Gaussian 09 GINC-KIMIK2025 CBGUSER 000223398 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 218.1885999999999 0 1 AuxInfo=1/0/N:5,2,18,10,16,17,8,9,11,14,15,13,6,7,4,12,3,1/E:(5,6)(7,8)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.2,13.3,14.3,16.3,17.3/rA:35NCC3CCC3C3C3C3C3C2C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s3;s6;s7;s8s9;s4;;s11s12;s12;s12;s14;s15;s16s17;s2;s2;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13284.inp" -scrdir="/scratch/" chk=000223398.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223398 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 14 14 15 15 16 16 17 17 18 2 3 4 5 19 20 6 7 11 21 22 23 24 25 8 26 9 27 10 28 10 29 30 13 13 14 15 16 31 17 32 18 33 18 34 35 1.4972 1.4265 1.4885 1.5289 1.1129 1.1132 1.4116 1.4159 1.4482 1.1215 1.1217 1.0963 1.098 1.0948 1.3954 1.0865 1.3926 1.087 1.3971 1.0898 1.3993 1.0897 1.0855 1.2081 1.4184 1.4077 1.4074 1.3962 1.0894 1.3964 1.0886 1.399 1.0892 1.3989 1.0891 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 5 5 19 1 1 6 1 1 1 11 11 21 2 2 2 23 23 24 3 3 8 3 3 9 6 6 10 7 7 10 8 8 9 13 13 14 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 4 5 19 20 19 20 20 6 7 7 11 21 22 21 22 22 23 24 25 24 25 25 8 26 26 9 27 27 10 28 28 10 29 29 9 30 30 14 15 15 16 31 31 17 32 32 18 33 33 18 34 34 17 35 35 117.5248 113.4204 118.589 109.3649 110.8568 110.6632 110.1339 110.1651 105.6106 122.2617 118.4923 119.0455 114.7628 108.4957 107.3132 110.2636 109.9495 105.62 111.6742 111.3648 111.1275 106.4943 107.9574 108.0099 119.9631 120.9582 119.0751 120.0108 120.3147 119.6592 120.883 119.3361 119.7799 120.8097 119.4848 119.7051 119.2849 120.4081 120.3069 119.8925 120.1607 119.9467 119.7446 119.8235 120.4319 119.744 119.8844 120.3716 120.265 119.792 119.9429 120.2664 119.8031 119.9305 120.0332 119.9802 119.9865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 A60 A61 4 11 4 11 11 13 11 13 13 12 13 12 8 28 8 28 -1 -1 -2 -2 179.7821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8146 180.3551 179.8872 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 3 3 3 4 4 4 2 2 4 4 2 2 2 3 3 3 1 1 1 19 19 19 20 20 20 1 1 7 7 1 1 6 6 1 1 21 21 22 22 3 3 26 26 3 3 27 27 6 6 28 28 7 7 29 29 13 13 15 15 13 13 14 14 12 12 31 31 12 12 32 32 14 14 33 33 15 15 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 19 20 5 19 20 6 7 6 7 11 21 22 11 21 22 23 24 25 23 24 25 23 24 25 8 26 8 26 9 27 9 27 14 15 14 15 14 15 10 28 10 28 10 29 10 29 9 30 9 30 8 30 8 30 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 35 -115.5735 6.051 122.8881 99.9601 -138.4154 -21.5783 -143.8474 41.3495 -1.2455 -176.0486 69.871 -166.3158 -52.6333 -74.1873 49.6259 163.3084 -62.3593 56.5572 177.027 175.5811 -65.5024 54.9674 59.4795 178.396 -61.1342 -174.1285 6.5731 0.6469 -178.6515 174.6119 -3.9611 -0.3618 -178.9347 32.5237 -147.5286 -90.2188 89.7289 153.5622 -26.4901 -0.5827 179.7771 178.7289 -0.9113 0.0046 -179.7628 178.5869 -1.1804 0.2202 -179.8188 179.8588 -0.1802 0.0706 -179.8904 179.8375 -0.1235 -179.9577 0.0804 0.0415 -179.9204 179.9962 -0.0413 -0.0031 179.9594 -0.0435 179.9916 179.9181 -0.0468 -0.0336 179.9668 -179.9959 0.0045 0.007 -179.9737 179.9719 -0.0089 0.0318 -179.9874 -179.9686 0.0122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 8900 LenP2D= 28747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.91D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00246 0.00374 0.00512 0.00621 0.01168 0.01689 0.01786 0.01974 0.02007 0.02055 0.02056 0.02070 0.02086 0.02100 0.02102 0.02112 0.02112 0.02121 0.02123 0.02130 0.02141 0.02148 0.02278 0.03361 0.03631 0.04106 0.04295 0.04682 0.05287 0.05553 0.05570 0.06656 0.07941 0.09421 0.10690 0.12979 0.13553 0.14812 0.15910 0.15979 0.15999 0.16000 0.16000 0.16000 0.16003 0.16003 0.16009 0.16053 0.16091 0.16285 0.20833 0.21878 0.21972 0.22002 0.22014 0.22546 0.23171 0.23482 0.24727 0.25908 0.26194 0.29351 0.30955 0.31410 0.31731 0.32247 0.32337 0.32747 0.33978 0.34122 0.34349 0.34417 0.34835 0.34856 0.34899 0.34913 0.34943 0.34986 0.35094 0.35266 0.35457 0.36648 0.38147 0.40544 0.41184 0.41563 0.41578 0.42323 0.42986 0.44794 0.45048 0.45646 0.45897 0.46038 0.46115 0.46493 0.50277 1.04657 RFO step: Lambda=-2.65812765D-07. 