Gaussian 09 GINC-KIMIK2030 CBGUSER 000170361 EM64L-G09RevD.01 6-Sep-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 198.15919999999994 0 1 AuxInfo=1/0/N:15,16,6,11,12,9,10,4,5,7,8,13,14,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,4.3,5.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:29NN2N2CCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s1s4;s1s5;s7;s8;s2s11;s3s12s13;s2;s3s15;s4;s5;s6;s6;s9;s9;s10;s10;s1;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7783.inp" -scrdir="/scratch/" chk=000170361.chk nprocshared=4 mem=7GB #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 000170361 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 15 15 16 9 10 25 13 15 14 16 6 7 9 17 6 8 10 18 19 20 8 11 12 21 22 23 24 13 26 14 27 14 16 28 29 1.478 1.478 1.0208 1.343 1.3451 1.3429 1.3453 1.5385 1.5082 1.5426 1.0934 1.5387 1.5082 1.5426 1.0935 1.0955 1.0993 1.399 1.3791 1.379 1.0965 1.0966 1.0966 1.0965 1.3939 1.0861 1.3941 1.0861 1.4195 1.3697 1.0827 1.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 13 14 6 6 6 7 7 9 6 6 6 8 8 10 4 4 4 5 5 19 4 4 8 5 5 7 1 1 1 4 4 21 1 1 1 5 5 23 7 7 13 8 8 14 2 2 11 3 3 12 2 2 16 3 3 15 1 1 1 2 3 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 25 25 15 16 7 9 17 9 17 17 8 10 18 10 18 18 5 19 20 19 20 20 8 11 11 7 12 12 4 21 22 21 22 22 5 23 24 23 24 24 13 26 26 14 27 27 11 14 14 12 13 13 16 28 28 15 29 29 113.6429 108.0196 108.0163 117.8113 117.8026 98.7274 107.8418 112.0194 111.3746 113.1152 112.8207 98.731 107.8338 112.0126 111.3868 113.1187 112.8164 100.9671 113.0909 110.9247 113.089 110.9266 107.8049 108.8594 130.2242 120.8786 108.8538 130.226 120.8831 114.4641 107.9269 108.4667 109.7039 109.4044 106.5707 114.454 108.4792 107.9322 109.4107 109.6902 106.5712 119.0927 120.1887 120.7184 119.0887 120.1908 120.7202 119.4747 120.4989 120.026 119.4603 120.5126 120.0267 121.6868 116.1949 122.1183 121.6878 116.1865 122.1257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 10 10 10 25 25 25 9 9 9 25 25 25 15 15 13 13 16 16 14 14 7 7 7 9 9 9 17 17 17 6 6 9 9 17 17 6 6 6 7 7 7 17 17 17 8 8 8 10 10 10 18 18 18 6 6 10 10 18 18 6 6 6 8 8 8 18 18 18 4 4 11 11 4 4 8 8 5 5 7 7 7 7 26 26 8 8 27 27 2 2 11 11 2 2 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 15 15 14 14 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 4 21 22 4 21 22 5 23 24 5 23 24 11 14 16 28 12 13 15 29 5 19 20 5 19 20 5 19 20 8 11 8 11 8 11 1 21 22 1 21 22 1 21 22 4 19 20 4 19 20 4 19 20 7 12 7 12 7 12 1 23 24 1 23 24 1 23 24 5 12 5 12 13 26 13 26 14 27 14 27 2 14 2 14 3 13 3 13 3 12 3 12 3 29 3 29 -40.4519 -162.8978 82.0111 79.3796 -43.0663 -158.1574 40.4665 -82.0072 162.8919 -79.3669 158.1594 43.0584 179.8201 0.0583 -0.0349 179.9675 -179.8262 -0.0471 0.0719 -179.9751 45.5709 166.6932 -72.0487 -70.3273 50.795 172.0532 164.9453 -73.9325 47.3257 -28.7038 153.5627 84.4348 -93.2987 -147.2554 35.0111 57.6323 179.1077 -64.3199 -49.6541 71.8213 -171.6063 -178.1215 -56.6461 59.9263 -45.5678 -166.6914 72.0503 70.3427 -50.7808 -172.0391 -164.9455 73.9309 -47.3273 28.6866 -153.559 -84.4489 93.3055 147.2338 -35.0119 -57.6604 64.306 -179.1253 49.6318 171.5981 -71.8331 178.1108 -59.9229 56.6459 0.0095 -177.9928 177.9933 -0.009 178.0302 -1.7967 0.5294 -179.2975 -178.0401 1.7928 -0.5165 179.3164 179.717 -0.52 -0.457 179.306 -179.7032 0.5167 0.4649 -179.3153 -0.018 179.7598 -179.7785 -0.0007 -0.0318 -179.982 179.9657 0.0155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6981 LenP2D= 24122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.04D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00693 0.00789 0.01333 0.01445 0.01545 0.01776 0.01810 0.02081 0.02126 0.02132 0.02276 0.02277 0.02282 0.02434 0.02457 0.02463 0.02473 0.03498 0.03663 0.04200 0.04501 0.04732 0.04788 0.05387 0.05529 0.05720 0.06299 0.06629 0.07515 0.08075 0.08590 0.09046 0.09176 0.09564 0.10358 0.12169 0.13597 0.15024 0.15998 0.16000 0.16057 0.17886 0.18154 0.22365 0.22803 0.23311 0.24069 0.24960 0.24999 0.25638 0.26401 0.26699 0.26821 0.29231 0.30509 0.31453 0.33770 0.33933 0.34056 0.34062 0.34070 0.34104 0.34208 0.34417 0.34455 0.35263 0.35284 0.35669 0.35688 0.37059 0.41662 0.43421 0.43975 0.45858 0.48291 0.48464 0.49798 0.50552 0.52267 0.56316 0.57924 RFO step: Lambda=-1.49961492D-05. 