Gaussian 09 GINC-KIMIK2076 CBGUSER 000016354 EM64L-G09RevD.01 21-Apr-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 222.1805999999999 0 1 AuxInfo=1/0/N:9,6,5,18,16,17,14,15,10,11,7,8,13,12,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:35NN2N2C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s4;s4;s5;s7;s8;s2s10s11;s3;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s6;s7;s8;s9;s9;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4396.inp" -scrdir="/scratch/" chk=000016354.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000016354 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 4 5 6 3 12 13 7 8 9 19 20 21 22 23 10 24 11 25 26 27 28 12 29 12 30 14 15 16 31 17 32 18 33 18 34 35 1.4106 1.4494 1.4493 1.2536 1.4054 1.3982 1.3949 1.3949 1.5147 1.0985 1.0951 1.0957 1.096 1.0955 1.3948 1.0855 1.3949 1.084 1.0944 1.0953 1.0945 1.3913 1.0867 1.3915 1.0868 1.395 1.395 1.3949 1.0869 1.395 1.0869 1.3948 1.086 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 2 1 1 7 1 1 1 9 9 19 1 1 1 21 21 22 4 4 10 4 4 11 5 5 5 26 26 27 7 7 12 8 8 12 2 2 10 3 3 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 6 12 13 7 8 8 9 19 20 19 20 20 21 22 23 22 23 23 10 24 24 11 25 25 26 27 28 27 28 28 12 29 29 12 30 30 10 11 11 14 15 15 16 31 31 17 32 32 18 33 33 18 34 34 17 35 35 120.4135 120.4231 119.1602 109.9904 110.0096 120.0089 119.9942 119.9969 111.4887 108.9362 113.497 107.3658 111.7823 103.2292 111.2549 111.4485 111.1907 106.3162 109.6547 106.7642 120.0065 122.7988 117.1946 119.9957 123.7635 116.2327 111.7783 111.0745 110.3098 107.6074 107.9554 107.9654 119.7485 119.5649 120.6866 119.7507 119.5804 120.6686 119.7817 119.7165 120.5017 119.9908 120.0171 119.9921 120.0033 120.548 119.4487 120.0004 120.5517 119.4479 120.0049 119.9986 119.9965 119.9985 120.0064 119.9951 120.0008 119.9977 120.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 12 3 3 2 2 1 1 8 8 1 1 7 7 1 1 1 19 19 19 20 20 20 4 4 24 24 4 4 25 25 7 7 29 29 8 8 30 30 3 3 15 15 3 3 14 14 13 13 31 31 13 13 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 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 12 12 13 13 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 8 7 8 9 19 20 9 19 20 21 22 23 21 22 23 13 10 11 14 15 10 24 10 24 11 25 11 25 26 27 28 26 27 28 26 27 28 12 29 12 29 12 30 12 30 2 11 2 11 2 10 2 10 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 35 179.355 -0.6556 0.0072 179.9966 88.3958 -153.2977 -38.9061 -92.2483 26.0582 140.4499 -59.9634 -178.4329 62.5755 120.6806 2.2112 -116.7804 179.9882 90.0066 -90.0045 89.9889 -89.9777 -179.9894 -0.1061 0.0212 179.9045 179.9945 -1.082 -0.0161 178.9074 -62.6294 57.5728 177.2483 178.1266 -61.6712 58.0043 65.5956 -174.2022 -54.5267 -0.0165 179.9137 -179.9062 0.024 0.0063 179.8222 -178.996 0.8199 179.9955 0.0067 0.0661 -179.9227 -179.9904 -0.0016 0.1958 -179.8154 -179.9651 0.0791 0.0015 -179.9543 179.9647 -0.0722 -0.0018 179.9613 0.0007 -179.9891 179.957 -0.0328 0.0 179.994 -179.9635 0.0305 -0.0025 -179.9959 179.9873 -0.0061 0.0022 179.9956 -179.9918 0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 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= 8528 LenP2D= 27482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.68D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00544 0.00575 0.00985 0.01072 0.01613 0.01718 0.01966 0.02083 0.02116 0.02128 0.02153 0.02155 0.02156 0.02157 0.02159 0.02160 0.02164 0.02180 0.02186 0.02203 0.02245 0.02353 0.02403 0.02460 0.04382 0.05584 0.05671 0.05726 0.07212 0.07512 0.08336 0.09852 0.13144 0.15002 0.15728 0.15918 0.15958 0.15996 0.16000 0.16001 0.16003 0.16013 0.16017 0.16024 0.16037 0.16098 0.16161 0.16264 0.21009 0.21479 0.22008 0.22033 0.22276 0.22840 0.23409 0.24880 0.25007 0.25260 0.26194 0.26732 0.28392 0.31093 0.33938 0.34015 0.34135 0.34187 0.34187 0.34304 0.34316 0.34518 0.34945 0.35124 0.35175 0.35198 0.35236 0.35268 0.35277 0.35398 0.35593 0.37051 0.38698 0.39153 0.40504 0.41406 0.42267 0.42865 0.43240 0.45755 0.46405 0.46494 0.46561 0.46696 0.46994 0.47401 0.47527 0.49069 0.53390 0.85644 RFO step: Lambda=-4.71848113D-07. 1 2 3 0.00218738 0.00000267 0.00000000 0.00000327 0.00000296 0.00000296 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 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 2.63761 2.79333 2.77980 2.48765 2.67813 2.70829 2.71138 2.72127 2.92315 2.08930 2.08855 2.09408 2.08161 2.09431 2.64810 2.06529 2.64009 2.06705 2.08599 2.08794 2.08970 2.68696 2.07004 2.69888 2.06857 2.68516 2.69371 2.66592 2.06982 2.65984 2.06799 2.67413 2.07071 2.68141 2.07182 2.07104 2.12689 2.09363 2.05852 2.00730 1.99266 2.10764 2.12414 2.05139 1.98391 1.88103 1.90632 1.91257 1.92413 1.85069 1.95316 1.90630 1.94806 1.88364 1.88593 1.88441 2.10750 2.10015 2.07550 2.11594 2.09822 2.06898 1.93743 1.93602 1.92786 1.88370 1.89030 1.88683 2.11845 2.10665 2.05807 2.10856 2.11037 2.06423 2.02627 2.19247 2.06444 2.01205 2.18338 2.08776 2.09986 2.06142 2.12190 2.08931 2.06886 