1 2 3 0.00226800 0.00000153 0.00000000 0.00000072 0.00000017 0.00000017 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 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 2.78928 2.66089 2.78299 2.92330 2.08881 2.09221 2.70338 2.70334 2.80427 2.09298 2.09241 2.08902 2.08620 2.09052 2.66415 2.06731 2.66326 2.06790 2.67160 2.07217 2.67253 2.07227 2.06894 2.33799 2.71507 2.69488 2.69388 2.66453 2.06956 2.66474 2.06977 2.67427 2.07058 2.67408 2.07064 2.07042 2.13062 2.03757 2.10794 1.98373 1.90400 1.88486 1.92414 1.91242 1.84951 2.11688 2.11241 2.05387 2.00207 1.90882 1.88643 1.91331 1.89881 1.84795 1.93527 1.93892 1.92987 1.88012 1.88497 1.89284 2.10783 2.10166 2.07301 2.10833 2.10098 2.07362 2.11453 2.07503 2.09351 2.11424 2.07553 2.09335 2.06746 2.10804 2.10768 2.09995 2.10868 2.07454 2.10097 2.07807 2.10414 2.10159 2.07946 2.10213 2.10070 2.08875 2.09373 2.10025 2.08944 2.09349 2.08830 2.09744 2.09744 3.13609 3.12182 3.16810 3.15277 -1.65020 0.50465 2.50727 1.61791 -2.51043 -0.50781 -2.87490 0.27488 0.13516 -2.99824 1.55326 -2.57241 -0.56830 -1.46357 0.69394 2.69806 -1.03849 1.05171 -3.12885 3.10086 -1.09212 1.01051 1.07184 -3.12114 -1.01852 -3.11973 0.06222 0.01394 -3.08730 3.12916 0.01223 -0.00454 -3.12147 0.61287 -2.52343 -1.53616 1.61072 2.72125 -0.41505 -0.01208 -3.13760 3.08981 -0.03571 -0.00703 -3.13688 3.11028 -0.01957 0.00034 -3.13763 3.12570 -0.01228 0.00917 -3.13604 3.13890 -0.00630 -3.14106 -0.00088 0.00217 -3.14084 -3.13999 0.00068 -0.00004 3.14063 -0.00262 3.13989 3.14041 -0.00027 -0.00165 3.14059 3.14088 -0.00007 0.00091 -3.14043 3.14159 0.00024 0.00122 -3.14062 -3.14102 0.00032 0.00003 -0.00015 -0.00006 0.00003 0.00004 -0.00002 -0.00007 0.00002 0.00005 0.00003 0.00003 -0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00013 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00009 0.00005 -0.00014 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00015 0.00013 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00006 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 -0.00007 0.00004 0.00010 -0.00003 -0.00002 0.00003 -0.00008 0.00007 0.00006 -0.00001 0.00000 -0.00003 -0.00003 0.00000 -0.00001 -0.00007 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00007 0.00000 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0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00023 0.00014 -0.00032 0.00004 0.00002 -0.00016 0.00004 0.00001 0.00005 -0.00033 0.00031 0.00002 -0.00012 -0.00010 0.00020 -0.00013 -0.00013 0.00032 0.00004 -0.00016 0.00012 0.00004 -0.00006 0.00002 -0.00002 -0.00004 0.00008 -0.00001 0.00008 -0.00008 0.00004 -0.00009 0.00006 0.00000 -0.00005 0.00005 -0.00002 0.00001 0.00001 -0.00008 0.00011 -0.00003 0.00000 -0.00004 0.00004 0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00009 0.00088 0.00018 -0.00048 0.00055 0.00064 0.00062 0.00019 0.00028 0.00026 -0.00118 -0.00095 -0.00077 -0.00054 -0.00111 -0.00144 -0.00100 -0.00151 -0.00184 -0.00140 0.00060 0.00057 0.00058 0.00053 0.00050 0.00050 0.00043 0.00040 0.00041 0.00003 -0.00042 -0.00019 -0.00064 0.00013 0.00022 0.00035 0.00045 0.00001 0.00015 0.00007 0.00021 -0.00003 0.00011 -0.00011 -0.00017 0.00033 0.00027 -0.00022 -0.00019 -0.00031 -0.00028 0.00025 0.00021 0.00031 0.00026 -0.00009 -0.00004 -0.00012 -0.00007 -0.00003 0.00002 -0.00005 0.00000 0.00003 -0.00003 0.00005 -0.00001 0.00002 0.00004 -0.00003 -0.00001 -0.00002 -0.00003 0.00004 0.00002 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00003 2.78924 2.66050 2.78279 2.92337 2.08887 2.09218 2.70330 2.70336 2.80448 2.09300 2.09246 2.08895 2.08616 2.09051 2.66416 2.06734 2.66326 2.06789 2.67158 2.07216 2.67253 2.07225 2.06890 2.33793 2.71501 2.69489 2.69387 2.66450 2.06954 2.66472 2.06975 2.67424 2.07057 2.67406 2.07063 2.07039 2.13085 2.03770 2.10762 1.98377 1.90401 1.88470 1.92417 1.91243 1.84956 2.11655 2.11272 2.05389 2.00195 1.90872 1.88663 1.91318 1.89868 1.84827 1.93531 1.93876 1.92999 1.88016 1.88491 1.89286 2.10781 2.10163 2.07308 2.10832 2.10106 2.07355 2.11457 2.07493 2.09357 2.11424 2.07549 2.09340 2.06744 2.10806 2.10769 2.09988 2.10879 2.07452 2.10098 2.07803 2.10417 2.10160 2.07943 2.10216 2.10072 2.08874 2.09373 2.10026 2.08943 2.09349 2.08829 2.09745 2.09744 3.13617 3.12270 3.16827 3.15229 -1.64964 0.50529 2.50789 1.61810 -2.51015 -0.50755 -2.87609 0.27393 0.13439 -2.99878 1.55215 -2.57385 -0.56930 -1.46508 0.69211 2.69665 -1.03789 1.05228 -3.12828 3.10139 -1.09162 1.01101 1.07227 -3.12074 -1.01811 -3.11970 0.06180 0.01375 -3.08794 3.12928 0.01245 -0.00418 -3.12102 0.61288 -2.52328 -1.53609 1.61094 2.72122 -0.41494 -0.01219 -3.13777 3.09014 -0.03544 -0.00725 -3.13707 3.10997 -0.01985 0.00059 -3.13743 3.12601 -0.01201 0.00908 -3.13608 3.13878 -0.00638 -3.14109 -0.00086 0.00212 -3.14084 -3.13997 0.00065 0.00001 3.14062 -0.00259 3.13993 3.14039 -0.00027 -0.00166 3.14056 3.14092 -0.00005 0.00092 -3.14045 3.14158 0.00021 0.00121 -3.14061 -3.14102 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000030 0.008832 0.002268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.143581e-07 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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 14 14 15 15 16 16 17 17 18 2 3 4 5 19 20 6 7 11 21 22 23 24 