Gaussian 09 GINC-KIMIK2102 CBGUSER 000140052 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.13509999999997 0 1 AuxInfo=1/0/N:12,13,9,10,11,6,7,8,3,4,5,2,1/E:(3,4,5)(6,7,8)(9,10,11)/CRV:2.2,13.1/rA:30N1CCCCCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28841.inp" -scrdir="/scratch/" chk=000140052.chk nprocshared=8 mem=21GB #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 000140052 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 14 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 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 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 2 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 (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 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 6 7 8 12 6 9 10 14 7 9 11 15 8 10 11 16 17 18 19 20 21 22 23 24 25 26 27 28 13 29 30 1.1604 1.5471 1.5471 1.5472 1.5309 1.5387 1.5378 1.5377 1.0958 1.5387 1.5378 1.5377 1.0957 1.5387 1.5376 1.5377 1.0958 1.098 1.0967 1.0977 1.0976 1.0967 1.0978 1.0969 1.0969 1.097 1.097 1.0969 1.097 1.4633 1.0968 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 3 3 17 2 2 2 4 4 19 2 2 2 5 5 21 3 3 3 4 4 23 3 3 3 5 5 25 4 4 4 5 5 27 2 2 2 13 13 29 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 12 12 12 7 8 12 8 12 12 9 10 14 10 14 14 9 11 15 11 15 15 10 11 16 11 16 16 3 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 4 23 24 23 24 24 5 25 26 25 26 26 5 27 28 27 28 28 13 29 30 29 30 30 108.6324 108.6298 110.3026 108.6167 110.304 110.3039 109.2254 109.2196 109.7298 109.2381 109.6836 109.7277 109.2153 109.2226 109.7106 109.237 109.7209 109.7176 109.2229 109.211 109.7245 109.2372 109.7374 109.691 110.4474 110.2206 111.5718 109.5202 108.3086 106.672 110.4556 110.2403 110.2376 109.5855 109.5868 106.6586 110.4546 111.5634 110.2195 108.3016 109.5301 106.6715 110.0501 109.953 109.982 109.9542 109.9753 106.8754 110.0596 109.9882 109.9469 109.987 109.9554 106.8519 110.0586 109.9582 109.9768 109.9557 109.9775 106.8624 110.8226 110.2435 110.2425 109.4193 109.4183 106.598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 1 1 13 13 12 12 10 10 -1 -2 180.5373 estimate D2E/DX2|estimate D2E/DX2 180.043 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 14 14 6 6 6 10 10 10 14 14 14 6 6 6 9 9 9 14 14 14 9 9 9 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 9 9 9 15 15 15 10 10 10 11 11 11 16 16 16 8 8 8 11 11 11 16 16 16 8 8 8 10 10 10 16 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 17 18 3 17 18 3 17 18 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 13 29 30 13 29 30 13 29 30 2 17 18 2 17 18 2 17 18 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 2 19 20 2 19 20 2 19 20 3 23 24 3 23 24 3 23 24 5 27 28 5 27 28 5 27 28 2 21 22 2 21 22 2 21 22 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 58.9873 -62.1681 179.5124 -58.9941 179.8505 61.531 179.9975 58.8421 -59.4774 -58.9946 179.7499 62.2608 58.9951 -62.2604 -179.7495 179.9961 58.7405 -58.7485 58.9841 -61.5313 -179.8442 -59.0073 -179.5227 62.1644 179.9917 59.4763 -58.8366 59.9956 -61.2956 -178.7152 -179.9971 58.7117 -58.7078 -60.0085 178.7003 61.2808 -59.703 61.8677 177.8391 59.7118 -178.7175 -62.7461 -179.9704 -58.3997 57.5717 59.8354 -178.9007 -61.4737 -59.5679 61.696 179.123 -179.8689 -58.6049 58.822 -59.8365 61.4973 178.8957 59.5703 -179.0958 -61.6974 179.8443 -58.8219 58.5765 59.7073 -178.6493 -61.9336 -59.702 61.9414 178.6571 -179.9975 -58.3541 58.3616 -59.8315 178.9053 61.4816 59.5689 -61.6943 -179.1181 179.8798 58.6165 -58.8072 59.825 -178.9002 -61.489 -59.5708 61.704 179.1152 -179.8837 -58.6089 58.8023 -59.6896 62.7578 178.73 59.7174 -177.8351 -61.8629 179.9817 -57.5708 58.4014 59.8243 -61.5103 -178.9131 -59.5665 179.0989 61.6961 -179.855 58.8105 -58.5923 -59.8306 178.8931 61.4829 59.5676 -61.7087 -179.1189 179.8845 58.6082 -58.802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 6146 LenP2D= 21961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.33D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00357 0.00935 0.00947 0.00950 0.01087 0.01090 0.01108 0.01252 0.02715 0.02745 0.03904 0.04106 0.04114 0.04294 0.04386 0.04474 0.04643 0.04651 0.04673 0.04688 0.04876 0.04938 0.04954 0.05218 0.05227 0.05253 0.05952 0.06070 0.06187 0.06234 0.07143 0.07180 0.07487 0.07692 0.07755 0.07765 0.07770 0.07801 0.07833 0.07839 0.07971 0.08706 0.08724 0.09007 0.09075 0.09268 0.09469 0.14697 0.14699 0.15941 0.16001 0.23220 0.24749 0.24774 0.24950 0.25290 0.25368 0.26125 0.26169 0.26305 0.28486 0.28489 0.28570 0.28783 0.32179 0.33914 0.33914 0.33936 0.33944 0.33992 0.34013 0.34019 0.34029 0.34029 0.34035 0.34038 0.34048 0.34059 0.34134 0.34151 0.34162 0.34973 0.36592 1.19530 RFO step: Lambda=-3.80897148D-06. 