2.12501 2.09463 2.09309 2.09547 2.10440 2.09050 2.08828 2.09040 2.09711 2.09567 -3.13694 0.00953 -0.09504 3.05142 1.46300 -2.69690 -0.69373 -1.58082 0.54246 2.54563 -0.98518 -3.06983 1.13094 2.06057 -0.02407 -2.10649 -3.13786 -3.13707 0.00949 -3.13286 0.01058 -3.12644 0.00666 0.01049 -3.13960 3.12297 -0.02802 -0.01391 3.11829 -1.03353 1.06070 -3.13064 -3.13918 -1.04495 1.04689 1.11347 -3.07549 -0.98364 -0.00161 3.13720 -3.13482 0.00399 0.00840 -3.14137 -3.12395 0.00946 -3.14128 -0.00427 0.00302 3.14003 3.13740 0.00088 0.00378 -3.13275 -3.14066 0.00098 -0.00080 3.14083 3.14003 -0.00130 0.00036 -3.14097 0.00078 -3.14124 -3.14085 0.00030 0.00011 3.14158 3.14143 -0.00028 -0.00031 3.14082 -3.14147 -0.00033 -0.00013 -3.14127 3.14158 0.00044 -0.00016 -0.00013 -0.00010 -0.00031 0.00001 0.00000 -0.00002 0.00004 0.00005 -0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00017 0.00000 -0.00010 -0.00001 -0.00009 -0.00006 0.00000 -0.00001 -0.00002 -0.00001 -0.00007 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00009 0.00005 0.00000 -0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00004 -0.00001 0.00005 -0.00007 0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00015 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00033 -0.00019 -0.00022 -0.00010 0.00015 -0.00017 0.00001 0.00019 0.00016 -0.00008 -0.00010 0.00002 -0.00004 -0.00007 0.00000 -0.00002 -0.00007 0.00002 -0.00009 -0.00004 -0.00008 -0.00036 -0.00002 -0.00022 -0.00005 -0.00014 -0.00006 -0.00002 -0.00001 -0.00007 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-0.00074 -0.00076 0.00000 -0.00016 0.00003 -0.00013 0.00000 -0.00007 -0.00003 -0.00010 -0.00003 0.00003 0.00014 0.00019 0.00003 0.00006 0.00010 0.00013 0.00002 0.00011 -0.00003 0.00006 -0.00002 -0.00011 -0.00006 -0.00015 -0.00014 -0.00012 -0.00005 -0.00032 -0.00001 0.00014 -0.00007 0.00001 0.00006 0.00002 -0.00006 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00010 0.00000 -0.00007 0.00002 -0.00006 -0.00009 0.00002 -0.00001 0.00002 -0.00001 -0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00004 -0.00012 0.00016 -0.00005 0.00031 -0.00015 0.00009 0.00006 -0.00001 0.00018 -0.00012 -0.00003 -0.00008 0.00006 -0.00002 0.00010 0.00011 -0.00004 -0.00013 -0.00003 -0.00001 -0.00004 0.00005 -0.00008 -0.00003 0.00011 0.00002 -0.00015 -0.00001 -0.00001 0.00011 0.00004 -0.00006 -0.00006 0.00012 0.00000 0.00000 -0.00001 0.00002 -0.00010 0.00008 -0.00005 -0.00001 0.00006 -0.00003 0.00002 0.00001 -0.00004 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 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0.00014 -0.00005 0.00030 0.00017 -0.00009 -0.00022 -0.00010 -0.00004 0.00010 0.00016 0.00000 0.00007 0.00013 0.00021 0.00001 0.00024 -0.00005 0.00018 0.00004 -0.00019 -0.00003 -0.00026 2.63714 2.79302 2.77954 2.48723 2.67827 2.70825 2.71133 2.72147 2.92337 2.08924 2.08839 2.09411 2.08156 2.09427 2.64812 2.06529 2.64002 2.06709 2.08590 2.08791 2.08961 2.68650 2.07003 2.69859 2.06854 2.68496 2.69357 2.66591 2.06980 2.65979 2.06796 2.67397 2.07068 2.68136 2.07180 2.07099 2.12705 2.09367 2.05824 2.00727 1.99304 2.10785 2.12414 2.05119 1.98376 1.88124 1.90634 1.91239 1.92417 1.85076 1.95318 1.90652 1.94819 1.88358 1.88571 1.88432 2.10759 2.10014 2.07542 2.11600 2.09789 2.06926 1.93743 1.93567 1.92786 1.88375 1.89055 1.88688 2.11838 2.10652 2.05828 2.10847 2.11024 2.06445 2.02619 2.19232 2.06466 2.01185 2.18358 2.08775 2.09992 2.06140 2.12187 2.08929 2.06895 2.12495 2.09460 2.09299 2.09559 2.10444 2.09047 2.08827 2.09036 2.09723 2.09559 -3.13695 0.00914 -0.09615 3.04995 1.46376 -2.69631 -0.69293 -1.57900 0.54412 2.54749 -0.98359 -3.06832 1.13234 2.06114 -0.02360 -2.10612 -3.13986 -3.13707 0.00954 -3.13429 0.00877 -3.12677 0.00572 0.01050 -3.14019 3.12341 -0.02746 -0.01382 3.11850 -1.03547 1.05859 -3.13290 -3.14116 -1.04710 1.04459 1.11148 -3.07764 -0.98595 -0.00189 3.13719 -3.13451 0.00457 0.00848 -3.14113 -3.12399 0.00959 -3.14079 -0.00383 0.00324 3.14021 3.13702 0.00054 0.00323 -3.13325 -3.14087 0.00057 -0.00066 3.14078 3.14033 -0.00113 0.00026 -3.14119 0.00068 -3.14129 -3.14075 0.00046 0.00011 -3.14153 3.14156 -0.00008 -0.00031 3.14106 -3.14152 -0.00015 -0.00009 -3.14146 3.14155 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000040 0.008008 0.002187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.945047e-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 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 4 5 6 3 12 13 7 8 9 19 20 21 22 23 10 24 11 25 26 27 28 12 29 12 30 14 15 16 31 17 32 18 33 18 34 35 1.3958 1.4782 1.471 1.3164 1.4172 1.4332 1.4348 1.44 1.5469 1.1056 1.1052 1.1081 1.1015 1.1083 1.4013 1.0929 1.3971 1.0938 1.1039 1.1049 1.1058 1.4219 1.0954 1.4282 1.0946 1.4209 1.4255 1.4107 1.0953 1.4075 1.0943 1.4151 1.0958 1.4189 1.0964 1.0959 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 5 3 2 1 1 7 1 1 1 9 9 19 1 1 1 21 21 22 4 4 10 4 4 11 5 5 5 26 26 27 7 7 12 8 8 12 2 2 10 3 3 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 