1 2 3 0.00170672 0.00000492 0.00000000 0.00000753 0.00000557 0.00000557 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.80976 2.80976 1.94376 2.62496 2.55203 2.62496 2.55202 2.95066 2.88397 2.97627 2.08661 2.95065 2.88398 2.97626 2.08660 2.09011 2.08810 2.73506 2.62462 2.62462 2.08804 2.09468 2.09469 2.08804 2.71191 2.06902 2.71190 2.06902 2.75659 2.70888 2.07126 2.07126 1.99987 1.93731 1.93732 2.03341 2.03341 1.76515 1.86646 1.99471 1.91717 1.99038 1.92117 1.76515 1.86646 1.99471 1.91717 1.99038 1.92117 1.75051 1.96233 1.94391 1.96233 1.94389 1.89860 1.88733 2.27956 2.11603 1.88733 2.27956 2.11603 1.97803 1.88466 1.90265 1.93543 1.88087 1.87972 1.97804 1.90264 1.88465 1.88087 1.93543 1.87972 2.07506 2.14874 2.05930 2.07506 2.14874 2.05929 2.08038 2.11076 2.09203 2.08039 2.11075 2.09203 2.13902 2.04122 2.10295 2.13902 2.04122 2.10294 -0.73962 -2.89077 1.35491 1.47186 -0.67929 -2.71679 0.73962 -1.35491 2.89078 -1.47186 2.71680 0.67930 -3.13677 -0.00085 0.00089 3.14149 3.13675 0.00085 -0.00084 -3.14148 0.75115 2.83934 -1.30775 -1.25492 0.83327 2.96937 2.89755 -1.29744 0.83865 -0.47822 2.68876 1.48970 -1.62651 -2.62760 0.53937 1.02834 -3.13188 -1.07855 -0.87302 1.24994 -2.97992 -3.07862 -0.95565 1.09767 -0.75115 -2.83933 1.30776 1.25492 -0.83327 -2.96936 -2.89755 1.29745 -0.83864 0.47822 -2.68876 -1.48969 1.62652 2.62761 -0.53937 -1.02835 1.07855 3.13188 0.87301 2.97991 -1.24995 3.07861 -1.09768 0.95565 0.00000 -3.11905 3.11906 0.00000 3.12575 -0.03059 0.01237 3.13921 -3.12575 0.03059 -0.01237 -3.13922 3.12378 -0.01220 -0.00382 -3.13981 -3.12377 0.01219 0.00384 3.13980 -0.00002 -3.13588 3.13587 0.00001 -0.00004 3.14057 -3.14060 0.00001 -0.00090 -0.00090 -0.00037 0.00009 -0.00080 0.00009 -0.00079 -0.00021 -0.00028 0.00024 -0.00017 -0.00021 -0.00028 0.00024 -0.00017 -0.00004 -0.00005 -0.00038 0.00006 0.00006 -0.00009 -0.00009 -0.00009 -0.00009 -0.00047 -0.00006 -0.00046 -0.00006 -0.00140 -0.00011 -0.00012 -0.00012 0.00030 -0.00005 -0.00005 -0.00011 -0.00011 0.00005 -0.00006 -0.00005 -0.00006 0.00003 0.00008 0.00005 -0.00006 -0.00005 -0.00006 0.00003 0.00008 -0.00011 0.00008 0.00004 0.00008 0.00005 -0.00012 0.00001 0.00015 -0.00016 0.00001 0.00015 -0.00015 -0.00007 0.00028 0.00017 -0.00028 -0.00009 -0.00001 -0.00007 0.00017 0.00028 -0.00009 -0.00028 -0.00001 -0.00002 -0.00010 0.00012 -0.00003 -0.00010 0.00013 -0.00027 0.00009 0.00018 -0.00027 0.00009 0.00018 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00011 0.00008 -0.00015 0.00002 0.00022 -0.00001 0.00011 0.00015 -0.00008 -0.00002 0.00001 -0.00022 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00004 -0.00004 0.00004 0.00010 0.00003 0.00002 0.00008 0.00000 -0.00002 0.00002 -0.00008 -0.00005 -0.00001 0.00003 -0.00001 0.00011 -0.00012 -0.00001 0.00010 -0.00012 -0.00006 0.00006 -0.00016 0.00003 -0.00004 0.00004 -0.00004 -0.00010 -0.00003 -0.00002 -0.00008 -0.00001 0.00002 -0.00002 0.00008 0.00005 0.00001 -0.00003 0.00001 0.00012 -0.00011 0.00001 0.00012 -0.00010 0.00006 0.00016 -0.00006 0.00000 0.00003 -0.00003 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00160 -0.00160 -0.00082 0.00168 -0.00067 0.00169 -0.00067 -0.00052 -0.00085 0.00216 -0.00003 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-0.00089 -0.00020 0.00016 0.00107 0.00092 0.00020 -0.00025 -0.00107 -0.00043 0.00114 -0.00021 0.00036 0.00193 0.00058 0.00183 0.00339 0.00205 0.00026 0.00101 -0.00023 0.00052 -0.00112 -0.00038 -0.00043 0.00068 -0.00242 -0.00033 0.00078 -0.00231 -0.00099 0.00012 -0.00297 0.00042 -0.00114 0.00019 -0.00036 -0.00193 -0.00060 -0.00183 -0.00339 -0.00206 -0.00026 -0.00101 0.00022 -0.00053 0.00113 0.00038 0.00045 0.00243 -0.00067 0.00035 0.00233 -0.00077 0.00101 0.00298 -0.00011 0.00000 0.00064 -0.00065 0.00000 -0.00080 -0.00090 0.00002 -0.00008 0.00080 0.00091 -0.00003 0.00008 0.00065 -0.00003 0.00074 0.00007 -0.00067 0.00004 -0.00077 -0.00005 0.00003 -0.00070 0.00071 -0.00001 0.00007 0.00092 -0.00087 -0.00002 2.80562 2.80562 1.94243 2.62636 2.54995 2.62636 2.54994 2.94978 2.88269 2.97873 2.08614 2.94977 2.88269 2.97872 2.08614 2.09002 2.08788 2.73513 2.62450 2.62451 2.08766 2.09456 2.09456 2.08766 2.71111 2.06887 2.71110 2.06888 2.75191 2.70985 2.07102 2.07102 2.00183 1.94075 1.94075 2.03224 2.03224 1.76549 1.86612 1.99499 1.91644 1.99192 1.92007 1.76549 1.86613 1.99500 1.91643 1.99192 1.92006 1.75052 1.96330 1.94375 1.96330 1.94375 1.89712 1.88722 2.28018 2.11550 1.88722 2.28018 2.11550 1.97748 1.88769 1.90561 1.93212 1.87884 1.87969 1.97749 1.90561 1.88769 1.87884 1.93213 1.87968 2.07493 2.14932 2.05884 2.07493 2.14932 2.05885 2.07894 2.11155 2.09269 2.07894 2.11154 2.09269 2.13940 2.04192 