25 8 26 9 27 10 28 10 29 30 13 13 14 15 16 31 17 32 18 33 18 34 35 1.476 1.4081 1.4727 1.5469 1.1054 1.1072 1.4306 1.4305 1.484 1.1076 1.1073 1.1055 1.104 1.1063 1.4098 1.094 1.4093 1.0943 1.4137 1.0965 1.4142 1.0966 1.0948 1.2372 1.4368 1.4261 1.4255 1.41 1.0952 1.4101 1.0953 1.4152 1.0957 1.4151 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 3 1 1 1 5 5 19 1 1 6 1 1 1 11 11 21 2 2 2 23 23 24 3 3 8 3 3 9 6 6 10 7 7 10 8 8 9 13 13 14 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 4 5 19 20 19 20 20 6 7 7 11 21 22 21 22 22 23 24 25 24 25 25 8 26 26 9 27 27 10 28 28 10 29 29 9 30 30 14 15 15 16 31 31 17 32 32 18 33 33 18 34 34 17 35 35 122.0758 116.7439 120.7761 113.6593 109.091 107.9945 110.2449 109.5735 105.9692 121.2883 121.032 117.678 114.7102 109.3671 108.0843 109.6244 108.7939 105.8795 110.883 111.0918 110.5735 107.7227 108.0011 108.4516 120.7698 120.4163 118.7745 120.7982 120.3773 118.8098 121.1539 118.8904 119.9494 121.1373 118.9193 119.94 118.4568 120.7819 120.7609 120.3185 120.8187 118.8627 120.3769 119.0648 120.5582 120.4122 119.1443 120.4434 120.3613 119.6767 119.9619 120.3357 119.7161 119.9483 119.651 120.1744 120.1746 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 A59 A60 4 11 4 11 13 11 13 12 13 8 28 8 -1 -1 -2 179.6846 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 178.867 181.5185 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 3 3 3 4 4 4 2 2 4 4 2 2 2 3 3 3 1 1 1 19 19 19 20 20 20 1 1 7 7 1 1 6 6 1 1 21 21 22 22 3 3 26 26 3 3 27 27 6 6 28 28 7 7 29 29 13 13 15 15 13 13 14 14 12 12 31 31 12 12 32 32 14 14 33 33 15 15 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 19 20 5 19 20 6 7 6 7 11 21 22 11 21 22 23 24 25 23 24 25 23 24 25 8 26 8 26 9 27 9 27 14 15 14 15 14 15 10 28 10 28 10 29 10 29 9 30 9 30 8 30 8 30 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 -94.5493 28.9145 143.656 92.6994 -143.8368 -29.0953 -164.7197 15.7494 7.7443 -171.7866 88.995 -147.3884 -32.5611 -83.8566 39.76 154.5873 -59.5013 60.2584 -179.27 177.6664 -62.5739 57.8978 61.4119 -178.8284 -58.3567 -178.7473 3.5649 0.7988 -176.889 179.2874 0.7005 -0.2599 -178.8468 35.1148 -144.582 -88.0156 92.2876 155.916 -23.7809 -0.6919 -179.7713 177.0332 -2.0461 -0.4029 -179.7302 178.2057 -1.1215 0.0197 -179.7732 179.0894 -0.7035 0.5254 -179.6817 179.8459 -0.3612 -179.9695 -0.0506 0.1241 -179.957 -179.9084 0.039 -0.0024 179.945 -0.1499 179.9024 179.9324 -0.0153 -0.0943 179.9426 179.959 -0.0041 0.0524 -179.9335 179.9999 0.014 0.0697 -179.9444 -179.9673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:5,2,18,10,16,17,8,9,11,14,15,13,6,7,4,12,3,1/E:(5,6)(7,8)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.2,13.3,14.3,16.3,17.3/rA:35NCC3CCC3C3C3C3C3C2C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s3;s6;s7;s8s9;s4;;s11s12;s12;s12;s14;s15;s16s17;s2;s2;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.497213 0.000000 1.426480 2.500097 0.000000 1.488499 2.495776 2.506508 0.000000 2.469224 1.528861 3.514193 3.371302 0.000000 2.485405 3.741000 1.411620 2.894613 4.839801 0.000000 2.442673 2.938759 1.415905 3.797604 3.654603 2.436849 0.000000 3.748901 4.886210 2.430486 4.287049 5.929374 1.395369 2.796139 0.000000 3.719798 4.306573 2.432421 4.934676 5.017397 2.797946 1.392629 2.413048 0.000000 4.240376 5.125681 2.817647 5.143604 6.015434 2.429060 2.427730 1.397128 1.399349 0.000000 2.473631 3.100097 3.180606 1.448224 4.294937 3.249732 4.493085 4.569556 5.512402 5.556156 0.000000 4.883779 5.136563 5.261468 4.074661 6.476206 5.013726 6.419839 5.999977 7.201675 7.029474 2.626461 0.000000 3.544176 3.950369 4.060523 2.656307 5.246796 3.944987 5.305690 5.112509 6.209828 6.140209 1.208099 1.418366 0.000000 5.439451 5.660796 5.497402 4.926438 7.120732 5.131768 6.485818 5.854555 7.056337 6.784728 3.544003 1.407663 2.446093 0.000000 5.939689 6.114048 6.496633 4.937376 7.310793 6.276171 7.698886 7.311004 8.548340 8.387542 3.549433 1.407397 2.449168 2.437259 0.000000 6.825580 6.966999 6.865808 6.288701 8.412555 6.454566 7.799350 7.063659 8.294604 7.967366 4.877898 2.425116 3.720719 1.396227 2.802955 0.000000 7.228538 7.338348 7.684956 6.297360 8.573528 7.392077 8.828539 8.304267 9.589245 9.362697 4.881944 2.425026 3.722836 2.802893 1.396398 2.423498 0.000000 7.611198 7.710545 7.845934 6.874398 9.065746 7.470827 8.874880 8.199230 9.479871 9.180227 5.426215 2.799762 4.218126 2.423987 2.424059 1.399026 1.398920 0.000000 2.160264 1.112920 2.565431 3.353780 2.178846 3.829376 2.570304 4.752308 3.818272 4.759861 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2.446726 0.000000 7.698840 8.173598 8.098853 7.003222 9.593757 7.762851 9.159172 8.547071 9.816745 9.555201 5.520122 2.846464 4.283209 2.451114 2.450807 1.415163 