1 2 3 0.00132799 0.00000127 0.00000000 0.00000147 0.00000085 0.00000085 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.25632 2.94073 2.94329 2.94074 2.94593 2.93409 2.93381 2.93530 2.09334 2.93383 2.93597 2.93595 2.09371 2.93410 2.93528 2.93381 2.09334 2.09779 2.09456 2.09779 2.09779 2.09456 2.09779 2.09457 2.09595 2.09497 2.09497 2.09457 2.09595 2.78515 2.09528 2.09529 1.89894 1.90414 1.93427 1.89893 1.89263 1.93427 1.91041 1.90909 1.90372 1.91188 1.91457 1.91411 1.90861 1.90861 1.90386 1.90956 1.91656 1.91656 1.90908 1.91040 1.90371 1.91187 1.91412 1.91459 1.92099 1.91398 1.91870 1.91853 1.92050 1.87053 1.92383 1.91646 1.91649 1.91709 1.91709 1.87222 1.92099 1.91869 1.91398 1.92049 1.91852 1.87055 1.91156 1.92085 1.92052 1.91906 1.92152 1.87004 1.91062 1.92156 1.91948 1.92158 1.91949 1.87085 1.91157 1.91906 1.92154 1.92085 1.92050 1.87002 1.98950 1.91243 1.91243 1.88866 1.88869 1.86812 3.13029 3.14220 1.03644 -1.07625 -3.12856 -1.03291 3.13759 1.08528 3.11587 1.00318 -1.04913 -1.03631 3.13255 1.07803 1.03631 -1.07801 -3.13254 -3.14159 1.02727 -1.02726 1.03291 -1.08527 -3.13759 -1.03644 3.12857 1.07624 -3.11587 1.04914 -1.00319 1.05825 -1.06092 -3.10571 3.14148 1.02231 -1.02248 -1.05849 3.10552 1.06074 -1.04914 1.06082 3.11693 1.04570 -3.12752 -1.07142 3.13919 -1.03403 1.02208 1.04660 -3.12487 -1.06795 -1.04653 1.06518 3.12210 3.13480 -1.03668 1.02024 -1.04927 1.06542 3.12313 1.04467 -3.12383 -1.06612 -3.13638 -1.02169 1.03602 1.04531 -3.12393 -1.06867 -1.04531 1.06864 3.12390 3.14159 -1.02765 1.02761 -1.04363 3.12675 1.07031 1.04640 -1.06639 -3.12284 -3.13211 1.03828 -1.01817 1.04363 -3.12675 -1.07031 -1.04640 1.06641 3.12284 3.13211 -1.03827 1.01817 -1.04570 1.07140 3.12753 1.04913 -3.11696 -1.06084 -3.13920 -1.02209 1.03403 1.04926 -1.06541 -3.12315 -1.04466 3.12386 1.06612 3.13636 1.02169 -1.03605 -1.04659 3.12487 1.06798 1.04653 -1.06520 -3.12209 -3.13478 1.03668 -1.02021 -0.00049 0.00008 -0.00006 0.00008 0.00084 0.00011 -0.00008 -0.00004 -0.00005 0.00031 -0.00009 -0.00009 -0.00008 0.00011 -0.00003 -0.00008 -0.00005 -0.00015 -0.00020 -0.00021 -0.00021 -0.00020 -0.00015 -0.00009 -0.00015 -0.00015 -0.00013 -0.00009 -0.00015 -0.00004 -0.00018 -0.00019 -0.00008 -0.00008 0.00011 -0.00008 0.00002 0.00011 0.00002 0.00002 0.00006 -0.00003 -0.00004 -0.00002 0.00001 0.00000 0.00008 0.00000 -0.00005 -0.00005 0.00002 0.00002 0.00006 -0.00003 -0.00002 -0.00004 0.00008 -0.00003 -0.00006 -0.00001 0.00000 0.00001 0.00005 -0.00007 -0.00007 0.00003 0.00003 0.00003 0.00008 -0.00006 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00019 0.00005 0.00006 -0.00013 -0.00014 -0.00006 0.00010 -0.00004 -0.00006 -0.00009 -0.00005 0.00012 0.00010 0.00014 -0.00002 -0.00005 -0.00001 0.00009 0.00007 0.00012 -0.00009 -0.00012 -0.00007 0.00000 -0.00002 0.00002 -0.00012 -0.00014 -0.00010 0.00006 0.00005 0.00009 0.00002 0.00001 0.00005 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00002 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0.00009 -0.00016 0.00033 -0.00020 -0.00008 -0.00005 -0.00008 0.00008 0.00034 0.00064 0.00027 0.00028 -0.00051 -0.00062 -0.00012 0.00192 -0.00305 -0.00050 -0.00095 -0.00028 0.00146 0.00101 0.00168 -0.00022 -0.00067 0.00000 0.00084 0.00060 0.00108 -0.00083 -0.00107 -0.00059 0.00001 -0.00023 0.00025 -0.00146 -0.00169 -0.00101 0.00050 0.00027 0.00095 0.00022 -0.00001 0.00067 0.00046 0.00048 0.00031 0.00005 0.00007 -0.00010 -0.00034 -0.00033 -0.00050 -0.00023 0.00014 0.00004 -0.00032 0.00005 -0.00005 -0.00002 0.00035 0.00025 -0.00034 -0.00062 -0.00021 -0.00062 -0.00090 -0.00049 0.00064 0.00036 0.00077 0.00029 0.00034 0.00071 0.00045 0.00050 0.00087 -0.00101 -0.00096 -0.00058 -0.00002 -0.00041 0.00037 0.00002 -0.00037 0.00041 0.00000 -0.00039 0.00040 0.00042 0.00069 0.00037 0.00076 0.00103 0.00071 -0.00085 -0.00058 -0.00090 -0.00042 -0.00070 -0.00036 -0.00076 -0.00104 -0.00071 0.00084 0.00056 0.00090 0.00031 0.00005 -0.00006 0.00023 -0.00004 -0.00014 0.00002 -0.00024 -0.00035 -0.00028 -0.00034 -0.00070 -0.00046 -0.00051 -0.00088 0.00101 0.00096 0.00059 0.00034 0.00062 0.00020 0.00062 0.00090 0.00048 -0.00065 -0.00037 -0.00079 2.25599 2.94110 2.94330 2.94111 2.94812 2.93424 2.93341 2.93507 2.09320 2.93474 2.93554 2.93553 2.09350 2.93425 2.93506 2.93342 2.09320 2.09739 2.09407 2.09725 2.09724 2.09407 2.09739 2.09431 2.09554 2.09455 2.09462 2.09432 2.09554 2.78500 2.09483 2.09482 1.89799 1.90364 1.93532 1.89799 1.89282 1.93533 1.91054 1.90940 1.90486 1.91159 1.91377 1.91363 1.90891 1.90891 1.90512 1.90923 1.91581 1.91580 1.90939 1.91054 1.90485 1.91158 1.91364 1.91378 1.92185 1.91384 1.91798 1.91852 1.92060 1.87041 1.92445 1.91568 1.91570 1.91737 1.91737 1.87259 1.92185 1.91798 1.91384 1.92061 1.91851 1.87041 1.91136 1.92078 1.92060 1.91897 1.92148 1.87037 1.91043 1.92165 1.91932 1.92167 1.91933 1.87118 1.91137 1.91898 1.92148 1.92077 1.92058 1.87037 1.99014 1.91269 1.91271 1.88815 1.88807 