6 12 13 7 8 8 9 19 20 19 20 20 21 22 23 22 23 23 10 24 24 11 25 25 26 27 28 27 28 28 12 29 29 12 30 30 10 11 11 14 15 15 16 31 31 17 32 32 18 33 33 18 34 34 17 35 35 121.862 119.9561 117.9446 115.0096 114.171 120.7587 121.7045 117.5362 113.6694 107.7753 109.2244 109.5821 110.2446 106.0365 111.9077 109.2229 111.6158 107.9246 108.056 107.9688 120.7511 120.3299 118.9173 121.2347 120.2191 118.5441 111.0068 110.9257 110.458 107.928 108.3059 108.1074 121.3784 120.7024 117.919 120.8117 120.9151 118.2715 116.0964 125.6195 118.2834 115.2818 125.0983 119.6199 120.3133 118.1108 121.5759 119.7088 118.537 121.7542 120.0133 119.9252 120.0615 120.5735 119.777 119.6494 119.7712 120.1556 120.0732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 12 3 3 2 2 1 1 8 8 1 1 7 7 1 1 1 19 19 19 20 20 20 4 4 24 24 4 4 25 25 7 7 29 29 8 8 30 30 3 3 15 15 3 3 14 14 13 13 31 31 13 13 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 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 12 12 13 13 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 8 7 8 9 19 20 9 19 20 21 22 23 21 22 23 13 10 11 14 15 10 24 10 24 11 25 11 25 26 27 28 26 27 28 26 27 28 12 29 12 29 12 30 12 30 2 11 2 11 2 10 2 10 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 -179.7331 0.5459 -5.4454 174.8336 83.8234 -154.521 -39.7481 -90.5746 31.0809 145.8539 -56.4467 -175.888 64.798 118.0621 -1.3792 -120.6932 -179.7861 -179.741 0.5436 -179.4996 0.6061 -179.1315 0.3816 0.6008 -179.8861 178.9328 -1.6055 -0.7968 178.6649 -59.2168 60.7735 -179.3725 -179.8617 -59.8714 59.9826 63.7973 -176.2123 -56.3583 -0.0921 179.7486 -179.612 0.2287 0.4812 -179.9875 -178.9893 0.542 -179.9819 -0.2446 0.1731 179.9104 179.7599 0.0502 0.2165 -179.4932 -179.9465 0.056 -0.046 179.9564 179.9104 -0.0746 0.0204 -179.9646 0.0448 -179.9801 -179.9577 0.0174 0.0062 -180.0007 179.9907 -0.0162 -0.0179 179.956 -179.993 -0.0191 -0.0076 -179.9816 179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1805999999999 AuxInfo=1/0/N:9,6,5,18,16,17,14,15,10,11,7,8,13,12,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:35NN2N2C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s4;s4;s5;s7;s8;s2s10s11;s3;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s6;s7;s8;s9;s9;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.598751 0.000000 6.141548 1.253641 0.000000 1.410585 4.188166 4.764818 0.000000 1.449431 6.454508 6.978212 2.482067 0.000000 1.449289 6.454970 6.976344 2.482061 2.499676 0.000000 2.429749 3.693937 4.267303 1.394908 3.757385 2.842426 0.000000 2.429569 3.693655 4.266957 1.394907 2.842016 3.757235 2.416013 0.000000 2.450267 6.951846 7.229700 3.280256 1.514743 3.327908 4.506035 3.431828 0.000000 3.705429 2.419354 3.036807 2.416048 4.898083 4.237138 1.394813 2.789840 5.555796 0.000000 3.705309 2.418716 3.036100 2.415992 4.236804 4.898043 2.789656 1.394901 4.726510 2.415992 0.000000 4.193330 1.405421 2.179788 2.782745 5.083149 5.083267 2.409761 2.410026 5.640210 1.391277 1.391463 0.000000 7.518647 2.174001 1.398238 6.129459 8.340022 8.338823 5.579289 5.578608 8.591732 4.270858 4.269783 3.440402 0.000000 8.297026 3.036452 2.418912 6.921766 9.268776 8.936051 6.130026 6.588284 9.579157 4.768767 5.344871 4.276776 1.395010 0.000000 8.296446 3.036700 2.419239 6.921358 8.936366 9.267166 6.588667 6.128945 9.122609 5.345850 4.767587 4.276982 1.395016 2.416137 0.000000 9.666816 4.267029 3.693731 8.281445 10.609515 10.320328 7.503631 7.882232 10.913357 6.130024 6.587890 5.585616 2.416157 1.394882 2.789861 0.000000 9.666405 4.267274 3.694016 8.281189 10.320481 10.608397 7.882817 7.502637 10.515006 6.589000 6.128929 5.585851 2.416212 2.789854 1.394979 2.416035 0.000000 10.283318 4.764693 4.188196 8.883462 11.084365 11.083829 8.281597 8.280816 11.335979 6.921971 6.920886 6.136328 2.789958 2.415993 2.416164 1.394797 1.394988 0.000000 2.083462 7.408414 7.991017 3.341856 1.098460 2.574719 4.482051 3.854599 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2.182096 5.780497 5.334401 6.143010 9.545410 10.330424 10.337257 11.731707 11.733213 12.378707 0.000000 2.117146 6.373607 6.737413 2.691201 1.105211 3.380899 4.084925 2.642447 2.190302 5.040698 3.968539 5.023709 8.164092 8.818041 9.095738 10.225352 10.460352 10.977043 1.766064 0.000000 2.146682 6.448230 7.436997 2.794425 3.266047 1.108139 2.840816 4.142694 3.740793 4.158962 5.133908 5.165884 8.711728 9.828871 9.088565 11.121799 10.470994 11.415897 3.487785 4.179123 0.000000 2.108138 7.554846 8.416440 3.384903 2.540464 1.101539 3.951791 4.581111 3.277164 5.351582 5.828968 6.177146 9.773821 10.786148 10.299205 12.136679 11.703086 12.559276 2.192478 3.509789 1.786816 0.000000 2.143179 6.526296 7.524727 2.846018 3.279514 1.108260 2.876337 4.224307 4.382368 4.212129 5.221541 5.241904 8.800266 9.921827 9.172161 11.215413 10.555842 11.506068 3.220407 3.928821 1.793741 1.787416 0.000000 2.712645 4.562804 5.710498 2.199272 4.188080 2.513335 1.092902 3.459014 5.001953 2.153884 3.921636 