413 0.000200 0.003022 0.00000 2.09063755e-01 -2.08781500e-01 -2.45445696e-01 2.13651631e+02 3.31057999e+00 1.38441816e+02 -1.16709417e+01 -1.60334381e+00 1.07216754e+02 -4.7398 -0.0009 -0.0006 0.0001 5.1293 15.8263 23.6047 34.3091 45.6123 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 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 23.5596 34.2640 45.5566 109.7858 140.8552 146.5971 196.4724 230.8366 247.6338 287.7263 291.8647 330.5209 374.1864 394.2948 425.0517 442.4997 450.5094 468.7144 490.7408 512.5885 549.4171 565.9380 607.0380 652.0055 711.9845 717.1697 754.1481 766.6920 806.6067 823.5508 839.8218 846.3671 850.1154 890.1054 913.5323 931.5420 965.3093 979.4140 1001.2268 1024.6983 1027.2588 1046.8171 1052.7111 1059.5760 1082.3663 1090.1863 1107.1843 1127.9757 1140.1056 1157.0214 1160.7860 1165.3668 1191.3000 1203.5414 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