1.86800 3.13220 3.13915 1.03594 -1.07720 -3.12884 -1.03145 3.13860 1.08696 3.11565 1.00251 -1.04913 -1.03547 3.13315 1.07911 1.03548 -1.07908 -3.13312 -3.14158 1.02704 -1.02700 1.03146 -1.08695 -3.13860 -1.03594 3.12884 1.07719 -3.11565 1.04913 -1.00252 1.05871 -1.06044 -3.10540 3.14153 1.02238 -1.02258 -1.05883 3.10519 1.06024 -1.04937 1.06096 3.11697 1.04538 -3.12747 -1.07146 3.13917 -1.03368 1.02233 1.04626 -3.12549 -1.06816 -1.04715 1.06428 3.12162 3.13544 -1.03632 1.02102 -1.04898 1.06575 3.12384 1.04512 -3.12333 -1.06524 -3.13738 -1.02264 1.03544 1.04528 -3.12434 -1.06830 -1.04530 1.06826 3.12431 3.14159 -1.02804 1.02801 -1.04321 3.12745 1.07068 1.04716 -1.06536 -3.12213 -3.13296 1.03770 -1.01907 1.04321 -3.12744 -1.07067 -1.04717 1.06536 3.12214 3.13295 -1.03770 1.01907 -1.04539 1.07145 3.12747 1.04935 -3.11699 -1.06098 -3.13918 -1.02234 1.03368 1.04898 -1.06574 -3.12385 -1.04511 3.12335 1.06524 3.13738 1.02265 -1.03545 -1.04625 3.12549 1.06818 1.04715 -1.06430 -3.12161 -3.13543 1.03631 -1.02100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000842 0.000095 0.009176 0.001328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.385833e-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 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 6 7 8 12 6 9 10 14 7 9 11 15 8 10 11 16 17 18 19 20 21 22 23 24 25 26 27 28 13 29 30 1.194 1.5562 1.5575 1.5562 1.5589 1.5527 1.5525 1.5533 1.1077 1.5525 1.5536 1.5536 1.1079 1.5527 1.5533 1.5525 1.1077 1.1101 1.1084 1.1101 1.1101 1.1084 1.1101 1.1084 1.1091 1.1086 1.1086 1.1084 1.1091 1.4738 1.1088 1.1088 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002 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 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 3 3 17 2 2 2 4 4 19 2 2 2 5 5 21 3 3 3 4 4 23 3 3 3 5 5 25 4 4 4 5 5 27 2 2 2 13 13 29 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 12 12 12 7 8 12 8 12 12 9 10 14 10 14 14 9 11 15 11 15 15 10 11 16 11 16 16 3 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 4 23 24 23 24 24 5 25 26 25 26 26 5 27 28 27 28 28 13 29 30 29 30 30 108.801 109.0989 110.8255 108.8005 108.4397 110.8256 109.4583 109.383 109.075 109.5424 109.6969 109.6703 109.3553 109.3555 109.083 109.4096 109.811 109.8109 109.3823 109.458 109.0746 109.5423 109.671 109.6977 110.0644 109.6631 109.9337 109.9235 110.0363 107.1737 110.2274 109.805 109.8065 109.8414 109.841 107.2703 110.0647 109.933 109.663 110.0362 109.9231 107.1746 109.5242 110.0568 110.0375 109.9538 110.0951 107.1455 109.4706 110.097 109.978 110.0986 109.9788 107.1919 109.5249 109.9543 110.0959 110.0567 110.0366 107.1444 113.9899 109.5741 109.5743 108.2121 108.2141 107.0355 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A67 1 13 12 10 -1 179.3523 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 14 14 6 6 6 10 10 10 14 14 14 6 6 6 9 9 9 14 14 14 9 9 9 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 9 9 9 15 15 15 10 10 10 11 11 11 16 16 16 8 8 8 11 11 11 16 16 16 8 8 8 10 10 10 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 17 18 3 17 18 3 17 18 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 13 29 30 13 29 30 13 29 30 2 17 18 2 17 18 2 17 18 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 2 19 20 2 19 20 2 19 20 3 23 24 3 23 24 3 23 24 5 27 28 5 27 28 5 27 28 2 21 22 2 21 22 2 21 22 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 59.3836 -61.6645 -179.2535 -59.1813 179.7706 62.1817 178.5263 57.4782 -60.1107 -59.3761 179.482 61.7665 59.3763 -61.7657 -179.4812 -180.0 58.858 -58.8575 59.1815 -62.1812 -179.7707 -59.3836 179.2537 61.6641 -178.5261 60.1112 -57.4783 60.6335 -60.7863 -177.944 179.9936 58.5738 -58.5839 -60.6469 177.9333 60.7757 -60.1113 60.7807 178.5871 59.914 -179.194 -61.3876 179.8624 -59.2456 58.5608 59.9658 -179.0421 -61.189 -59.9618 61.0303 178.8834 179.6105 -59.3974 58.4557 -60.1187 61.0439 178.9422 59.855 -178.9824 -61.0841 -179.7011 -58.5385 59.3598 59.8916 -178.9881 -61.2303 -59.8919 61.2283 178.9861 179.9998 -58.8799 58.8779 -59.7958 179.1498 61.3242 59.9545 -61.0999 -178.9255 -179.4567 59.4889 -58.3367 59.7956 -179.1493 -61.3242 -59.9545 61.1005 178.9256 179.4567 -59.4883 58.3368 -59.9141 61.387 179.1941 60.1105 -178.5885 -60.7814 -179.8627 -58.5617 59.2454 60.1184 -61.0433 -178.943 -59.8545 178.9839 61.0841 179.7003 58.5386 -59.3611 -59.965 179.042 61.1908 59.9616 -61.0315 -178.8827 -179.6094 59.3975 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 0 158.13509999999997 AuxInfo=1/0/N:12,13,9,10,11,6,7,8,3,4,5,2,1/E:(3,4,5)(6,7,8)(9,10,11)/CRV:2.2,13.1/rA:30N1CCCCCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.480543 0.000000 5.024588 2.534603 0.000000 5.994357 2.534703 2.520136 0.000000 5.024293 2.534811 2.520100 2.520140 0.000000 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2.526623 5.057935 5.063936 