2.10187 2.13940 2.04192 2.10187 -0.74026 -2.88902 1.35342 1.48056 -0.66821 -2.70895 0.74025 -1.35342 2.88903 -1.48057 2.70895 0.66821 -3.13766 -0.00105 0.00105 -3.14063 3.13767 0.00105 -0.00108 3.14064 0.75072 2.84048 -1.30796 -1.25456 0.83520 2.96995 2.89938 -1.29405 0.84070 -0.47796 2.68976 1.48947 -1.62599 -2.62873 0.53899 1.02791 -3.13120 -1.08097 -0.87335 1.25072 -2.98223 -3.07961 -0.95553 1.09470 -0.75073 -2.84048 1.30795 1.25455 -0.83520 -2.96996 -2.89938 1.29405 -0.84070 0.47796 -2.68977 -1.48947 1.62599 2.62874 -0.53899 -1.02789 1.08097 3.13121 0.87337 2.98224 -1.25071 3.07962 -1.09470 0.95553 0.00000 -3.11841 3.11841 0.00000 3.12495 -0.03149 0.01239 3.13913 -3.12495 0.03149 -0.01240 -3.13914 3.12444 -0.01223 -0.00308 -3.13974 -3.12444 0.01224 0.00307 3.13975 0.00001 -3.13658 3.13658 -0.00001 0.00003 3.14148 -3.14148 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001402 0.000200 0.009332 0.001708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.923311e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 15 15 16 9 10 25 13 15 14 16 6 7 9 17 6 8 10 18 19 20 8 11 12 21 22 23 24 13 26 14 27 14 16 28 29 1.4869 1.4869 1.0286 1.3891 1.3505 1.3891 1.3505 1.5614 1.5261 1.575 1.1042 1.5614 1.5261 1.575 1.1042 1.106 1.105 1.4473 1.3889 1.3889 1.1049 1.1085 1.1085 1.1049 1.4351 1.0949 1.4351 1.0949 1.4587 1.4335 1.0961 1.0961 -DE/DX = -0.0009|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0014|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 9 9 10 13 14 6 6 6 7 7 9 6 6 6 8 8 10 4 4 4 5 5 19 4 4 8 5 5 7 1 1 1 4 4 21 1 1 1 5 5 23 7 7 13 8 8 14 2 2 11 3 3 12 2 2 16 3 3 15 1 1 1 2 3 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 25 25 15 16 7 9 17 9 17 17 8 10 18 10 18 18 5 19 20 19 20 20 8 11 11 7 12 12 4 21 22 21 22 22 5 23 24 23 24 24 13 26 26 14 27 27 11 14 14 12 13 13 16 28 28 15 29 29 114.5838 110.9998 111.0001 116.5055 116.5059 101.1359 106.9403 114.2883 109.8459 114.0402 110.0749 101.1358 106.9401 114.2887 109.8458 114.0401 110.075 100.2967 112.4332 111.3777 112.4335 111.3768 108.7818 108.1359 130.609 121.2395 108.1362 130.6089 121.2393 113.3328 107.9828 109.0136 110.892 107.7656 107.7 113.3332 109.0135 107.9823 107.7657 110.8922 107.7 118.892 123.1138 117.9889 118.8922 123.1139 117.9887 119.197 120.9375 119.8647 119.1975 120.9371 119.8647 122.5569 116.9531 120.4899 122.557 116.9533 120.4897 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 10 10 10 25 25 25 9 9 9 25 25 25 15 15 13 13 16 16 14 14 7 7 7 9 9 9 17 17 17 6 6 9 9 17 17 6 6 6 7 7 7 17 17 17 8 8 8 10 10 10 18 18 18 6 6 10 10 18 18 6 6 6 8 8 8 18 18 18 4 4 11 11 4 4 8 8 5 5 7 7 7 7 26 26 8 8 27 27 2 2 11 11 2 2 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 15 15 14 14 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 4 21 22 4 21 22 5 23 24 5 23 24 11 14 16 28 12 13 15 29 5 19 20 5 19 20 5 19 20 8 11 8 11 8 11 1 21 22 1 21 22 1 21 22 4 19 20 4 19 20 4 19 20 7 12 7 12 7 12 1 23 24 1 23 24 1 23 24 5 12 5 12 13 26 13 26 14 27 14 27 2 14 2 14 3 13 3 13 3 12 3 12 3 29 3 -42.377 -165.6292 77.6307 84.3315 -38.9207 -155.6608 42.3772 -77.6306 165.6295 -84.3311 155.661 38.9212 -179.7238 -0.0486 0.051 -180.0061 179.7226 0.0488 -0.048 180.0064 43.0378 162.6821 -74.9285 -71.9015 47.7428 170.1322 166.0176 -74.3381 48.0513 -27.3998 154.0543 85.3535 -93.1924 -150.5506 30.9036 58.9196 -179.4434 -61.7963 -50.0206 71.6164 -170.7366 -176.392 -54.755 62.8921 -43.0377 -162.6819 74.9293 71.9013 -47.7428 -170.1317 -166.0175 74.3383 -48.0506 27.3998 -154.0545 -85.3531 93.1925 150.551 -30.9034 -58.9198 61.7962 179.4434 50.0201 170.7361 -71.6167 176.3913 -62.8926 54.7545 0.0 -178.7086 178.7089 0.0002 179.0925 -1.7525 0.7088 179.8638 -179.0923 1.7525 -0.7089 -179.864 178.9796 -0.6991 -0.2188 -179.8976 -178.9788 0.6986 0.2198 179.8972 -0.0009 -179.6726 179.6721 0.0005 -0.0025 179.9412 -179.9434 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 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 0 198.15919999999994 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15941 0.83087 0.84699 0.73051 1.09210 0.88988 1.05392 0.25835 0.04089 0.32033 1.15972 0.83029 0.88939 0.74214 0.94158 1.18921 0.80831 -0.12579 0.28778 0.26373 1.15972 0.83029 0.88942 0.74222 0.94158 1.18915 0.80829 -0.12578 0.28770 0.26377 1.17425 0.81402 0.72038 0.61596 0.85646 0.91556 0.88320 0.06229 0.19178 0.07275 1.17425 0.81402 0.72037 0.61602 0.85646 0.91551 0.88319 0.06222 0.19184 0.07276 1.17428 0.81413 0.72307 0.64418 