1.415063 0.000000 2.113690 1.105352 2.648880 3.360095 2.190481 3.993286 2.636822 4.953947 3.948561 4.957207 3.944427 5.816364 4.720251 6.172446 6.881450 7.447953 8.044402 8.298711 0.000000 2.100976 1.107150 3.337609 2.563676 2.183202 4.466538 3.948420 5.722135 5.328532 6.100828 3.020033 4.954570 3.805079 5.674280 5.763598 6.937064 7.011207 7.529509 1.766626 0.000000 2.115968 3.379431 2.677299 1.107559 4.027707 2.659833 4.032510 3.975183 4.993917 4.990921 2.129038 4.658736 3.271929 5.474245 5.539433 6.841744 6.893660 7.461788 4.204066 3.611347 0.000000 2.099333 2.580726 3.362684 1.107255 3.095678 3.948129 4.522692 5.340869 5.776376 6.136235 2.118218 4.643850 3.253266 5.680610 5.301790 7.006854 6.704875 7.452269 3.615925 2.402761 1.767427 0.000000 2.809787 2.198689 3.876222 3.213128 1.105463 5.034868 4.281725 6.197008 5.610086 6.459872 4.453986 6.926679 5.573084 7.793901 7.645624 9.132138 9.007128 9.680443 3.111484 2.543378 3.719365 2.622734 0.000000 2.818000 2.200208 3.293412 3.882763 1.103971 4.613750 3.097358 5.485685 4.303487 5.378530 5.135778 7.581581 6.246367 8.177160 8.536605 9.540796 9.850304 10.306824 2.562416 3.107648 4.297146 3.772020 1.784322 0.000000 3.477289 2.195352 4.376095 4.317066 1.106256 5.751983 4.333927 6.788328 5.647855 6.765147 5.294580 7.462464 6.248780 8.151498 8.239400 9.424457 9.501486 10.042731 2.525969 2.519457 5.049918 3.915119 1.789330 1.793218 0.000000 2.728918 4.173787 2.197261 2.572939 5.174201 1.093972 3.449418 2.160819 3.910080 3.437656 2.778273 4.550099 3.465845 4.807986 5.760055 6.139225 6.907306 7.075234 4.525449 4.597505 2.150377 3.639469 5.263437 5.198403 6.182327 0.000000 2.722526 2.622404 2.197083 4.183055 2.968668 3.449905 1.094286 3.910678 2.161039 3.438448 5.064311 7.127816 5.966629 7.301736 8.352007 8.618178 9.522044 9.646150 2.134977 3.669133 4.570240 4.673032 3.864776 2.435200 3.547457 4.372180 0.000000 4.635783 5.944222 3.453912 4.939697 6.822630 2.164196 3.913345 1.096546 3.428507 2.179211 5.165730 6.449839 5.651470 6.247199 7.746373 7.385642 8.685766 8.533462 5.967159 6.602399 4.453243 5.986867 7.102529 6.507741 7.806296 2.466424 5.007207 0.000000 4.632792 4.982110 3.454022 5.936480 5.371200 3.913752 2.164133 3.428458 1.096599 2.179600 6.659617 8.427925 7.421296 8.270901 9.789467 9.491868 10.836677 10.709744 4.432690 5.987643 6.010870 6.669120 6.164976 4.649465 5.964136 5.006622 2.467038 4.342701 0.000000 5.375972 6.286636 3.967994 6.259028 6.939864 3.452292 3.451950 2.186688 2.186912 1.094834 6.740813 8.194527 7.340742 7.869603 9.582253 8.998861 10.524256 10.269749 5.967541 7.176723 6.000932 7.213517 7.499551 6.336895 7.762100 4.338939 4.339571 2.521531 2.521533 0.000000 5.042349 5.723267 5.042231 4.798836 7.241025 4.653613 5.955629 5.289635 6.449397 6.171018 3.556463 2.179556 2.698262 1.095162 3.444944 2.181211 3.923075 3.446326 5.658209 5.463041 5.231980 5.617334 7.551358 7.704814 7.835835 4.222031 6.562355 5.401096 7.324718 6.875036 0.000000 6.000146 6.415606 6.864615 4.888885 7.523485 6.780551 8.137884 7.962517 9.133968 9.077090 3.604674 2.180046 2.709261 3.445683 1.095277 3.922657 2.180181 3.445428 6.958258 5.627723 5.353699 4.920229 7.279813 8.368069 7.998490 5.970758 8.496374 8.143768 10.110392 10.009532 4.345991 0.000000 7.498837 8.047893 7.546171 7.144665 9.573072 7.105436 8.395302 7.594165 8.796045 8.440536 5.764197 3.451184 4.653092 2.172215 3.923099 1.095702 3.440461 2.179922 7.931004 7.627862 7.572809 7.843328 9.866312 10.116416 10.060468 6.612725 8.961243 7.531292 9.599523 9.003407 2.509309 5.018356 0.000000 8.173663 8.554862 8.867923 7.204824 9.789073 8.648267 10.061846 9.647539 10.918135 10.749159 5.793518 3.451384 4.659072 3.923674 2.172764 3.440415 1.095735 2.179713 8.906387 7.747705 7.656100 7.359639 9.660277 10.630665 10.188741 7.844259 10.461363 9.687273 11.862796 11.574671 5.018807 2.508250 4.347040 0.000000 8.777091 9.225105 9.146994 8.098741 10.652628 8.784118 10.173156 9.504011 10.784442 10.492525 6.615717 3.942082 5.378826 3.443345 3.443148 2.182134 2.182046 1.095618 9.309845 8.566495 8.548362 8.539956 10.753230 11.371594 11.070674 8.104158 10.659541 9.442247 11.654413 11.159541 4.351913 4.350864 2.513078 2.512772 0.000000 0.6922274 0.1825670 0.1558547 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= 205 206 207 207 207 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 8799 LenP2D= 28291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.19D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 205 206 206 206 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -711.406416582465 -711.511479390191 -0.105062807727 -711.653150442496 -0.141671052304 -711.291034785214 0.362115657281 -711.654460477206 -0.363425691991 -711.698202321662 -0.043741844456 -711.698457057060 -0.000254735398 -711.698487322405 -0.000030265345 -711.698228282881 0.000259039524 -711.698224462147 0.000003820733 -711.698229407293 -0.000004945146 -711.698229442635 -0.000000035342 -711.698229477913 -0.000000035278 -711.698229481367 -0.000000003454 -711.698229481454 -0.000000000087 -711.698229481499 -0.000000000045 -711.698229481508 -0.000000000010 -711.698229482 17 7.085241336912e+02 -3.933375839299e+03 1.372529867098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.81821192e-01 4.51308228e-01 -2.08805262e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014285445 -0.006259089 -0.008683779 0.003963240 0.000380317 0.000899309 -0.000205140 0.018230772 0.003836144 0.022477569 0.009043762 0.012557106 0.003199448 0.003341821 -0.002848103 -0.004203764 0.003464719 0.004140429 -0.000580903 0.002787265 -0.002894108 -0.003319159 -0.007839931 0.005683680 0.006933097 -0.002663109 -0.007646064 0.003716243 -0.009970625 0.000535026 0.031935706 0.011510210 0.012151382 0.006945068 0.002007051 0.001530848 -0.037314909 -0.011141958 -0.011182999 0.002884059 -0.006857990 -0.003591554 -0.003687404 0.005923610 0.003070261 0.000279283 -0.008767290 -0.005278727 -0.007098822 0.006526479 0.003247615 -0.010464337 -0.003393915 -0.003218791 -0.001038078 0.000809128 0.006275754 0.001671841 -0.002385161 0.003111286 -0.000987914 0.003718631 -0.007610399 -0.000167010 -0.008152384 -0.001033851 -0.002727016 0.003533309 0.004216985 0.003179036 -0.003145264 0.000048750 -0.000121316 0.004897052 -0.006656660 -0.003767157 0.001226330 0.002286312 0.002685824 0.003718926 -0.001982232 -0.002113108 -0.003030781 0.002499754 0.003647236 -0.000663544 -0.002675151 0.002534707 -0.006167234 0.000128476 0.003489506 -0.001335814 -0.000418894 0.001403013 0.003414742 0.002181097 -0.000601594 -0.003732596 -0.002325254 -0.003729019 0.002426154 0.001041149 -0.004532780 -0.001453595 -0.001394799 0.037314909 0.007476096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.707841298609 -711.707874296056 -0.000032997447 -711.707873955871 0.000000340184 -711.707874438672 -0.000000482800 -711.707874453901 -0.000000015229 -711.707874457816 -0.000000003915 -711.707874458319 -0.000000000503 -711.707874458340 -0.000000000021 -711.707874458357 -0.000000000017 -711.707874458 9 7.078037751219e+02 -3.894984751846e+03 1.353721756240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.016204 -9.960505 -9.939546 -9.934988 -9.933905 -9.912910 -9.912042 -9.911994 -9.911716 -9.911367 -9.911319 -9.909777 -9.894486 -9.893939 -9.890452 -9.890325 -9.889184 -9.884897 -0.866314 -0.784450 -0.756802 -0.718574 -0.699317 -0.685036 -0.679899 -0.661446 -0.649724 -0.619208 -0.571085 -0.560659 -0.550144 -0.534284 -0.514033 -0.488049 -0.476849 -0.443945 -0.438953 -0.426131 -0.422085 -0.409202 -0.403778 -0.389685 -0.384280 -0.378172 -0.377646 -0.366731 -0.359677 -0.352469 -0.338716 -0.333154 -0.318708 -0.317524 -0.308962 -0.308437 -0.302853 -0.287184 -0.271963 -0.249052 -0.235026 -0.231621 -0.213078 -0.205592 -0.159819 -0.062103 -0.041800 -0.025473 -0.010137 0.005014 0.040069 0.070023 0.089576 0.095965 0.103429 0.106074 0.108834 0.116692 0.120492 0.126745 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15909 0.83118 0.80668 0.71969 1.08889 0.98636 1.01768 0.28523 0.10487 0.14802 1.17432 0.81428 0.73329 0.64103 0.92207 0.86816 0.84330 0.13876 0.12105 0.13385 1.17442 0.81413 0.76843 0.30140 0.86255 0.82987 0.87169 -0.02269 -0.08074 0.03045 1.17425 0.81425 0.73023 0.69036 0.82307 0.95010 0.89283 0.07568 0.23013 0.16914 1.17426 0.81436 0.72700 0.67831 0.88987 0.89611 0.91778 0.16860 0.18195 0.21356 1.17432 0.81413 0.74727 0.52790 0.88323 0.89282 0.85814 0.19398 0.05419 0.22292 1.17432 0.81414 0.74654 0.52708 0.85524 0.91722 0.86185 0.15490 0.10386 0.21675 1.17443 0.81412 0.75506 0.52979 0.85243 0.90602 0.84133 0.09345 0.09244 0.17105 1.17443 0.81412 0.75491 0.52962 0.86109 0.89721 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0.51578 0.25573 0.51570 0.25402 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.147698 -0.390121 0.450487 -0.550045 -0.661817 -0.368895 -0.371891 -0.230132 -0.233579 -0.271176 0.129618 0.331944 -0.163202 -0.389583 -0.392309 -0.219762 -0.221250 -0.244776 0.227338 0.231938 0.260262 0.246865 0.213845 0.235049 0.214063 0.242700 0.225566 0.218252 0.217212 0.224299 0.252953 0.245257 0.229822 0.228485 0.230282 0.00000 -3.43755491e-01 6.93144784e-01 -1.66971820e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8737 1.7618 -0.4244 2.0118 -97.8228 -97.0217 -106.3341 4.2791 -3.1020 1.7307 2.5701 3.3712 -5.9413 4.2791 -3.1020 1.7307 -118.4798 -16.2161 -6.9041 -4.5754 -2.3504 -41.2963 3.1662 -2.6553 1.3178 -17.2365 -6692.4650 -1724.0303 -500.5232 78.2436 -121.7661 