3.792090 4.356352 4.357802 3.791931 2.571738 3.794800 3.796840 2.575405 0.000000 6.517351 3.381905 3.985427 2.197293 2.195536 4.338005 2.786609 2.785670 3.505969 3.505884 1.109129 4.559672 5.572815 5.032489 2.523640 2.520607 5.060354 5.067104 2.573142 3.797228 3.793703 2.570106 3.794797 4.361632 4.359989 3.795987 1.784237 0.000000 3.195583 2.194946 4.231477 4.190064 4.735807 2.809301 2.745180 3.523142 4.535691 5.043382 5.009408 1.108777 2.103105 4.908991 4.845490 5.643907 2.569925 3.168723 3.072449 2.500494 3.827938 3.791027 5.641908 4.415662 5.276842 6.063795 6.034597 5.222506 0.000000 3.195240 2.194950 4.735796 4.190125 4.231437 3.523138 2.745268 2.809223 5.009462 5.043336 4.535698 1.108777 2.103131 5.643903 4.845579 4.908915 3.791070 3.827896 2.500569 3.072591 3.168598 2.569837 6.034638 5.222579 5.276770 6.063762 5.641918 4.415677 1.783005 0.000000 1.5081924 0.6299314 0.6098940 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= 162 162 163 163 163 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 6136 LenP2D= 21872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.45D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 163 163 163 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -521.210376635334 -521.245571208633 -0.035194573298 -521.459088816842 -0.213517608209 -521.427403365609 0.031685451233 -521.495764019187 -0.068360653578 -521.497876469776 -0.002112450589 -521.497909076013 -0.000032606236 -521.497910564768 -0.000001488756 -521.498619323837 -0.000708759069 -521.498621328640 -0.000002004803 -521.498621316041 0.000000012599 -521.498621408245 -0.000000092204 -521.498621417505 -0.000000009260 -521.498621423575 -0.000000006070 -521.498621423641 -0.000000000066 -521.498621423644 -0.000000000003 -521.498621424 16 5.192934995592e+02 -2.909958611096e+03 1.019322354120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884789. IVT= 101594 IEndB= 101594 NGot= 2818572288 MDV= 2726933480 LenX= 2726933480 LenY= 2726906143 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36853001e+00 -9.21041777e-01 -8.15770635e-06 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 7 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 0.050219849 0.053535429 0.000003006 -0.007565867 0.005807286 0.000048173 -0.001346319 -0.003270058 0.002648677 0.001441826 0.002307717 -0.000033464 -0.001312337 -0.003329405 -0.002631915 -0.002896552 0.002322319 -0.002370680 0.001053995 -0.000796388 0.000011119 -0.002830942 0.002438087 0.002238457 -0.002384496 0.000120580 -0.002241034 -0.000330216 0.003731393 -0.000024088 -0.002404410 0.000051672 0.002387140 0.002323733 0.000358282 -0.000029834 -0.039276502 -0.053097544 0.000024534 -0.000278399 0.003985786 -0.006119060 -0.004461363 -0.006072168 -0.000000995 -0.000288165 0.003991534 0.006111620 0.001496983 -0.005258839 -0.005613956 0.007077693 0.003496356 0.001925358 0.001877430 -0.003827661 0.006727446 0.001870777 -0.003858075 -0.006752376 0.007065954 0.003474593 -0.001923087 0.001497341 -0.005312086 0.005706899 -0.007000290 0.002642431 -0.000050339 0.000778725 -0.004331943 -0.006543920 0.004919941 0.005734929 -0.000007566 -0.006851254 0.002903227 0.000006963 -0.007026819 0.002653238 0.000036421 0.000776173 -0.004276708 0.006456573 0.001920275 -0.003063238 -0.006297427 0.001933236 -0.003060746 0.006307354 0.053535429 0.011040317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -521.504376480515 -521.504449275351 -0.000072794836 -521.504444364958 0.000004910394 -521.504450822493 -0.000006457535 -521.505110731016 -0.000659908523 -521.505112870124 -0.000002139108 -521.505112547482 0.000000322643 -521.505112986610 -0.000000439128 -521.505113049382 -0.000000062772 -521.505113052775 -0.000000003393 -521.505113052849 -0.000000000073 -521.505113052851 -0.000000000002 -521.505113053 12 5.185881452016e+02 -2.888147188887e+03 1.008840189511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884789. IVT= 101594 IEndB= 101594 NGot= 2818572288 MDV= 2726933480 LenX= 2726933480 LenY= 2726906143 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= 13530 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 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 -14.008236 -9.944474 -9.939421 -9.925322 -9.903012 -9.900456 -9.900451 -9.898061 -9.892543 -9.892535 -9.890148 -9.890139 -9.888280 -0.831953 -0.796923 -0.733804 -0.696875 -0.695864 -0.657908 -0.604135 -0.603108 -0.529400 -0.526906 -0.520514 -0.469909 -0.449412 -0.417111 -0.410671 -0.403918 -0.403270 -0.401511 -0.362620 -0.361567 -0.353520 -0.353031 -0.345798 -0.345415 -0.298904 -0.294557 -0.291425 -0.289248 -0.288189 -0.285560 -0.284578 -0.279186 -0.250846 -0.244837 -0.244725 -0.010510 -0.003151 0.067154 0.069972 0.097920 0.099811 0.107285 0.110654 0.115537 0.119259 0.126808 0.130152 0.132779 0.138439 0.142708 0.159791 0.168355 0.173379 0.175336 0.187511 