3.441066 6.871473 8.105985 7.087351 9.325503 8.453421 9.483142 4.689252 4.636862 2.321982 3.602012 2.303960 0.000000 2.735011 4.672301 4.859602 2.203578 2.592726 4.195738 3.458266 1.093837 2.986982 3.911578 2.146796 3.437161 6.281338 6.875263 7.303214 8.285944 8.638223 9.078375 3.621848 2.052948 4.639646 4.743540 4.729586 4.379972 0.000000 2.810339 6.411822 6.739332 3.141195 2.198976 3.855085 4.370987 2.999930 1.103857 5.208307 4.133982 5.139668 8.121517 8.752808 9.041649 10.133426 10.378388 10.878380 3.105538 2.568884 4.020627 4.005738 4.830961 4.934573 2.499501 0.000000 2.821216 7.628304 8.161904 3.764549 2.198730 3.210973 4.834306 4.226516 1.104891 5.971442 5.494290 6.280097 9.550530 10.313096 10.334529 11.690955 11.705241 12.333918 2.533069 3.110704 3.336412 2.928904 4.291833 5.024403 3.913650 1.786099 0.000000 3.477945 7.942447 8.233232 4.288598 2.193483 4.329081 5.628718 4.254210 1.105821 6.635315 5.523725 6.621427 9.641101 10.203575 10.616257 11.601023 11.959876 12.416393 2.527204 2.514213 4.765788 4.041467 5.270522 6.055969 3.519030 1.791129 1.789721 0.000000 4.632364 2.576281 3.884439 3.462552 5.957117 4.911058 2.175116 3.913187 6.634530 1.095419 3.431217 2.163388 4.754668 6.113534 4.713724 7.184181 6.036818 7.155897 6.694910 6.078786 4.673247 6.012386 4.711917 2.489127 5.006579 6.207582 6.858085 7.649981 0.000000 4.646040 2.778412 2.510901 3.469034 4.980577 5.938020 3.923357 2.172894 5.308307 3.431893 1.094640 2.172306 3.880493 4.393040 5.040634 5.803718 6.301007 6.628917 6.002503 4.457255 6.148608 6.748306 6.245786 5.015936 2.482252 4.555084 6.107531 5.880970 4.322924 0.000000 8.499327 3.877161 2.570316 7.209816 8.906671 9.680406 7.196539 6.066107 9.137642 6.117528 4.751341 4.758013 2.164568 1.095304 3.441065 2.192737 3.920251 3.450575 9.918521 8.322291 9.756514 10.579714 9.850897 8.198996 6.368804 8.267131 9.906890 9.630523 6.452156 3.927891 0.000000 7.986591 2.492292 2.780317 6.614590 9.033858 8.610426 5.745651 6.268237 9.522338 4.344668 5.019763 3.836070 2.172534 3.442449 1.094333 3.931625 2.190880 3.456880 9.937124 8.838262 8.406060 9.694941 8.483437 6.331121 7.163580 8.802729 9.952091 10.391318 3.876193 5.121338 4.327548 0.000000 10.896075 5.722606 4.586202 9.560488 11.394856 11.993355 9.349900 8.512642 11.624236 8.121687 7.153386 6.892425 3.448152 2.175605 3.933338 1.095770 3.445831 2.180984 12.403318 10.830987 11.995165 12.943821 12.091044 10.269793 8.882260 10.728200 12.350726 12.139152 8.202301 6.418481 2.530974 5.027377 0.000000 10.493877 4.879393 4.700198 9.112268 11.490163 11.138191 8.273654 8.653071 11.925651 6.872664 7.329386 6.281695 3.444139 3.921671 2.171610 3.442960 1.096361 2.180497 12.413565 11.229476 10.914243 12.222742 10.994845 8.837053 9.466026 11.143216 12.382322 12.749456 6.360407 7.208833 5.016608 2.528019 4.349366 0.000000 11.726629 6.088010 5.360843 10.334274 12.492193 12.602528 9.777713 9.560899 12.820180 8.410613 8.165179 7.471674 3.931697 3.441110 3.445420 2.182139 2.184724 1.095946 13.473997 12.067324 12.475885 13.640838 12.566427 10.522642 10.165494 11.953952 13.415468 13.496088 8.157759 7.708597 4.361203 4.363390 2.514543 2.510493 0.000000 1.5246164 0.1346103 0.1252727 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= 203 203 203 203 203 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 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 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= 8384 LenP2D= 26957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.01D-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= 203 203 203 204 204 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -744.639473398973 -744.674316606354 -0.034843207382 -744.210294082153 0.464022524201 -744.892814874135 -0.682520791982 -744.922901258189 -0.030086384054 -744.940433710605 -0.017532452416 -744.943114323477 -0.002680612872 -744.943783190488 -0.000668867011 -744.943843482563 -0.000060292075 -744.943869662837 -0.000026180274 -744.943888189157 -0.000018526319 -744.943894142383 -0.000005953227 -744.943783934240 0.000110208144 -744.943784221715 -0.000000287475 -744.943784172260 0.000000049455 -744.943784297758 -0.000000125498 -744.943784307155 -0.000000009398 -744.943784307606 -0.000000000451 -744.943784307694 -0.000000000088 -744.943784307695 -0.000000000001 -744.943784308 20 7.424219151035e+02 -4.078808122694e+03 1.417958126895e+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= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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. 