0.92127 0.84567 0.90365 0.26620 0.04778 0.19688 1.17434 0.81372 0.75476 0.39095 0.93064 0.93016 0.75434 -0.09142 -0.27267 0.20935 1.17434 0.81372 0.75476 0.39082 0.93066 0.93017 0.75438 -0.09140 -0.27274 0.20939 1.17430 0.81421 0.73213 0.61333 0.93676 0.84418 0.86489 0.25442 0.12197 0.13949 1.17430 0.81421 0.73213 0.61333 0.93674 0.84421 0.86489 0.25439 0.12199 0.13949 1.17429 0.81388 0.74798 0.58843 0.92847 0.96006 0.76899 0.18579 0.23066 0.21749 1.17429 0.81388 0.74798 0.58848 0.92847 0.96006 0.76896 0.18577 0.23066 0.21747 1.17426 0.81382 0.77060 0.31446 0.91710 0.92774 0.79673 -0.04717 0.07216 0.20580 1.17426 0.81382 0.77060 0.31457 0.91712 0.92775 0.79670 -0.04726 0.07240 0.20589 1.17434 0.81416 0.77401 0.44525 0.92373 0.93696 0.76616 0.11787 0.13985 0.21450 1.17434 0.81416 0.77401 0.44529 0.92367 0.93696 0.76613 0.11779 0.13986 0.21459 0.51979 0.22398 0.51977 0.22405 0.51899 0.25290 0.51795 0.22841 0.52011 0.24701 0.51950 0.24673 0.51950 0.24671 0.52013 0.24700 0.51307 0.21415 0.51599 0.20367 0.51599 0.20366 0.52019 0.22875 0.52018 0.22876 0.9777 0.0002 -1.0155 1.4097 -88.2288 -94.4579 -96.5625 -0.0005 -7.6003 0.0012 4.8542 -1.3748 -3.4794 -0.0005 -7.6003 0.0012 -89.2737 0.0037 -10.4845 22.5808 0.0094 -18.9490 -19.1863 0.0004 -0.8634 0.0007 -3219.8929 -772.0640 -413.0051 -0.0006 -130.8750 0.0014 0.0055 -34.8967 0.0010 -747.9478 -733.9923 -193.7274 0.0051 4.2616 0.0039 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 0 198.15919999999994 AuxInfo=1/0/N:15,16,6,11,12,9,10,4,5,7,8,13,14,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,4.3,5.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:29NN2N2CCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s1s4;s1s5;s7;s8;s2s11;s3s12s13;s2;s3s15;s4;s5;s6;s6;s9;s9;s10;s10;s1;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.979397 0.000000 5.979401 2.886964 0.000000 2.558574 5.079496 5.720363 0.000000 2.558578 5.720368 5.079502 2.397423 0.000000 2.974526 6.007718 6.007718 1.561421 1.561417 0.000000 2.932440 3.694167 4.221997 1.526132 2.408103 2.384865 0.000000 2.932440 4.222000 3.694170 2.408097 1.526134 2.384861 1.447330 0.000000 1.486859 5.801715 6.394034 1.574973 2.911936 2.520253 2.538037 3.172244 0.000000 1.486860 6.394033 5.801721 2.911926 1.574969 2.520243 3.172241 2.538035 2.502190 0.000000 3.949767 2.435942 3.777718 2.649036 3.733766 3.718366 1.388889 2.471600 3.502950 4.415518 0.000000 3.949766 3.777721 2.435944 3.733761 2.649040 3.718365 2.471598 1.388891 4.415520 3.502951 2.887929 0.000000 4.779726 1.389069 2.478060 3.910435 4.334594 4.708694 2.431977 2.832979 4.684055 5.058693 1.435081 2.504424 0.000000 4.779723 2.478067 1.389068 4.334590 3.910437 4.708694 2.832978 2.431978 5.058691 4.684053 2.504426 1.435078 1.458725 0.000000 6.905020 1.350477 2.441758 6.230518 6.500467 6.999506 4.761602 4.974695 6.926635 7.180888 3.647431 4.176548 2.329738 2.742033 0.000000 6.905028 2.441761 1.350473 6.500461 6.230521 6.999501 4.974691 4.761603 7.180891 6.926643 4.176545 3.647431 2.742028 2.329738 1.433480 0.000000 3.497428 5.305800 6.379616 1.104185 3.411665 2.252908 2.218394 3.348430 2.212154 3.971043 2.932276 4.598959 4.319855 5.000139 6.553078 7.012368 0.000000 3.497429 6.379619 5.305802 3.411666 1.104182 2.252909 3.348433 2.218393 3.971052 2.212150 4.598961 2.932276 5.000139 4.319854 7.012372 6.553075 4.346433 0.000000 3.161213 7.050842 7.050843 2.231461 2.231461 1.106038 3.376489 3.376488 2.684936 2.684928 4.703909 4.703910 5.761046 5.761046 8.068583 8.068580 2.728522 2.728528 0.000000 4.039419 6.057707 6.057700 2.217390 2.217376 1.104975 2.757271 2.757262 3.500681 3.500665 3.916364 3.916356 4.819425 4.819423 7.011895 7.011885 2.556509 2.556495 1.797573 0.000000 2.108571 5.571243 6.564775 2.223199 3.867238 3.500851 2.894360 3.797648 1.104942 3.416337 3.447961 4.893867 4.648280 5.262972 6.747586 7.177533 2.533526 4.956990 3.731453 4.381537 0.000000 2.124458 6.852109 7.431641 2.185083 3.413029 2.731875 3.475231 4.028298 1.108458 2.898834 4.498807 5.340400 5.734938 6.088688 8.001383 8.254238 2.538967 4.348445 2.438882 3.699159 1.787267 0.000000 2.124459 7.431641 6.852119 3.413019 2.185081 2.731864 4.028296 3.475232 2.898832 1.108460 5.340399 4.498811 6.088690 5.734940 8.254238 8.001393 4.348433 2.538969 2.438870 3.699142 3.894831 2.867308 0.000000 2.108564 6.564777 5.571256 3.867228 2.223196 3.500842 3.797646 2.894361 3.416332 1.104941 4.893868 3.447965 5.262977 4.648281 7.177533 6.747602 4.956981 2.533522 