94.4723 31.9421 -52.5578 37.8164 -1402.9569 -1346.3036 -365.0189 102.4499 -1.9456 66.7382 0 -711.7078745 6.615E-9 3.288E-5 1.9107718,2.5064073,-4.4171791,3.1814054,-2.3062589,1.2867124 C01[X(C17H17N1)] -0.3437555 0.6931448 -0.1669718 @ -0.000024535 -0.000097344 0.000049910 -0.000005972 -0.000008960 0.000006376 -0.000058535 0.000081618 -0.000005609 0.000106935 -0.000009747 -0.000019438 0.000004739 0.000044246 0.000003806 -0.000023604 0.000051130 -0.000014929 0.000021636 -0.000014494 -0.000007194 0.000030032 -0.000005119 -0.000016181 0.000007755 -0.000008787 0.000011181 0.000000062 -0.000002338 0.000015439 -0.000175405 -0.000045141 -0.000043755 -0.000005926 0.000069899 0.000034325 0.000114131 -0.000030471 -0.000003334 0.000010331 -0.000014642 -0.000008370 -0.000003778 -0.000005641 -0.000012358 -0.000006548 0.000017185 0.000009632 0.000000465 -0.000011485 -0.000009524 0.000007541 -0.000000543 0.000003034 0.000002650 -0.000015468 -0.000042670 0.000015885 -0.000012923 0.000010014 -0.000005238 -0.000053326 0.000009706 -0.000011331 0.000034039 -0.000004889 0.000014532 -0.000017588 -0.000033958 -0.000023097 0.000004571 -0.000008165 0.000011347 0.000001038 0.000016091 0.000003745 0.000036405 0.000022599 0.000005552 -0.000027680 0.000019722 0.000000635 0.000018680 0.000008699 -0.000012071 0.000001083 0.000008300 -0.000014787 0.000018066 0.000002031 -0.000009593 0.000009408 0.000006707 -0.000000461 -0.000012696 -0.000011686 0.000000035 0.000005812 0.000008223 0.000006623 -0.000005172 -0.000006970 0.000016250 0.000006388 0.000003234 218.1885999999999 AuxInfo=1/0/N:5,2,18,10,16,17,8,9,11,14,15,13,6,7,4,12,3,1/E:(5,6)(7,8)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.2,13.3,14.3,16.3,17.3/rA:35NCC3CCC3C3C3C3C3C2C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s3;s6;s7;s8s9;s4;;s11s12;s12;s12;s14;s15;s16s17;s2;s2;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000223398 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.1885999999999 0 1 AuxInfo=1/0/N:5,2,18,10,16,17,8,9,11,14,15,13,6,7,4,12,3,1/E:(5,6)(7,8)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.2,13.3,14.3,16.3,17.3/rA:35NCC3CCC3C3C3C3C3C2C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s3;s6;s7;s8s9;s4;;s11s12;s12;s12;s14;s15;s16s17;s2;s2;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8950.inp" -scrdir="/scratch/" chk=000223398-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 000223398 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000175 0.000049 0.105226 0.029242 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.695556e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1121.7513437438 214 500 214 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:5,2,18,10,16,17,8,9,11,14,15,13,6,7,4,12,3,1/E:(5,6)(7,8)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.2,13.3,14.3,16.3,17.3/rA:35NCC3CCC3C3C3C3C3C2C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s3;s6;s7;s8s9;s4;;s11s12;s12;s12;s14;s15;s16s17;s2;s2;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.476021 0.000000 1.408084 2.523634 0.000000 1.472694 2.510744 2.504728 0.000000 2.530660 1.546941 3.433787 3.395256 0.000000 2.474172 3.823892 1.430569 2.909766 4.762951 0.000000 2.471034 2.949071 1.430547 3.818197 3.564494 2.448305 0.000000 3.760592 4.983907 2.469344 4.316726 5.832174 1.409807 2.816904 0.000000 3.758388 4.353120 2.469264 4.970136 4.912043 2.817220 1.409336 2.429850 0.000000 4.281155 5.218071 2.873162 5.191515 5.914737 2.459364 2.459183 1.413749 1.414243 0.000000 2.489595 3.330890 3.293593 1.483956 4.530991 3.378846 4.623838 4.713290 5.663664 5.722342 0.000000 4.933315 5.522326 5.463457 4.157258 6.896491 5.251585 6.646927 6.276610 7.469584 7.328186 2.673802 0.000000 3.584008 4.279526 4.234684 2.720959 5.591437 4.147332 5.500110 5.339361 6.435133 6.388572 1.237211 1.436754 0.000000 5.497610 6.111356 5.726955 5.010119 7.595557 5.385716 6.751534 6.159010 7.367883 7.122758 3.600749 1.426067 2.483251 0.000000 6.015670 6.487318 6.711642 5.058119 7.748209 6.537273 7.933897 7.611519 8.826564 8.703851 3.626752 1.425541 2.488988 2.455293 0.000000 6.895316 7.439465 7.108669 6.390922 8.929139 6.725510 8.080261 7.392960 8.627577 8.331653 4.952459 2.460778 3.773587 1.410009 2.827397 0.000000 7.314109 7.751146 7.921029 6.428715 9.059805 7.675411 9.088532 8.636105 9.898489 9.713424 4.971576 2.460850 3.777639 2.827939 1.410119 2.446726 0.000000 7.698840 8.173598 8.098853 7.003223 9.593757 7.762851 9.159172 8.547071 9.816746 9.555201 5.520121 2.846464 4.283209 2.451114 2.450808 1.415163 1.415062 0.000000 2.113689 1.105352 2.648880 3.360095 2.190480 3.993286 2.636822 4.953947 3.948562 4.957208 3.944427 5.816364 4.720251 6.172446 6.881450 7.447953 8.044402 8.298711 0.000000 2.100976 