1.07617934e+00 -1.70959070e-02 9.13775125e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010916934 0.000691666 -0.010733332 0.012289196 -0.007035056 -0.036717611 -0.010539578 0.006913020 0.036723204 0.045489875 -0.001508683 0.005441310 0.014504153 -0.003199949 -0.000926062 0.002557653 -0.000058672 0.001581933 -0.012313189 -0.018349437 0.001661548 -0.015738992 0.019220839 -0.004207471 0.000403632 0.011742811 0.007273872 0.002362270 -0.009344575 0.000347712 0.004227298 0.008218129 -0.003044439 0.017224987 -0.002759328 -0.007811055 -0.029395094 0.002297181 0.006310833 0.001310498 -0.013682440 0.004351338 0.002381358 0.014165335 -0.000599258 -0.004121695 -0.006692464 0.001308113 -0.003575744 0.006914147 -0.001112489 -0.014862065 0.000469035 -0.001551480 0.005435750 -0.004647253 -0.002415086 -0.008069748 0.002485254 -0.003801083 -0.003409411 -0.006615355 0.005982967 0.003846846 0.004560631 -0.000375412 -0.002019431 -0.009046117 -0.004601038 0.005421507 -0.002395376 0.001215883 0.006683701 0.002428278 0.000737643 -0.005952240 0.001702592 0.002204792 0.002618205 -0.003933887 0.003823662 0.004623779 0.007375209 0.000858220 -0.004466441 -0.004000988 0.000173387 -0.004064181 0.004158812 -0.001206564 0.004813413 -0.004064225 0.001221547 0.005120079 0.003872088 -0.000162394 -0.002871441 -0.005766362 0.000370253 -0.002384931 0.005731850 -0.001647858 -0.006613085 0.000153292 -0.000675583 0.045489875 0.009791687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -744.995255277494 -744.995328349008 -0.000073071515 -744.995326824162 0.000001524846 -744.995397787516 -0.000070963354 -744.995397564896 0.000000222619 -744.995397944480 -0.000000379584 -744.995397996153 -0.000000051672 -744.995398011152 -0.000000014999 -744.995398012400 -0.000000001248 -744.995398013026 -0.000000000626 -744.995398013048 -0.000000000022 -744.995398013 11 7.411653220748e+02 -4.026769342555e+03 1.392920616953e+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= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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. (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 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 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0.51019 0.21812 0.51613 0.25838 0.51593 0.26113 0.51598 0.25835 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.148917 -0.110869 -0.139696 0.439773 -0.392414 -0.660391 -0.345611 -0.321515 -0.658738 -0.365199 -0.321472 0.145982 0.179847 -0.349317 -0.304668 -0.206421 -0.203557 -0.244926 0.218768 0.229513 0.239576 0.226454 0.239066 0.239592 0.226184 0.242435 0.220537 0.217865 0.244875 0.271788 0.245662 0.271695 0.225488 0.222942 0.225667 0.00000 2.16988744e+00 1.38949122e-02 8.05033278e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5153 0.0353 0.2046 5.5192 -67.5462 -103.4782 -105.7370 0.4726 -0.3141 8.8364 24.7076 -11.2244 -13.4832 0.4726 -0.3141 8.8364 62.5462 -14.4287 -2.2836 -5.1475 -3.8005 -0.6159 -3.1494 -6.8841 0.0228 -4.3147 -8481.7297 -540.8342 -660.1553 -1.6700 -131.8693 -12.1514 -171.6680 -105.6021 -178.4449 -1728.8350 -1795.8118 -175.3574 101.7491 -33.7374 -10.4247 0 -744.995398 8.876E-9 6.704E-5 18.3694743,-8.3450727,-10.0244016,0.3513404,-0.2335004,6.5696585 C01 [X(C15H17N3)] 2.1698874 0.0138949 0.0805033 @ -0.000074539 0.000028893 0.000017350 -0.000142252 0.000137298 0.000252689 0.000137741 -0.000220588 -0.000153603 0.000232418 -0.000014937 -0.000082008 -0.000035846 -0.000025109 -0.000148511 -0.000034627 0.000095678 0.000095907 -0.000016743 0.000004513 0.000052481 -0.000110347 0.000014107 0.000044840 0.000000838 0.000000591 0.000104643 -0.000152238 0.000103976 0.000053021 -0.000058084 -0.000078766 -0.000060244 0.000209222 0.000021048 -0.000065727 -0.000086833 0.000013262 -0.000035475 0.000072530 -0.000022838 -0.000051960 0.000005027 0.000038930 0.000034254 -0.000032480 -0.000049286 -0.000038031 -0.000000870 0.000024587 0.000018123 0.000026876 0.000026808 0.000031230 -0.000011390 0.000008526 0.000022313 -0.000010301 -0.000055087 -0.000004479 -0.000005000 -0.000022182 -0.000008570 -0.000009496 -0.000011771 -0.000013693 0.000004632 -0.000020904 0.000016118 -0.000005743 -0.000000469 0.000003439 0.000037652 -0.000002660 -0.000006173 0.000013342 0.000013619 -0.000016947 -0.000013033 -0.000000456 -0.000021291 0.000011287 -0.000012562 -0.000029147 0.000016986 -0.000007767 0.000001606 0.000014471 0.000012328 -0.000010313 -0.000001968 -0.000007090 -0.000004146 -0.000009659 0.000006939 0.000004599 0.000013603 0.000003039 -0.000002780 0.000002438 -0.000001789 0.000012170 0.000012386 0.000000117 -0.000011684 222.1805999999999 AuxInfo=1/0/N:9,6,5,18,16,17,14,15,10,11,7,8,13,12,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:35NN2N2C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s4;s4;s5;s7;s8;s2s10s11;s3;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s6;s7;s8;s9;s9;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000016354 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H17N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.1805999999999 0 1 AuxInfo=1/0/N:9,6,5,18,16,17,14,15,10,11,7,8,13,12,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:35NN2N2C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s4;s4;s5;s7;s8;s2s10s11;s3;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s6;s7;s8;s9;s9;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5483.inp" -scrdir="/scratch/" chk=000016354-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000016354 