3.731446 4.381521 4.176519 3.894827 1.787269 0.000000 1.028592 5.337552 5.337557 2.980938 2.980944 3.620224 2.864270 2.864271 2.089233 2.089238 3.597885 3.597885 4.222911 4.222908 6.185813 6.185824 3.907689 3.907690 4.022017 4.593803 2.298116 2.960999 2.961004 2.298115 0.000000 4.491789 2.637991 4.649159 2.990311 4.594836 4.292232 2.188436 3.483768 3.758156 5.179393 1.094876 3.982379 2.175540 3.483992 3.979682 4.807799 2.898227 5.519458 5.177126 4.462960 3.446472 4.665938 6.027180 5.751549 4.177775 0.000000 4.491788 4.649162 2.637994 4.594833 2.990315 4.292233 3.483768 2.188439 5.179396 3.758159 3.982379 1.094877 3.483989 2.175536 4.807800 3.979680 5.519458 2.898228 5.177130 4.462951 5.751549 6.027184 4.665946 3.446479 4.177775 5.076506 0.000000 7.871202 2.089733 3.422925 7.156724 7.571128 8.004527 5.732448 6.045288 7.831855 8.228482 4.521933 5.272550 3.319005 3.837882 1.096063 2.202412 7.386028 8.100511 9.068935 7.992971 7.556005 8.901815 9.302786 8.229559 7.124360 4.658020 5.883926 0.000000 7.871214 3.422926 2.089731 7.571122 7.156728 8.004522 6.045284 5.732449 8.228487 7.831867 5.272548 4.521933 3.837877 3.319005 2.202409 1.096063 8.100506 7.386025 9.068933 7.992957 8.229563 9.302788 8.901829 7.556026 7.124376 5.883924 4.658020 2.545733 0.000000 1.3801840 0.3493652 0.3170451 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= 183 183 184 184 184 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6949 LenP2D= 23938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.75D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -666.319562986803 -666.383824364445 -0.064261377642 -666.460667704750 -0.076843340305 -666.489912361986 -0.029244657236 -666.509056997535 -0.019144635549 -666.510729234939 -0.001672237404 -666.510790308932 -0.000061073993 -666.510802299935 -0.000011991003 -666.510722077836 0.000080222099 -666.510721867842 0.000000209995 -666.510723004376 -0.000001136534 -666.510723512457 -0.000000508081 -666.510723538385 -0.000000025928 -666.510723540371 -0.000000001986 -666.510723540721 -0.000000000351 -666.510723540708 0.000000000013 -666.510723540737 -0.000000000029 -666.510723541 17 6.645136030160e+02 -3.681419849931e+03 1.284582985625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.84664939e-01 8.78791578e-05 -3.99538404e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004912732 0.000009753 -0.001352652 -0.025369148 -0.028366170 0.003342806 -0.025572048 0.028298939 0.003338057 -0.001640280 0.000101428 -0.012616637 -0.001547531 -0.000089185 -0.012686371 0.012635415 0.000035899 -0.009646626 -0.002913027 -0.028272599 0.005429824 -0.002817532 0.028223794 0.005397287 0.004517260 -0.008538790 0.006709527 0.004454542 0.008530109 0.006688117 0.026100377 -0.019114784 -0.003051994 0.025982509 0.019072189 -0.003021620 0.001963155 -0.002531644 -0.000611180 0.002148053 0.002588074 -0.000660465 -0.001003416 -0.042486325 0.000173092 -0.000921103 0.042586713 0.000230218 0.002014727 -0.008356885 0.001132787 0.002004532 0.008326176 0.001147999 0.007327273 0.000002912 0.000521359 -0.000991476 0.000002779 -0.003835392 -0.001539634 -0.004107804 0.004549098 0.006565883 -0.001380387 -0.003859160 0.006566454 0.001363574 -0.003860172 -0.001535460 0.004118352 0.004580644 -0.006388699 0.000000391 0.008677694 -0.004578625 -0.005789117 0.000461531 -0.004583763 0.005786334 0.000468370 -0.007983502 -0.003807698 0.001185520 -0.007982205 0.003793975 0.001168339 0.042586713 0.011757576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -666.528740536348 -666.528887790736 -0.000147254388 -666.528874596583 0.000013194153 -666.528900343527 -0.000025746944 -666.528898898637 0.000001444890 -666.528898969001 -0.000000070364 -666.528899753161 -0.000000784161 -666.528900128944 -0.000000375783 -666.528900161498 -0.000000032554 -666.528900161599 -0.000000000101 -666.528900161729 -0.000000000130 -666.528900161747 -0.000000000018 -666.528900161756 -0.000000000008 -666.528900162 13 6.632407817970e+02 -3.644438271727e+03 1.266955235301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 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 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0.06101 0.36389 0.48399 0.93326 0.19302 2.40751 0.11222 -1.17322 -0.63415 -0.34044 1.09576 -0.09516 3.02837 -0.38158 -0.57398 1.05430 0.65082 -0.21545 2.14817 -0.05275 -0.06013 -0.02603 -0.02682 0.02687 -0.00462 0.01403 -0.00286 -0.00628 0.00194 -0.00725 0.01262 -0.02452 0.02580 -0.02634 -0.04719 -0.09391 