0.190311 0.194540 0.197653 0.202337 0.204099 0.222657 0.222798 0.230245 0.234401 0.240358 0.240944 0.264751 0.266654 0.268778 0.278081 0.288994 0.299213 0.314680 0.326438 0.340954 0.348033 0.348124 0.366014 0.373649 0.386464 0.394435 0.406807 0.409336 0.448862 0.455997 0.458791 0.465177 0.473395 0.479707 0.488326 0.503195 0.504666 0.519471 0.528982 0.544895 0.554158 0.564753 0.569293 0.586563 0.678507 0.691935 0.704342 0.715465 0.719496 0.737480 0.787804 0.812567 0.825855 0.844633 0.873107 0.897741 0.940755 0.941936 0.962958 1.011600 1.040810 1.042251 1.047679 1.055317 1.063898 1.106956 1.124439 1.163942 1.171262 1.175579 1.194011 1.197719 1.221752 1.237133 1.241909 1.272416 1.343021 1.364386 1.375166 1.403167 1.463497 1.484677 1.503202 22.413600 22.532844 22.593064 22.595740 22.596269 22.657593 22.677068 22.677657 22.679035 22.693164 22.694106 22.704655 31.497708 22.047848 15.949082 15.955998 15.959680 15.958948 15.958652 15.959228 15.956801 15.956175 15.957116 15.957026 15.957981 15.957502 2.182097 1.284346 1.411337 1.388718 1.387549 1.492929 1.414453 1.416322 1.309578 1.291759 1.381196 0.971301 1.361059 1.023578 1.275231 1.000526 0.980904 1.009743 1.101906 1.204087 1.161941 1.128541 1.103022 1.112822 1.840195 1.324974 1.370919 1.396863 1.277987 1.269829 1.372842 1.417913 1.422426 1.341408 1.331733 1.751722 1.726281 1.224543 1.172319 1.047836 1.075204 1.184959 1.138591 1.147535 1.261547 1.106362 0.940541 1.396589 1.245945 1.169282 1.376098 1.198811 1.342530 1.447086 1.345271 1.425818 1.427829 1.234629 1.157083 1.062347 1.518172 1.517983 1.548652 1.625946 1.518867 1.508590 1.504350 1.563626 1.690309 1.119299 1.290547 1.162566 1.389227 1.672573 1.490069 1.764806 1.949379 2.204973 1.653069 1.689168 1.760861 1.750262 1.488032 2.594651 2.424690 2.371642 2.153543 1.878734 1.886027 1.828991 2.131477 2.208308 2.403361 2.121945 2.282353 2.122168 2.178318 2.111027 2.102439 1.777218 1.346911 2.227053 1.731855 1.465821 1.946244 2.696188 1.825101 2.760001 3.258159 2.330268 3.111418 3.192416 3.142369 3.099870 3.380531 3.114904 3.170336 3.179359 3.200274 3.076455 2.748954 2.819504 2.893666 2.741450 2.839612 2.742420 2.800772 2.729800 2.804151 2.738499 2.837835 3.298340 2.998793 2.866810 3.101795 3.150050 3.013557 3.105524 57.422021 57.418420 57.413844 57.417819 57.416772 57.396255 57.356027 57.402081 57.392853 57.388582 57.385051 57.390107 80.060343 5.185881452016D+02 PT815.100S 2017-07-15T02:59:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N 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 0.003130 0.468402 -0.114876 -0.107194 -0.114877 -0.553212 -0.561257 -0.553226 -0.461550 -0.465687 -0.461505 -0.566123 -0.192213 0.210866 0.208227 0.210879 0.205038 0.242488 0.209204 0.209218 0.242455 0.205128 0.206393 0.199462 0.207647 0.204048 0.206427 0.199380 0.256647 0.256683 0.00000 -9.90046 -9.90045 -9.89806 -9.89254 -9.89253 -9.89015 -9.89014 -9.88828 -0.83195 -0.79692 -0.73380 -0.69687 -0.69586 -0.65791 -0.60414 -0.60311 -0.52940 -0.52691 -0.52051 -0.46991 -0.44941 -0.41711 -0.41067 -0.40392 -0.40327 -0.40151 -0.36262 -0.36157 -0.35352 -0.35303 -0.34580 -0.34541 -0.29890 -0.29456 -0.29142 -0.28925 -0.28819 -0.28556 -0.28458 -0.27919 -0.25085 -0.24484 -0.24473 -0.01051 -0.00315 0.06715 0.06997 0.09792 0.09981 0.10729 0.11065 0.11554 0.11926 0.12681 0.13015 0.13278 0.13844 0.14271 0.15979 0.16836 0.17338 0.17534 0.18751 0.19031 0.19454 0.19765 0.20234 0.20410 0.22266 0.22280 0.23025 0.23440 0.24036 0.24094 0.26475 0.26665 0.26878 0.27808 0.28899 0.29921 0.31468 0.32644 0.34095 0.34803 0.34812 0.36601 0.37365 0.38646 0.39444 0.40681 0.40934 0.44886 0.45600 0.45879 0.46518 0.47339 0.47971 0.48833 0.50319 0.50467 0.51947 0.52898 0.54490 0.55416 0.56475 0.56929 0.58656 0.67851 0.69193 0.70434 0.71547 0.71950 0.73748 0.78780 0.81257 0.82586 0.84463 0.87311 0.89774 0.94075 0.94194 0.96296 1.01160 1.04081 1.04225 1.04768 1.05532 1.06390 1.10696 1.12444 1.16394 1.17126 1.17558 1.19401 1.19772 1.22175 1.23713 1.24191 1.27242 1.34302 1.36439 1.37517 1.40317 1.46350 1.48468 1.50320 22.41360 22.53284 22.59306 22.59574 22.59627 22.65759 22.67707 22.67766 22.67904 22.69316 22.69411 22.70465 31.49771 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 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.16043 0.82963 0.95154 0.74823 0.95082 0.93320 0.82871 0.19211 0.20351 0.22549 1.17438 0.81400 0.72255 0.50414 0.82644 0.86468 0.87202 -0.05159 -0.08178 -0.07392 1.17433 0.81414 0.71941 0.59188 0.84868 0.86983 0.89139 0.02167 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0.28430 0.51474 0.28792 0.51480 0.28503 0.51480 0.29131 0.50462 0.24549 0.50462 0.24546 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 N 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 -0.023671 0.429069 -0.105236 -0.102893 -0.105237 -0.528931 -0.527552 -0.528928 -0.449656 -0.451645 -0.449651 -0.534453 -0.173570 0.203180 0.200438 0.203182 0.196215 0.232322 0.200972 0.200976 0.232327 0.196210 0.200170 0.193892 0.201265 0.197335 0.200169 0.193891 0.249888 0.249921 0.00000 -1.46706389e+00 -8.72745048e-01 2.04161574e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7289 -2.2183 0.0005 4.3388 -97.5619 -77.4319 -77.4680 -7.9452 0.0018 -0.0002 -13.4079 6.7220 6.6859 -7.9452 0.0018 -0.0002 -83.5447 -0.0659 0.0032 3.2273 -25.7326 0.0059 5.7146 -1.7069 -0.0011 -0.0005 -2231.2513 -617.7189 -537.3576 -97.7112 0.0370 11.1521 0.0134 0.0217 0.0000 -417.8134 -399.0587 -184.7932 -0.0008 0.0033 0.7962 0 -521.5051131 8.692E-9 1.48E-4 -9.9684675,4.9976346,4.9708329,-5.9070353,0.0013477,-0.0001228 C01 [X(C12H17N1)] -1.4670639 -0.872745 0.0002042 @ -0.000323561 -0.000383223 -0.000021016 0.000173123 0.000019737 0.000002319 0.000130098 0.000000658 -0.000074035 -0.000113581 0.000013776 -0.000002805 0.000134712 -0.000002682 0.000076416 -0.000204666 0.000063139 -0.000097172 0.000046295 -0.000202293 -0.000000472 -0.000204726 0.000062936 0.000094818 -0.000137880 0.000001485 -0.000095968 -0.000088704 0.000215806 -0.000003352 -0.000142627 0.000001586 0.000099557 0.000607314 -0.000513138 -0.000024292 0.000354592 0.000260656 0.000045577 -0.000159929 -0.000012346 0.000077203 -0.000105576 0.000203087 0.000000111 -0.000160745 -0.000012557 -0.000077305 -0.000006065 0.000081088 0.000122604 -0.000089996 -0.000183528 0.000040625 0.000039286 0.000178697 -0.000138864 0.000040792 0.000179814 0.000138938 -0.000090387 -0.000184787 -0.000038954 -0.000005909 0.000081371 -0.000122981 0.000087987 -0.000009052 0.000027440 -0.000002389 0.000077677 0.000134513 -0.000077075 -0.000126978 0.000000944 0.000112466 -0.000075545 0.000000254 0.000088902 -0.000008878 -0.000028616 -0.000001600 0.000076721 -0.000136009 0.000045579 0.000095415 0.000159755 0.000054271 0.000101358 -0.000159232 158.13509999999997 AuxInfo=1/0/N:12,13,9,10,11,6,7,8,3,4,5,2,1/E:(3,4,5)(6,7,8)(9,10,11)/CRV:2.2,13.1/rA:30N1CCCCCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000140052 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:12,13,9,10,11,6,7,8,3,4,5,2,1/E:(3,4,5)(6,7,8)(9,10,11)/CRV:2.2,13.1/rA:30N1CCCCCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20360.inp" -scrdir="/scratch/" chk=000140052-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000140052 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 14 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 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 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 2 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 (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| 0.000615 0.000158 0.013112 0.003257 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.751739e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 839.2137696533 164 380 164 48 48 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 30 30 30 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 0 158.13509999999997 AuxInfo=1/0/N:12,13,9,10,11,6,7,8,3,4,5,2,1/E:(3,4,5)(6,7,8)(9,10,11)/CRV:2.2,13.1/rA:30N1CCCCCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.590352 0.000000 5.213985 2.547596 0.000000 6.132934 2.551129 2.536991 0.000000 5.213811 2.547614 2.536497 2.536995 0.000000 3.839356 1.556165 1.552653 2.973925 2.973504 0.000000 5.012761 1.557520 2.970335 1.552516 2.970344 2.531756 0.000000 3.839107 1.556173 2.973488 2.973921 1.552659 2.535362 2.531755 0.000000 6.272856 2.987676 1.552506 1.553646 2.973747 2.535150 2.534356 3.585663 0.000000 5.376692 2.984436 1.553292 2.975898 1.553281 2.534611 3.582768 2.534599 2.536987 0.000000 6.272703 2.987678 2.973735 1.553636 1.552507 3.585661 2.534351 2.535150 2.536120 2.536976 0.000000 2.667790 1.558918 3.935035 3.913136 3.935052 2.564532 2.528262 2.564540 4.405309 4.424040 4.405311 0.000000 1.193994 2.543761 4.499141 5.090463 4.499245 3.059325 3.873259 3.059462 5.358621 4.799607 5.358698 1.473838 0.000000 5.696883 3.505519 1.107746 3.502102 3.501500 2.182202 3.970936 3.973719 2.190129 2.190476 3.978492 4.738681 5.126429 0.000000 7.093474 3.508724 3.502951 1.107945 3.502952 3.973841 2.182334 3.973838 2.192751 3.982272 2.192740 4.705581 5.998856 4.351759 0.000000 5.696597 3.505532 3.501508 3.502107 1.107745 3.973734 3.970940 2.182202 3.978511 2.190475 2.190138 4.738691 5.126571 4.349869 4.351760 0.000000 4.184387 2.194661 2.194934 3.364635 3.983490 1.110101 2.777870 3.503966 2.780957 3.504201 4.333874 2.783520 3.376984 2.515044 4.179786 5.027520 0.000000 3.188004 2.196884 2.195112 3.986441 3.373485 1.108395 3.502313 2.790596 3.503605 2.786078 4.340057 2.808413 2.723728 2.511472 5.029295 4.190525 1.785352 0.000000 5.295142 2.197690 3.982264 2.193758 3.365056 3.502586 1.110103 2.781231 3.503433 4.334149 2.782049 2.751253 