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000313 0.000079 0.048507 0.014556 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.357215e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1147.6880144792 214 500 214 64 64 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 0 222.1805999999999 AuxInfo=1/0/N:9,6,5,18,16,17,14,15,10,11,7,8,13,12,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:35NN2N2C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s4;s4;s5;s7;s8;s2s10s11;s3;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s6;s7;s8;s9;s9;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.684143 0.000000 6.422416 1.316408 0.000000 1.395765 4.289095 5.047929 0.000000 1.478165 6.613385 7.131394 2.512235 0.000000 1.471008 6.515710 7.433490 2.482434 2.527203 0.000000 2.460735 3.714388 4.765590 1.434802 3.828748 2.866860 0.000000 2.476783 3.787818 4.200347 1.440031 2.933024 3.817160 2.458202 0.000000 2.532516 7.109662 7.524816 3.330719 1.546862 3.392419 4.606039 3.496949 0.000000 3.739848 2.408947 3.585562 2.465446 4.977665 4.267701 1.401314 2.818013 5.651608 0.000000 3.751278 2.530963 2.805723 2.472238 4.330031 4.953453 2.828919 1.397076 4.796430 2.446607 0.000000 4.271036 1.417205 2.306264 2.875363 5.209561 5.161429 2.461781 2.456741 5.760637 1.421880 1.428185 0.000000 7.815773 2.309089 1.433163 6.429825 8.561704 8.763828 6.008686 5.632140 8.936007 4.717627 4.238538 3.602711 0.000000 8.754137 3.581973 2.410888 7.404442 9.325332 9.824736 7.175774 6.411912 9.614695 5.963922 5.031499 4.717140 1.420927 0.000000 8.471837 2.792034 2.536755 7.078095 9.391303 9.237810 6.385373 6.518176 9.821368 4.998933 5.174243 4.209208 1.425451 2.460302 0.000000 10.125520 4.762823 3.722117 8.762406 10.729454 11.154568 8.444532 7.810052 11.010528 7.171730 6.423298 6.007766 2.456165 1.410742 2.837568 0.000000 9.878581 4.196439 3.797569 8.484404 10.782021 10.638471 7.781352 7.892118 11.186231 6.389158 6.529853 5.613286 2.449841 2.825322 1.407528 2.451512 0.000000 10.635167 5.011554 4.265208 9.243847 11.396451 11.526668 8.713255 8.465425 11.734172 7.357061 7.069984 6.385856 2.835755 2.447408 2.454846 1.415091 1.418944 0.000000 2.098853 7.552732 8.120139 3.358914 1.105610 2.594002 4.533361 3.947328 2.182096 5.780497 5.334401 6.143009 9.545410 10.330424 10.337257 11.731707 11.733213 12.378707 0.000000 2.117145 6.373607 6.737413 2.691200 1.105211 3.380899 4.084924 2.642446 2.190302 5.040697 3.968538 5.023709 8.164091 8.818040 9.095738 10.225352 10.460352 10.977043 1.766064 0.000000 2.146682 6.448230 7.436997 2.794425 3.266047 1.108139 2.840817 4.142694 3.740792 4.158962 5.133908 5.165884 8.711728 9.828871 9.088566 11.121800 10.470994 11.415898 3.487785 4.179123 0.000000 2.108138 7.554846 8.416440 3.384903 2.540464 1.101539 3.951791 4.581110 3.277163 5.351582 5.828967 6.177146 9.773821 10.786148 10.299206 12.136679 11.703086 12.559277 2.192478 3.509789 1.786816 0.000000 2.143180 6.526296 7.524727 2.846019 3.279514 1.108261 2.876338 4.224307 4.382368 4.212130 5.221541 5.241904 8.800266 9.921828 9.172162 11.215414 10.555842 11.506069 3.220407 3.928821 1.793742 1.787416 0.000000 2.712645 4.562803 5.710497 2.199272 4.188079 2.513336 1.092901 3.459014 5.001952 2.153884 3.921635 3.441065 6.871472 8.105985 7.087351 9.325503 8.453420 9.483142 4.689251 4.636862 2.321983 3.602012 2.303960 0.000000 2.735011 4.672301 4.859603 2.203577 2.592726 4.195738 3.458266 1.093838 2.986982 3.911578 2.146796 3.437162 6.281338 6.875264 7.303215 8.285945 8.638223 9.078375 3.621848 2.052947 4.639646 4.743540 4.729586 4.379971 0.000000 2.810338 6.411822 6.739332 3.141195 2.198976 3.855085 4.370987 2.999930 1.103856 5.208307 4.133982 5.139667 8.121517 8.752809 9.041649 10.133426 10.378387 10.878381 3.105538 2.568884 4.020626 4.005737 4.830961 4.934573 2.499501 0.000000 2.821216 7.628304 8.161904 3.764548 2.198730 3.210972 4.834306 4.226516 1.104891 5.971441 5.494289 6.280097 9.550529 10.313096 10.334529 11.690955 11.705241 12.333918 2.533069 3.110704 3.336412 2.928904 4.291833 5.024402 3.913649 1.786099 0.000000 3.477944 7.942447 8.233232 4.288597 2.193483 4.329081 5.628718 4.254210 1.105822 6.635315 5.523724 6.621427 9.641101 10.203575 10.616257 11.601023 11.959876 12.416393 2.527204 2.514213 4.765788 4.041467 5.270523 6.055968 3.519029 1.791129 1.789722 0.000000 4.632364 2.576282 3.884439 3.462552 5.957117 4.911058 2.175115 3.913187 6.634530 1.095419 3.431217 2.163389 4.754668 6.113535 4.713725 7.184182 6.036818 7.155898 6.694910 6.078786 4.673247 6.012386 4.711917 2.489127 5.006579 6.207581 6.858085 7.649981 0.000000 4.646039 2.778412 2.510901 3.469033 4.980577 5.938021 3.923357 2.172894 5.308307 3.431893 1.094641 2.172306 3.880493 4.393040 5.040634 5.803719 6.301007 6.628918 6.002503 4.457255 6.148608 6.748306 6.245786 5.015935 2.482253 4.555084 6.107530 5.880970 4.322924 0.000000 8.499326 3.877161 2.570316 7.209816 8.906671 