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15936 0.83100 0.83823 0.72594 1.10428 0.88605 1.05030 0.28461 0.05447 0.31708 1.15983 0.83022 0.89396 0.77001 0.92713 1.16820 0.80431 -0.10283 0.28368 0.27135 1.15983 0.83022 0.89396 0.77001 0.92713 1.16820 0.80431 -0.10284 0.28369 0.27136 1.17432 0.81404 0.71897 0.64043 0.84432 0.90675 0.87113 0.06905 0.19622 0.07680 1.17432 0.81404 0.71897 0.64043 0.84432 0.90675 0.87114 0.06904 0.19621 0.07681 1.17433 0.81417 0.72277 0.65572 0.91096 0.83459 0.90115 0.22686 0.05702 0.20730 1.17441 0.81378 0.75436 0.42139 0.91945 0.91155 0.74939 -0.09984 -0.25883 0.21033 1.17441 0.81378 0.75436 0.42140 0.91945 0.91155 0.74939 -0.09984 -0.25883 0.21033 1.17436 0.81423 0.73175 0.62518 0.92554 0.83593 0.85496 0.24341 0.12570 0.13794 1.17436 0.81423 0.73175 0.62518 0.92553 0.83594 0.85496 0.24340 0.12571 0.13793 1.17434 0.81394 0.74664 0.61234 0.91175 0.95044 0.76671 0.17498 0.22091 0.22885 1.17434 0.81394 0.74664 0.61234 0.91174 0.95045 0.76671 0.17498 0.22091 0.22885 1.17438 0.81392 0.76498 0.39206 0.89328 0.90190 0.78272 -0.04218 0.03893 0.21633 1.17438 0.81392 0.76498 0.39206 0.89329 0.90189 0.78272 -0.04219 0.03893 0.21633 1.17443 0.81420 0.77420 0.47627 0.91660 0.91302 0.75416 0.10738 0.13736 0.22260 1.17443 0.81420 0.77420 0.47627 0.91660 0.91303 0.75416 0.10737 0.13736 0.22260 0.51537 0.23682 0.51537 0.23681 0.51381 0.27385 0.51493 0.23436 0.51633 0.25400 0.51513 0.26018 0.51513 0.26018 0.51633 0.25400 0.50565 0.21735 0.51140 0.21291 0.51140 0.21291 0.51426 0.24523 0.51426 0.24523 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.251324 -0.005867 -0.005864 -0.312032 -0.312031 -0.504873 0.403998 0.403993 -0.468998 -0.468997 -0.600905 -0.600904 0.063681 0.063693 -0.290214 -0.290215 0.247819 0.247821 0.212341 0.250711 0.229676 0.224698 0.224697 0.229677 0.277007 0.275693 0.275693 0.240514 0.240514 0.00000 4.54664354e-01 -2.10917740e-05 -3.20919974e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1556 -0.0001 -0.8157 1.4145 -87.3989 -94.4821 -96.8468 -0.0004 -7.2901 0.0001 5.5103 -1.5728 -3.9375 -0.0004 -7.2901 0.0001 -88.1957 -0.0041 -7.5284 24.5731 0.0025 -17.5993 -15.5464 -0.0004 -0.6000 -0.0008 -3296.3477 -802.6853 -414.6536 0.0221 -124.6171 0.0425 0.0058 -19.1480 0.0065 -776.0678 -754.9433 -201.2767 0.0037 8.7788 0.0140 0 -666.5289002 5.73E-9 4.827E-4 4.0967812,-1.1693435,-2.9274376,-0.0002723,-5.419989,0.0000654 C01 [X(C13H13N3)] 0.4546644 -0.0000211 -0.32092 @ -0.000502888 -0.000000612 -0.001476705 -0.000682139 0.000178771 0.000101930 -0.000680228 -0.000174874 0.000098663 -0.000447048 -0.000136825 -0.000306691 -0.000449049 0.000134714 -0.000304555 -0.000125765 -0.000000164 0.000489806 0.000369894 0.000155473 -0.000093117 0.000367730 -0.000154181 -0.000092169 0.000364560 0.001188993 0.001438171 0.000366110 -0.001188393 0.001440638 -0.000734237 0.000075795 0.000158360 -0.000732042 -0.000074245 0.000159106 0.000495876 0.001564588 -0.000086094 0.000493513 -0.001568091 -0.000087554 0.000586677 -0.000328350 -0.000096209 0.000585090 0.000325895 -0.000089568 0.000105254 0.000194599 0.000011866 0.000105645 -0.000193707 0.000011048 -0.000037639 0.000000141 -0.000295823 0.000093144 -0.000001137 0.000020259 -0.000053671 -0.000114377 -0.000364355 -0.000146491 -0.000215202 -0.000125521 -0.000147920 0.000215076 -0.000125232 -0.000053654 0.000115375 -0.000364358 0.000424945 0.000000532 -0.000019745 0.000107878 0.000059103 -0.000020675 0.000108204 -0.000059299 -0.000020854 0.000109201 0.000057634 0.000019840 0.000109051 -0.000057229 0.000019538 198.15919999999994 AuxInfo=1/0/N:15,16,6,11,12,9,10,4,5,7,8,13,14,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,4.3,5.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:29NN2N2CCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s1s4;s1s5;s7;s8;s2s11;s3s12s13;s2;s3s15;s4;s5;s6;s6;s9;s9;s10;s10;s1;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000170361 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:15,16,6,11,12,9,10,4,5,7,8,13,14,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,4.3,5.