1.107151 3.337608 2.563675 2.183201 4.466538 3.948420 5.722135 5.328533 6.100828 3.020033 4.954570 3.805079 5.674280 5.763597 6.937064 7.011207 7.529509 1.766625 0.000000 2.115968 3.379430 2.677299 1.107558 4.027706 2.659833 4.032510 3.975182 4.993918 4.990921 2.129038 4.658735 3.271928 5.474245 5.539433 6.841744 6.893660 7.461788 4.204066 3.611347 0.000000 2.099334 2.580726 3.362684 1.107255 3.095678 3.948130 4.522692 5.340870 5.776377 6.136235 2.118218 4.643850 3.253266 5.680610 5.301790 7.006854 6.704875 7.452269 3.615925 2.402762 1.767426 0.000000 2.809787 2.198688 3.876221 3.213128 1.105462 5.034868 4.281725 6.197008 5.610086 6.459872 4.453986 6.926679 5.573084 7.793901 7.645623 9.132138 9.007128 9.680442 3.111484 2.543378 3.719365 2.622734 0.000000 2.817999 2.200207 3.293412 3.882763 1.103971 4.613750 3.097359 5.485686 4.303488 5.378531 5.135778 7.581580 6.246366 8.177160 8.536604 9.540795 9.850304 10.306824 2.562416 3.107647 4.297146 3.772020 1.784321 0.000000 3.477289 2.195352 4.376095 4.317066 1.106256 5.751983 4.333927 6.788328 5.647855 6.765147 5.294581 7.462465 6.248780 8.151499 8.239400 9.424457 9.501487 10.042731 2.525969 2.519457 5.049917 3.915119 1.789330 1.793217 0.000000 2.728918 4.173787 2.197261 2.572939 5.174200 1.093972 3.449418 2.160819 3.910081 3.437656 2.778272 4.550099 3.465844 4.807985 5.760055 6.139224 6.907306 7.075234 4.525449 4.597505 2.150377 3.639469 5.263436 5.198403 6.182327 0.000000 2.722526 2.622404 2.197083 4.183055 2.968668 3.449905 1.094285 3.910678 2.161038 3.438448 5.064311 7.127816 5.966629 7.301737 8.352008 8.618178 9.522045 9.646150 2.134978 3.669134 4.570240 4.673033 3.864776 2.435200 3.547457 4.372180 0.000000 4.635783 5.944222 3.453913 4.939697 6.822630 2.164196 3.913345 1.096546 3.428507 2.179211 5.165730 6.449839 5.651470 6.247199 7.746373 7.385642 8.685766 8.533462 5.967159 6.602399 4.453244 5.986867 7.102529 6.507742 7.806296 2.466424 5.007207 0.000000 4.632791 4.982109 3.454022 5.936479 5.371200 3.913752 2.164133 3.428458 1.096599 2.179600 6.659617 8.427925 7.421295 8.270900 9.789466 9.491867 10.836677 10.709744 4.432690 5.987643 6.010870 6.669121 6.164976 4.649466 5.964137 5.006622 2.467038 4.342700 0.000000 5.375972 6.286635 3.967994 6.259028 6.939864 3.452292 3.451950 2.186688 2.186912 1.094834 6.740813 8.194527 7.340742 7.869603 9.582253 8.998860 10.524257 10.269749 5.967541 7.176723 6.000932 7.213518 7.499551 6.336896 7.762100 4.338939 4.339571 2.521531 2.521533 0.000000 5.042350 5.723268 5.042231 4.798836 7.241024 4.653613 5.955629 5.289635 6.449398 6.171019 3.556462 2.179556 2.698262 1.095162 3.444944 2.181210 3.923075 3.446326 5.658209 5.463041 5.231979 5.617335 7.551358 7.704814 7.835836 4.222031 6.562356 5.401096 7.324719 6.875036 0.000000 6.000146 6.415606 6.864614 4.888884 7.523484 6.780550 8.137884 7.962516 9.133968 9.077090 3.604673 2.180045 2.709261 3.445683 1.095276 3.922657 2.180182 3.445428 6.958258 5.627723 5.353698 4.920229 7.279812 8.368069 7.998490 5.970758 8.496374 8.143767 10.110392 10.009531 4.345991 0.000000 7.498838 8.047894 7.546171 7.144666 9.573071 7.105436 8.395302 7.594166 8.796046 8.440537 5.764197 3.451184 4.653092 2.172215 3.923099 1.095702 3.440461 2.179922 7.931004 7.627862 7.572810 7.843328 9.866312 10.116416 10.060468 6.612726 8.961244 7.531292 9.599523 9.003407 2.509309 5.018356 0.000000 8.173664 8.554862 8.867922 7.204824 9.789073 8.648267 10.061846 9.647539 10.918136 10.749159 5.793517 3.451384 4.659072 3.923674 2.172765 3.440416 1.095735 2.179712 8.906387 7.747705 7.656100 7.359638 9.660277 10.630665 10.188742 7.844259 10.461363 9.687273 11.862795 11.574671 5.018806 2.508250 4.347040 0.000000 8.777092 9.225105 9.146995 8.098741 10.652627 8.784118 10.173156 9.504011 10.784443 10.492526 6.615717 3.942082 5.378826 3.443346 3.443149 2.182134 2.182046 1.095618 9.309845 8.566496 8.548363 8.539956 10.753230 11.371594 11.070675 8.104158 10.659542 9.442247 11.654414 11.159541 4.351913 4.350865 2.513078 2.512773 0.000000 C17H17N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:5,2,18,10,16,17,8,9,11,14,15,13,6,7,4,12,3,1/E:(5,6)(7,8)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.2,13.3,14.3,16.3,17.3/rA:35NCC3CCC3C3C3C3C3C2C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s3;s6;s7;s8s9;s4;;s11s12;s12;s12;s14;s15;s16s17;s2;s2;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6922275 0.1825670 0.1558547 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= 10153 NPrTT= 51789 LenC2= 8799 LenP2D= 28291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.19D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 205 206 206 206 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -711.432308687286 -711.524277158149 -0.091968470863 -711.648167344031 -0.123890185882 -711.138296101884 0.509871242147 -711.644214746494 -0.505918644610 -711.707501646599 -0.063286900105 -711.707785664619 -0.000284018020 -711.707825142863 -0.000039478244 -711.707827972138 -0.000002829275 -711.707837302172 -0.000009330034 -711.707837083349 0.000000218823 -711.707837558362 -0.000000475013 -711.707837638099 -0.000000079737 -711.707837699119 -0.000000061020 -711.707837700933 -0.000000001814 -711.707837700976 -0.000000000043 -711.707837701031 -0.000000000055 -711.707837701 17 7.078039475280e+02 -3.894984966529e+03 1.353721837556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605965. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.51D-15 1.00D-09 XBig12= 5.55D+02 1.47D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.51D-15 1.00D-09 XBig12= 1.64D+02 2.62D+00. 105 vectors produced by pass 2 Test12= 9.51D-15 1.00D-09 XBig12= 8.39D-01 7.64D-02. 105 vectors produced by pass 3 Test12= 9.51D-15 1.00D-09 XBig12= 4.10D-04 2.25D-03. 66 vectors produced by pass 4 Test12= 9.51D-15 1.00D-09 XBig12= 5.80D-08 3.51D-05. 8 vectors produced by pass 5 Test12= 9.51D-15 1.00D-09 XBig12= 4.95D-12 1.66D-07. 2 vectors produced by pass 6 Test12= 9.51D-15 1.00D-09 XBig12= 1.19D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 496 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.064 -5.265 198.747 -4.698 11.041 124.381 469.204 -4.206 382.019 -12.017 36.331 230.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2297.800S Sun Dec 3 13:43:01 2017 -14.01619 -9.96051 -9.93954 -9.93499 -9.93391 -9.91291 -9.91204 -9.91200 -9.91172 -9.91137 -9.91132 -9.90978 -9.89448 -9.89393 -9.89046 -9.89031 -9.88917 -9.88489 -0.86631 -0.78445 -0.75679 -0.71858 -0.69932 -0.68503 -0.67990 -0.66144 -0.64972 -0.61921 -0.57109 -0.56066 -0.55015 -0.53428 -0.51403 -0.48805 -0.47684 -0.44395 -0.43895 -0.42613 -0.42208 -0.40920 -0.40378 -0.38969 -0.38428 -0.37817 -0.37764 -0.36673 -0.35968 -0.35247 -0.33872 -0.33316 -0.31871 -0.31752 -0.30896 -0.30844 -0.30285 -0.28718 -0.27196 -0.24905 -0.23503 -0.23162 -0.21308 -0.20559 -0.15982 -0.06211 -0.04180 -0.02547 -0.01013 0.00501 0.04007 0.07002 0.08957 0.09596 0.10343 0.10608 0.10883 0.11669 0.12049 0.12674 0.12947 0.13241 0.13954 0.14514 0.14757 0.15023 0.15458 0.15979 0.16401 0.17175 0.17743 0.18655 0.19043 0.19791 0.20600 0.21280 0.22364 0.22765 0.23357 0.24336 0.25216 0.25631 0.25870 0.26520 0.27068 0.28028 0.29192 0.30054 0.30384 0.30476 0.31175 0.31871 0.32262 0.32725 0.32984 0.34612 0.35242 0.35689 0.35906 0.37208 0.37651 0.37959 0.38312 0.38717 0.38842 0.39215 0.39802 0.40498 0.40621 0.41210 0.42182 0.43081 0.43634 0.44379 0.44538 0.45046 0.45447 0.46770 0.47380 0.48801 0.49426 0.50260 0.51536 0.53767 0.55949 0.56925 0.58359 0.60009 0.60236 0.61575 0.62458 0.63291 0.64558 0.65264 0.66353 0.67454 0.68693 0.72832 0.72969 0.74964 0.79887 0.82101 0.88199 0.88636 0.90356 0.91229 0.91708 0.92035 0.92974 0.94007 0.94821 0.95731 0.96960 0.98981 1.00604 1.01947 1.04291 1.05893 1.07769 1.08374 1.09133 1.10328 1.10873 1.12545 1.14264 1.15013 1.16462 1.19101 1.22314 1.23151 1.25359 1.29631 1.32498 1.33408 1.45966 1.47364 1.50855 1.56089 22.27716 22.31742 22.44876 22.52131 22.54690 22.55844 22.56976 22.57520 22.60722 22.63663 22.64987 22.67349 22.67664 22.69870 22.76582 22.78833 22.85028 31.56454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.147614 -0.390261 0.450566 -0.550067 -0.661753 -0.368879 -0.371888 -0.230132 -0.233600 -0.271149 0.129541 0.331906 -0.163120 -0.389604 -0.392289 -0.219761 -0.221268 -0.244780 0.227363 0.231943 0.260268 0.246857 0.213842 0.235041 0.214062 0.242671 0.225539 0.218240 0.217215 0.224283 0.252964 0.245258 0.229824 0.228496 0.230286 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C C C C C C C C C C C C C -0.147614 0.069045 0.450566 -0.042942 0.001191 -0.126208 -0.146349 -0.011893 -0.016385 -0.046865 0.129541 0.331906 -0.163120 -0.136639 -0.147031 0.010063 0.007228 -0.014494 0.00000 -3.72164253e-01 6.88260552e-01 -1.20607570e-01 2.73063531e+02 -5.26510312e+00 1.98747119e+02 -4.69839390e+00 1.10410946e+01 1.24381445e+02 -13.1381 -7.4877 -1.8986 0.0008 0.0008 0.0009 11.5006 19.2122 29.5200 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9969 18.6607 29.4644 54.1672 74.7345 90.5579 97.6835 143.1450 193.6797 216.6479 226.0191 291.6750 307.9692 360.5302 376.5468 385.0684 402.0573 419.0450 445.9541 505.0470 508.5389 522.3389 538.4699 596.9732 614.1838 618.0709 692.4994 697.9918 709.2412 725.0129 753.4753 774.4032 788.9012 812.5827 855.0680 868.4321 875.6258 928.0403 946.7322 954.5343 973.2105 975.9221 977.5637 979.9682 986.5001 997.7249 1003.8571 1027.6292 1034.2560 1076.1035 1078.5991 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