9.680406 7.196539 6.066107 9.137641 6.117527 4.751341 4.758013 2.164568 1.095304 3.441065 2.192738 3.920251 3.450575 9.918520 8.322290 9.756514 10.579714 9.850897 8.198995 6.368804 8.267130 9.906889 9.630522 6.452157 3.927890 0.000000 7.986592 2.492292 2.780317 6.614590 9.033858 8.610426 5.745651 6.268238 9.522338 4.344668 5.019763 3.836071 2.172534 3.442449 1.094333 3.931625 2.190879 3.456880 9.937124 8.838261 8.406061 9.694941 8.483438 6.331121 7.163580 8.802730 9.952091 10.391318 3.876194 5.121339 4.327548 0.000000 10.896074 5.722605 4.586202 9.560488 11.394855 11.993355 9.349899 8.512642 11.624235 8.121686 7.153386 6.892425 3.448152 2.175604 3.933337 1.095770 3.445831 2.180984 12.403317 10.830986 11.995164 12.943821 12.091043 10.269792 8.882260 10.728200 12.350726 12.139152 8.202301 6.418481 2.530974 5.027376 0.000000 10.493877 4.879394 4.700198 9.112268 11.490163 11.138192 8.273654 8.653071 11.925651 6.872664 7.329387 6.281695 3.444139 3.921671 2.171610 3.442960 1.096362 2.180497 12.413565 11.229476 10.914244 12.222742 10.994846 8.837053 9.466026 11.143216 12.382322 12.749456 6.360408 7.208833 5.016609 2.528019 4.349366 0.000000 11.726629 6.088010 5.360843 10.334274 12.492192 12.602528 9.777713 9.560899 12.820180 8.410613 8.165179 7.471674 3.931697 3.441110 3.445420 2.182139 2.184725 1.095945 13.473997 12.067323 12.475886 13.640838 12.566427 10.522642 10.165494 11.953952 13.415468 13.496088 8.157759 7.708597 4.361203 4.363389 2.514543 2.510493 0.000000 C15H17N3 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 0 222.1805999999999 AuxInfo=1/0/N:9,6,5,18,16,17,14,15,10,11,7,8,13,12,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:35NN2N2C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s4;s4;s5;s7;s8;s2s10s11;s3;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s6;s7;s8;s9;s9;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5246166 0.1346103 0.1252727 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= 8384 LenP2D= 26957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.01D-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= 204 204 204 204 204 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -744.729409503558 -744.824634249563 -0.095224746005 -744.941586628186 -0.116952378623 -744.962200598738 -0.020613970552 -744.988715311968 -0.026514713230 -744.994580919574 -0.005865607606 -744.995173011710 -0.000592092136 -744.995298632641 -0.000125620931 -744.995335067180 -0.000036434539 -744.995416022877 -0.000080955697 -744.995415708461 0.000000314416 -744.995416293291 -0.000000584830 -744.995416375800 -0.000000082508 -744.995416474801 -0.000000099001 -744.995416479969 -0.000000005169 -744.995416480143 -0.000000000174 -744.995416480145 -0.000000000002 -744.995416480114 0.000000000031 -744.995416480 18 7.411651868226e+02 -4.026768929469e+03 1.392920311687e+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= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606014. 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= 9.60D-15 1.00D-09 XBig12= 2.91D+03 5.09D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 8.22D+02 7.75D+00. 105 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 2.56D+00 1.79D-01. 105 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 1.09D-03 3.01D-03. 69 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 2.45D-07 6.51D-05. 8 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 1.02D-11 2.50D-07. 2 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 1.88D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 499 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 505.393 -13.995 176.304 -5.579 -8.215 87.999 1078.613 -70.980 367.511 -21.188 -26.796 135.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1965.200S 2017-04-21T12:52:22.000+02:00 -14.03569 -14.01793 -14.01249 -9.95542 -9.94740 -9.93951 -9.92138 -9.91776 -9.90485 -9.90364 -9.90165 -9.90150 -9.90087 -9.90000 -9.89982 -9.89941 -9.89670 -9.89387 -0.91674 -0.87940 -0.77961 -0.76289 -0.71660 -0.70247 -0.67715 -0.66824 -0.66487 -0.63520 -0.60373 -0.56925 -0.54959 -0.53826 -0.52148 -0.50027 -0.48126 -0.45959 -0.44610 -0.42559 -0.41553 -0.41100 -0.39771 -0.38944 -0.38628 -0.37932 -0.37144 -0.36769 -0.36495 -0.36106 -0.35645 -0.35155 -0.33565 -0.32896 -0.31835 -0.31556 -0.30300 -0.30215 -0.29145 -0.28382 -0.25730 -0.22654 -0.21898 -0.21302 -0.16658 -0.16020 -0.09528 -0.03465 -0.02837 -0.01246 0.01491 0.06666 0.07180 0.08428 0.09303 0.09815 0.11273 0.11391 0.12027 0.12439 0.12489 0.13946 0.14357 0.14480 0.14924 0.15110 0.15960 0.16522 0.16865 0.17236 0.18235 0.19434 0.19659 0.19986 0.20315 0.21164 0.22007 0.22572 0.23308 0.24601 0.24813 0.26313 0.27088 0.28205 0.28469 0.28548 0.29453 0.30530 0.31133 0.31558 0.32378 0.33743 0.34105 0.34241 0.34532 0.34800 0.35091 0.36098 0.36641 0.37098 0.37282 0.38356 0.38518 0.39109 0.39899 0.40143 0.40265 0.41189 0.41470 0.41792 0.42522 0.42927 0.43449 0.44089 0.44616 0.45258 0.45744 0.46347 0.47908 0.48465 0.50167 0.51281 