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:29NN2N2CCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s1s4;s1s5;s7;s8;s2s11;s3s12s13;s2;s3s15;s4;s5;s6;s6;s9;s9;s10;s10;s1;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8195.inp" -scrdir="/scratch/" chk=000170361-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 000170361 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.001569 0.000487 0.018652 0.004952 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.924283e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1047.7133586794 186 436 186 56 56 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 29 29 29 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 0 198.15919999999994 AuxInfo=1/0/N:15,16,6,11,12,9,10,4,5,7,8,13,14,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,4.3,5.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:29NN2N2CCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s1s4;s1s5;s7;s8;s2s11;s3s12s13;s2;s3s15;s4;s5;s6;s6;s9;s9;s10;s10;s1;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.979398 0.000000 5.979401 2.886964 0.000000 2.558574 5.079496 5.720363 0.000000 2.558578 5.720369 5.079502 2.397423 0.000000 2.974526 6.007719 6.007717 1.561421 1.561418 0.000000 2.932440 3.694168 4.221997 1.526131 2.408103 2.384865 0.000000 2.932440 4.222000 3.694170 2.408096 1.526135 2.384861 1.447330 0.000000 1.486859 5.801715 6.394034 1.574973 2.911936 2.520253 2.538037 3.172244 0.000000 1.486860 6.394033 5.801721 2.911926 1.574969 2.520242 3.172241 2.538035 2.502190 0.000000 3.949767 2.435942 3.777718 2.649036 3.733766 3.718366 1.388889 2.471599 3.502950 4.415518 0.000000 3.949766 3.777721 2.435944 3.733761 2.649040 3.718365 2.471599 1.388891 4.415520 3.502950 2.887929 0.000000 4.779726 1.389070 2.478060 3.910434 4.334594 4.708694 2.431977 2.832979 4.684055 5.058692 1.435080 2.504424 0.000000 4.779724 2.478067 1.389067 4.334590 3.910438 4.708694 2.832979 2.431978 5.058692 4.684053 2.504427 1.435078 1.458725 0.000000 6.905020 1.350477 2.441758 6.230517 6.500467 6.999506 4.761602 4.974695 6.926635 7.180888 3.647431 4.176548 2.329738 2.742033 0.000000 6.905028 2.441760 1.350474 6.500460 6.230521 6.999501 4.974691 4.761602 7.180891 6.926643 4.176545 3.647431 2.742028 2.329737 1.433480 0.000000 3.497428 5.305800 6.379615 1.104185 3.411665 2.252908 2.218393 3.348429 2.212154 3.971043 2.932276 4.598959 4.319855 5.000139 6.553077 7.012367 0.000000 3.497429 6.379619 5.305801 3.411665 1.104182 2.252909 3.348433 2.218393 3.971052 2.212150 4.598960 2.932276 5.000139 4.319854 7.012372 6.553075 4.346432 0.000000 3.161214 7.050843 7.050843 2.231462 2.231461 1.106038 3.376489 3.376488 2.684936 2.684929 4.703909 4.703911 5.761046 5.761047 8.068583 8.068580 2.728522 2.728528 0.000000 4.039419 6.057707 6.057700 2.217390 2.217377 1.104976 2.757271 2.757262 3.500681 3.500665 3.916364 3.916357 4.819425 4.819424 7.011895 7.011885 2.556509 2.556495 1.797573 0.000000 2.108571 5.571243 6.564774 2.223199 3.867238 3.500851 2.894360 3.797648 1.104943 3.416337 3.447961 4.893867 4.648279 5.262973 6.747586 7.177533 2.533527 4.956990 3.731454 4.381538 0.000000 2.124458 6.852110 7.431641 2.185083 3.413029 2.731875 3.475232 4.028298 1.108458 2.898834 4.498808 5.340401 5.734938 6.088689 8.001384 8.254238 2.538968 4.348445 2.438882 3.699160 1.787268 0.000000 2.124459 7.431641 6.852119 3.413019 2.185080 2.731863 4.028295 3.475231 2.898832 1.108461 5.340398 4.498811 6.088690 5.734940 8.254237 8.001393 4.348432 2.538968 2.438870 3.699142 3.894831 2.867308 0.000000 2.108565 6.564778 5.571256 3.867228 2.223197 3.500842 3.797647 2.894362 3.416332 1.104941 4.893868 3.447966 5.262977 4.648282 7.177533 6.747602 4.956981 2.533523 3.731446 4.381522 4.176519 3.894827 1.787269 0.000000 1.028592 5.337552 5.337557 2.980938 2.980944 3.620224 2.864270 2.864272 2.089234 2.089238 3.597886 3.597885 4.222912 4.222909 6.185813 6.185824 3.907689 3.907690 4.022018 4.593803 2.298116 2.960999 2.961004 2.298115 0.000000 4.491788 2.637992 4.649159 2.990310 4.594836 4.292232 2.188436 3.483767 3.758156 5.179392 1.094876 3.982379 2.175540 3.483992 3.979682 4.807798 2.898227 5.519457 5.177125 4.462960 3.446471 4.665938 6.027178 5.751548 4.177775 0.000000 4.491789 4.649161 2.637993 4.594832 2.990315 4.292233 3.483768 2.188439 5.179396 3.758159 3.982379 1.094876 3.483989 2.175535 4.807799 3.979680 5.519457 2.898229 5.177130 4.462951 5.751549 6.027184 4.665946 3.446480 4.177775 5.076505 0.000000 7.871202 2.089733 3.422925 7.156724 7.571128 8.004527 5.732448 6.045288 7.831856 8.228482 4.521933 5.272551 3.319006 3.837882 1.096063 2.202411 7.386028 8.100511 9.068936 7.992971 7.556005 8.901816 9.302785 8.229560 7.124360 4.658021 5.883926 0.000000 7.871214 3.422926 2.089732 7.571121 7.156728 8.004522 6.045284 5.732449 8.228487 7.831867 5.272548 4.521933 3.837877 3.319005 2.202409 1.096063 8.100506 7.386025 9.068933 7.992957 8.229562 9.302789 8.901829 7.556027 7.124376 5.883924 4.658020 2.545732 0.000000 C13H13N3 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 0 198.15919999999994 AuxInfo=1/0/N:15,16,6,11,12,9,10,4,5,7,8,13,14,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,4.3,5.