4.138744 5.026195 2.511507 4.181593 3.790430 4.359318 0.000000 5.295299 2.197710 3.365074 2.193753 3.982284 2.781265 1.110103 3.502600 2.782062 4.334172 3.503422 2.751272 4.138701 4.181621 2.511488 5.026208 2.564890 3.791940 1.787838 0.000000 3.187691 2.196883 3.373460 3.986436 2.195118 2.790583 3.502309 1.108396 4.340051 2.786061 3.503607 2.808415 2.723878 4.190499 5.029290 2.511479 3.802320 2.586948 3.791904 4.359333 0.000000 4.183993 2.194668 3.983474 3.364628 2.194936 3.503964 2.777865 1.110101 4.333875 3.504186 2.780957 2.783529 3.377195 5.027504 4.179778 2.515038 4.356555 3.802331 2.564847 3.790431 1.785362 0.000000 7.241758 3.998353 2.195249 2.194929 3.367835 3.503874 3.502563 4.335596 1.108398 2.786357 2.784017 5.469939 6.377221 2.526611 2.528515 4.191722 3.791931 4.357796 4.356357 3.792097 5.063920 5.057925 0.000000 6.517603 3.381895 2.195546 2.197291 3.985436 2.785671 2.786602 4.338002 1.109127 3.505901 3.505959 4.559661 5.572685 2.520621 2.523637 5.032503 2.570109 3.793702 3.797232 2.573145 5.067094 5.060346 1.784247 0.000000 4.952540 3.375682 2.196615 3.986488 2.196626 2.784376 4.333185 2.784379 3.505754 1.108609 3.505758 4.589433 4.613572 2.522114 5.034984 2.522141 3.796868 2.575832 5.059004 5.059026 2.575828 3.796874 3.796826 4.359989 0.000000 6.468755 3.996198 2.195086 3.370656 2.195087 3.503114 4.333919 3.503112 2.785902 1.108610 2.785903 5.485548 5.908098 2.525582 4.197199 2.525604 4.357651 3.795378 5.059182 5.059196 3.795373 4.357651 2.575392 3.795991 1.784532 0.000000 7.241630 3.998361 3.367839 2.194927 2.195251 4.335605 3.502563 3.503878 2.784029 2.786358 1.108400 5.469946 6.377293 4.191717 2.528507 2.526623 5.057935 5.063936 3.792090 4.356352 4.357803 3.791931 2.571737 3.794799 3.796841 2.575405 0.000000 6.517350 3.381905 3.985427 2.197292 2.195535 4.338005 2.786609 2.785669 3.505969 3.505883 1.109129 4.559672 5.572815 5.032489 2.523640 2.520606 5.060354 5.067103 2.573142 3.797228 3.793702 2.570106 3.794796 4.361631 4.359989 3.795987 1.784237 0.000000 3.195582 2.194946 4.231476 4.190064 4.735807 2.809300 2.745180 3.523142 4.535690 5.043382 5.009408 1.108777 2.103104 4.908991 4.845490 5.643907 2.569924 3.168723 3.072449 2.500494 3.827937 3.791027 5.641907 4.415662 5.276842 6.063795 6.034596 5.222506 0.000000 3.195240 2.194949 4.735796 4.190125 4.231437 3.523138 2.745268 2.809223 5.009461 5.043336 4.535698 1.108777 2.103131 5.643902 4.845578 4.908915 3.791069 3.827896 2.500568 3.072591 3.168597 2.569837 6.034637 5.222579 5.276770 6.063762 5.641918 4.415677 1.783005 0.000000 C12H17N 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 0 158.13509999999997 AuxInfo=1/0/N:12,13,9,10,11,6,7,8,3,4,5,2,1/E:(3,4,5)(6,7,8)(9,10,11)/CRV:2.2,13.1/rA:30N1CCCCCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5081925 0.6299315 0.6098940 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= 6328 NPrTT= 31699 LenC2= 6136 LenP2D= 21872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.45D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 163 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -521.235024765424 -521.257642611482 -0.022617846058 -521.450288910391 -0.192646298909 -521.370041978011 0.080246932381 -521.500153157315 -0.130111179304 -521.504460239964 -0.004307082649 -521.504514155334 -0.000053915370 -521.504516649605 -0.000002494271 -521.505028349336 -0.000511699731 -521.505029905326 -0.000001555990 -521.505029754006 0.000000151319 -521.505029961296 -0.000000207289 -521.505030003901 -0.000000042606 -521.505030006314 -0.000000002412 -521.505030006382 -0.000000000068 -521.505030006401 -0.000000000019 -521.505030006 16 5.185885748834e+02 -2.888147576482e+03 1.008840201939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791919. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.99D-15 1.08D-09 XBig12= 1.29D+02 3.07D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.99D-15 1.08D-09 XBig12= 6.20D+01 2.92D+00. 90 vectors produced by pass 2 Test12= 5.99D-15 1.08D-09 XBig12= 4.53D-01 7.80D-02. 90 vectors produced by pass 3 Test12= 5.99D-15 1.08D-09 XBig12= 3.26D-04 2.20D-03. 46 vectors produced by pass 4 Test12= 5.99D-15 1.08D-09 XBig12= 3.36D-08 3.91D-05. 3 vectors produced by pass 5 Test12= 5.99D-15 1.08D-09 XBig12= 2.70D-12 1.70D-07. 1 vectors produced by pass 6 Test12= 5.99D-15 1.08D-09 XBig12= 9.60D-16 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 8.14D-15 Solved reduced A of dimension 410 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.163 -6.528 114.463 -0.001 0.000 106.554 213.087 -25.891 205.916 -0.007 0.007 179.