0.53244 0.54012 0.58574 0.58886 0.60656 0.61599 0.62440 0.63087 0.63755 0.64730 0.65290 0.66480 0.67189 0.69063 0.69294 0.70253 0.73570 0.74659 0.80676 0.84600 0.84793 0.88178 0.91292 0.92803 0.93542 0.94682 0.95617 0.96481 0.97909 0.99191 1.00891 1.01632 1.03975 1.04733 1.05246 1.06574 1.06859 1.07799 1.09053 1.10956 1.12647 1.13309 1.14337 1.16491 1.18020 1.22331 1.26427 1.29653 1.31758 1.33682 1.38343 1.48022 1.48822 1.49457 1.55061 1.59585 22.28529 22.29476 22.50449 22.54419 22.54976 22.56345 22.57688 22.58348 22.61892 22.63428 22.64440 22.68013 22.73260 22.77781 22.78354 31.50366 31.55117 31.61492 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.149105 -0.110857 -0.139682 0.440119 -0.392299 -0.660386 -0.345801 -0.321416 -0.658756 -0.365265 -0.321422 0.145945 0.179771 -0.349388 -0.304601 -0.206368 -0.203595 -0.244920 0.218754 0.229470 0.239563 0.226456 0.239082 0.239565 0.226156 0.242429 0.220513 0.217860 0.244900 0.271783 0.245692 0.271691 0.225471 0.222963 0.225678 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 N N C C C C C C C C C C C C C C C -0.149105 -0.110857 -0.139682 0.440119 0.055925 0.044715 -0.106236 -0.095260 0.022046 -0.120365 -0.049638 0.145945 0.179771 -0.103696 -0.032910 0.019103 0.019368 -0.019241 0.00000 2.17123387e+00 2.83153157e-02 1.84985105e-02 5.05393145e+02 -1.39953206e+01 1.76304098e+02 -5.57943634e+00 -8.21519189e+00 8.79991462e+01 -5.4072 -0.0009 -0.0007 -0.0003 5.2882 8.5095 25.9932 33.9057 54.4724 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 25.9276 33.8110 54.4247 56.2185 85.8230 93.4159 141.1328 170.7070 181.5175 207.0896 222.4879 230.1853 272.6709 304.7317 361.0618 398.1278 407.0184 408.5803 434.6352 480.4985 503.9540 513.9750 526.4723 548.4454 608.4664 615.2567 632.6818 693.7620 711.1546 741.4287 780.1521 788.8263 805.9364 816.3474 831.3614 852.0004 888.3481 898.0599 935.2257 962.4478 981.4872 984.1263 984.4365 987.3268 992.4692 997.7257 1014.2566 1067.2552 1073.3587 1082.6202 1104.9609 1120.4588 1141.3071 1160.6101 1160.9965 1167.7479 1193.5744 1229.6253 1254.5998 1280.3751 1303.2315 1307.2198 1337.3177 1344.7984 1375.2756 1379.1618 1387.8381 1389.9834 1441.1156 1442.7793 1456.3743 1464.1933 1467.9205 1472.1599 1479.3085 1494.8169 1501.4929 1517.3817 1550.8122 1581.1939 1601.3077 1623.6832 2952.2796 2985.0652 3000.3855 3020.0775 3048.7604 3082.0948 3093.4907 3100.3957 3122.8179 3133.6643 3145.6351 3147.2586 3149.1545 3162.1017 3167.4623 3168.9862 3173.5661 3.6101 4.3176 2.9758 4.5108 3.3741 3.7151 4.1159 2.0463 2.1152 1.7154 2.0372 2.2570 5.8102 3.4134 4.4301 3.4535 3.8441 3.0045 3.4659 3.3615 2.9886 3.6048 4.8817 2.5243 6.2555 5.3447 6.9461 1.8709 4.8332 3.5368 1.8087 1.1755 1.2780 5.3396 1.7617 1.2462 2.3638 7.3608 1.4473 1.3576 1.3868 1.3644 6.1184 2.6986 2.6948 1.3172 2.0670 1.8571 1.4880 1.6819 1.3028 1.4338 1.9589 1.3836 1.6385 1.0609 1.6268 2.3804 2.7797 1.3900 1.4135 1.5290 3.2176 1.5807 4.5349 2.1625 6.9358 1.2911 1.7728 1.5225 3.2058 2.2301 1.0651 1.0448 1.0656 1.1015 1.4368 1.8903 6.1954 6.2319 6.2658 6.3348 1.0372 1.0356 1.0610 1.1012 1.1025 1.0995 1.1012 1.0963 1.0847 1.0887 1.0880 1.0865 1.0930 1.0961 1.0954 1.0990 1.0953 0.0014 0.0029 0.0052 0.0084 0.0146 0.0191 0.0483 0.0351 0.0411 0.0433 0.0594 0.0705 0.2545 0.1868 0.3403 0.3225 0.3752 0.2955 0.3858 0.4573 0.4472 0.5611 0.7972 0.4474 1.3645 1.1920 1.6382 0.5305 1.4402 1.1455 0.6486 0.4309 0.4891 2.0966 0.7174 0.5330 1.0991 3.4977 0.7458 0.7409 0.7871 0.7786 3.4935 1.5499 1.5639 0.7725 1.2528 1.2463 1.0101 1.1615 0.9371 1.0605 1.5034 1.0980 1.3013 0.8524 1.3655 2.1205 2.5778 1.3425 1.4145 1.5394 3.3904 1.6842 5.0535 2.4234 7.8709 1.4697 2.1693 1.8673 4.0061 2.8170 1.3522 1.3341 1.3739 1.4501 1.9085 2.5643 8.7789 9.1800 9.4662 9.8398 5.3262 5.4368 5.6273 5.9175 6.0379 6.1537 6.2090 6.2088 6.2325 6.2991 6.3429 6.3407 6.3865 6.4571 6.4752 6.5026 6.4994 0.2367 1.8661 0.1461 1.4581 0.8497 0.5775 2.2369 0.5483 2.6184 0.0529 0.9642 0.5834 0.3314 1.8958 4.0131 1.9610 6.6403 0.6116 0.3791 8.5747 5.0676 13.5309 14.2141 28.8631 0.9968 4.8113 0.6441 51.5574 0.8569 11.2012 38.4090 16.7933 2.5364 1.4388 84.1017 0.0219 2.8524 0.5861 7.8140 2.3876 6.5670 0.2005 0.1814 1.2668 43.2473 1.0990 11.3176 22.4154 11.9129 37.2050 3.0962 3.4534 64.3666 157.5851 16.7232 0.5227 18.5393 29.1597 9.5224 88.9368 2.2954 77.4926 370.8059 7.5527 3.3681 176.3331 3.0582 18.3846 0.5781 14.8532 9.2773 11.7715 6.5363 17.0699 1.3146 32.7713 20.4881 150.0151 58.1481 4.2783 6.8346 578.4372 128.2436 33.5182 74.8500 36.4758 7.0596 48.4866 35.2490 38.3439 4.4556 13.3348 8.6432 7.1895 29.1653 26.2119 23.1946 36.1891 21.2576 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 0.03 0.09 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.02 0.03 -0.02 -0.07 0.15 0.00 0.00 -0.08 0.00 0.01 0.02 0.00 0.01 -0.03 0.00 0.00 -0.02 -0.01 -0.03 -0.19 0.01 0.03 0.20 -0.01 -0.03 -0.16 0.01 0.03 0.24 0.00 0.00 0.06 0.01 0.06 0.09 0.02 0.08 0.13 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