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1672.600S 2017-07-15T03:06:46.000+02:00 -14.00823 -9.94447 -9.93942 -9.92532 -9.90300 -9.90045 -9.90045 -9.89806 -9.89254 -9.89253 -9.89014 -9.89013 -9.88828 -0.83195 -0.79691 -0.73380 -0.69688 -0.69586 -0.65791 -0.60414 -0.60311 -0.52940 -0.52691 -0.52052 -0.46989 -0.44941 -0.41711 -0.41067 -0.40391 -0.40326 -0.40151 -0.36262 -0.36157 -0.35353 -0.35303 -0.34580 -0.34542 -0.29890 -0.29456 -0.29143 -0.28925 -0.28819 -0.28556 -0.28458 -0.27919 -0.25085 -0.24484 -0.24473 -0.01051 -0.00315 0.06716 0.06998 0.09792 0.09982 0.10728 0.11066 0.11554 0.11926 0.12681 0.13016 0.13278 0.13844 0.14272 0.15979 0.16835 0.17338 0.17533 0.18751 0.19031 0.19454 0.19766 0.20234 0.20410 0.22265 0.22280 0.23024 0.23440 0.24036 0.24094 0.26475 0.26665 0.26878 0.27808 0.28899 0.29921 0.31468 0.32644 0.34096 0.34804 0.34812 0.36601 0.37365 0.38647 0.39444 0.40681 0.40934 0.44887 0.45601 0.45879 0.46518 0.47340 0.47971 0.48833 0.50320 0.50466 0.51949 0.52898 0.54490 0.55420 0.56474 0.56929 0.58656 0.67851 0.69193 0.70437 0.71549 0.71952 0.73748 0.78781 0.81264 0.82588 0.84462 0.87313 0.89774 0.94075 0.94196 0.96298 1.01160 1.04082 1.04227 1.04767 1.05531 1.06391 1.10696 1.12446 1.16394 1.17127 1.17557 1.19401 1.19772 1.22176 1.23713 1.24194 1.27246 1.34303 1.36438 1.37517 1.40317 1.46349 1.48468 1.50319 22.41360 22.53285 22.59307 22.59574 22.59627 22.65759 22.67707 22.67766 22.67904 22.69317 22.69411 22.70466 31.49771 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 N 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 -0.023668 0.428793 -0.105071 -0.102450 -0.105074 -0.528822 -0.527714 -0.528817 -0.449863 -0.451869 -0.449857 -0.534314 -0.173584 0.203160 0.200435 0.203162 0.196180 0.232330 0.200974 0.200977 0.232335 0.196176 0.200151 0.193894 0.201332 0.197359 0.200151 0.193893 0.249884 0.249917 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.023668 0.428793 0.098089 0.097985 0.098088 -0.100311 -0.125763 -0.100307 -0.055818 -0.053178 -0.055813 -0.034513 -0.173584 0.00000 -1.43767536e+00 9.20452081e-01 -2.04011962e-04 1.35163486e+02 -6.52820988e+00 1.14463204e+02 -7.40408048e-04 4.98515044e-04 1.06554108e+02 -0.0007 -0.0005 0.0002 15.6040 21.6242 28.1062 71.9169 104.5415 232.6569 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 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 71.7588 104.4506 232.6529 232.7919 307.1321 347.2816 348.1455 372.3564 372.8266 394.9222 395.3823 428.8077 434.3861 462.7829 616.7147 640.6989 642.5770 707.0473 767.5956 798.2588 809.1875 866.9430 872.4545 874.5592 878.6945 892.0016 939.1284 953.7911 958.5258 979.2559 983.3382 984.7735 1050.5538 1050.8852 1052.3053 1097.3892 1104.7698 1106.4188 1107.7553 1112.9333 1123.3358 1164.7573 1183.1985 1202.8245 1245.1897 1280.4809 1286.8006 1291.8183 1302.0490 1304.4882 1308.0084 1315.8417 1316.5949 1324.9277 1344.5171 1345.1673 1357.6701 1362.0372 1362.9396 1434.5543 1451.1737 1454.1152 1462.5136 1465.9099 1466.5539 1485.0144 2190.4890 2947.8509 2954.9453 2959.2759 2961.5295 2962.2700 2964.8539 2971.3901 2994.6026 2995.7159 3005.5307 3006.7111 3015.2606 3017.0038 3021.9680 3024.9735 3027.8777 3028.2973 4.7393 6.6848 2.3324 3.4220 1.9799 2.4980 2.1539 3.9394 3.0700 4.6466 4.4988 1.6934 1.7789 2.0748 4.2996 3.7442 3.8240 4.1360 3.5815 2.6527 2.7809 1.9706 1.5552 1.5634 1.5477 3.8563 2.7653 1.9894 2.4540 2.2776 2.0594 2.5929 1.8094 1.7501 1.7660 1.7583 1.2785 1.3576 1.0394 1.0165 3.1424 1.1709 1.2294 1.0462 1.3691 1.8699 1.7915 1.8749 1.8187 2.1837 1.8153 1.4666 1.4976 1.3146 1.4522 1.4525 1.4599 1.6019 1.6157 1.0866 1.0826 1.0826 1.0907 1.0891 1.0960 1.0913 12.4392 1.0591 1.0604 1.0618 1.0631 1.0606 1.0610 1.0580 1.0843 1.0847 1.1026 1.0847 1.1020 1.1022 1.1024 1.1017 1.1020 1.1002 0.0144 0.0430 0.0744 0.1093 0.1100 0.1775 0.1538 0.3218 0.2514 0.4270 0.4144 0.1835 0.1978 0.2618 0.9635 0.9056 0.9303 1.2182 1.2433 0.9959 1.0728 0.8726 0.6975 0.7045 0.7041 1.8078 1.4370 1.0663 1.3284 1.2868 1.1733 1.4815 1.1766 1.1387 1.1522 1.2476 0.9194 0.9792 0.7515 0.7418 2.3363 0.9359 1.0141 0.8918 1.2507 1.8064 1.7478 1.8435 1.8166 2.1894 1.8298 1.4961 1.5295 1.3596 1.5468 1.5486 1.5855 1.7509 1.7683 1.3175 1.3433 1.3487 1.3745 1.3789 1.3889 1.4179 35.1662 5.4225 5.4555 5.4787 5.4935 5.4832 5.4951 5.5037 5.7288 5.7355 5.8682 5.7777 5.9032 5.9108 5.9314 5.9395 5.9528 5.9447 4.9356 4.3039 1.1111 0.2621 0.0018 0.0628 0.2704 0.6228 0.1629 0.1209 0.1585 0.0623 0.1444 0.1655 4.1978 0.0442 0.0431 0.1730 0.3249 0.9783 1.8055 1.1295 0.0000 0.0252 0.1023 0.0821 0.1972 3.1613 0.8480 4.4224 1.6500 3.8206 0.0337 0.0697 0.0439 6.4240 3.5825 4.1192 0.5751 0.0025 0.1748 0.0134 0.6572 0.7706 1.3628 0.0386 0.5653 0.0156 0.0007 11.7674 0.5235 2.6348 1.5474 0.0061 3.1743 2.6530 6.9450 0.2171 0.0948 8.9154 2.5709 0.7930 19.0765 17.6043 18.4380 0.4595 13.6173 27.9753 27.2969 47.8451 22.6586 32.7513 28.4628 25.5782 134.7476 145.3778 21.7144 34.8300 0.4018 5.7549 27.9565 61.8278 99.1262 27.7664 7 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 0.00 0.00 0.38 0.00 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