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:29NN2N2CCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s1s4;s1s5;s7;s8;s2s11;s3s12s13;s2;s3s15;s4;s5;s6;s6;s9;s9;s10;s10;s1;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3801841 0.3493652 0.3170451 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= 7503 NPrTT= 38601 LenC2= 6949 LenP2D= 23938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.75D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -666.354954786017 -666.340028189786 0.014926596231 -666.329207622788 0.010820566998 -666.451933819297 -0.122726196509 -666.472594482254 -0.020660662957 -666.527096753410 -0.054502271156 -666.528580220946 -0.001483467536 -666.528885265253 -0.000305044307 -666.528911659776 -0.000026394523 -666.528917359046 -0.000005699270 -666.528894195869 0.000023163177 -666.528895041450 -0.000000845581 -666.528894954749 0.000000086701 -666.528895228360 -0.000000273612 -666.528895244014 -0.000000015654 -666.528895244549 -0.000000000535 -666.528895244631 -0.000000000082 -666.528895244649 -0.000000000019 -666.528895245 18 6.632408013497e+02 -3.644438261323e+03 1.266955206050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510268. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.09D-15 1.11D-09 XBig12= 6.67D+02 1.70D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.09D-15 1.11D-09 XBig12= 1.29D+02 2.31D+00. 87 vectors produced by pass 2 Test12= 8.09D-15 1.11D-09 XBig12= 7.64D-01 1.02D-01. 87 vectors produced by pass 3 Test12= 8.09D-15 1.11D-09 XBig12= 2.32D-04 1.66D-03. 61 vectors produced by pass 4 Test12= 8.09D-15 1.11D-09 XBig12= 6.15D-08 3.70D-05. 9 vectors produced by pass 5 Test12= 8.09D-15 1.11D-09 XBig12= 1.31D-11 3.41D-07. 2 vectors produced by pass 6 Test12= 8.09D-15 1.11D-09 XBig12= 2.38D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.767 0.000 143.928 12.882 0.000 91.618 473.226 0.000 315.968 38.501 0.000 150.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1781.200S Wed Sep 6 16:05:11 2017 -14.01702 -14.01701 -13.98438 -9.95462 -9.95444 -9.94843 -9.94818 -9.92748 -9.92746 -9.92422 -9.92401 -9.91629 -9.91629 -9.91565 -9.91563 -9.90441 -0.90282 -0.84254 -0.83700 -0.79181 -0.74285 -0.70886 -0.67895 -0.67447 -0.60751 -0.59821 -0.57862 -0.55862 -0.55714 -0.51289 -0.47987 -0.46958 -0.46254 -0.44644 -0.42094 -0.41118 -0.40538 -0.39681 -0.39598 -0.38705 -0.36721 -0.35947 -0.35794 -0.35537 -0.33378 -0.31228 -0.30939 -0.30566 -0.30335 -0.28836 -0.28449 -0.24840 -0.23385 -0.22403 -0.19793 -0.17182 -0.10323 -0.06165 -0.03512 0.02173 0.05955 0.09009 0.09496 0.09684 0.10654 0.11085 0.11966 0.12617 0.12825 0.13034 0.13390 0.14029 0.14543 0.15457 0.15530 0.16103 0.17176 0.17739 0.18654 0.18796 0.20919 0.21922 0.22172 0.22457 0.23590 0.24746 0.25138 0.25947 0.26574 0.27774 0.28946 0.29279 0.29326 0.30334 0.31548 0.32079 0.32796 0.33356 0.34301 0.34569 0.35800 0.36699 0.37118 0.37273 0.38498 0.38957 0.40203 0.40471 0.41124 0.41726 0.42476 0.43140 0.44054 0.45993 0.46425 0.46850 0.47411 0.47647 0.49315 0.49652 0.50500 0.52919 0.56287 0.56621 0.58364 0.59319 0.59407 0.62159 0.62247 0.64323 0.67316 0.69425 0.69569 0.71217 0.72369 0.74798 0.76307 0.79516 0.79887 0.84234 0.84959 0.86815 0.87610 0.91325 0.94783 0.96974 0.99921 1.00289 1.00758 1.02406 1.02940 1.06225 1.06969 1.09424 1.10174 1.13053 1.14514 1.15120 1.16457 1.18163 1.25356 1.25774 1.29416 1.33517 1.35025 1.42974 1.43188 1.45041 1.52506 1.56336 22.30459 22.39791 22.50207 22.56847 22.59606 22.59743 22.60880 22.61023 22.66582 22.67355 22.67755 22.74010 22.78983 31.50762 31.51463 31.54482 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.251315 -0.005863 -0.005861 -0.312045 -0.312044 -0.504867 0.403998 0.403993 -0.468992 -0.468991 -0.600893 -0.600892 0.063678 0.063688 -0.290214 -0.290214 0.247819 0.247822 0.212340 0.250711 0.229672 0.224694 0.224693 0.229673 0.276998 0.275694 0.275693 0.240514 0.240513 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 N N N C C C C C C C C C C C C C 0.025683 -0.005863 -0.005861 -0.064226 -0.064223 -0.041816 0.403998 0.403993 -0.014626 -0.014626 -0.325200 -0.325199 0.063678 0.063688 -0.049700 -0.049701 0.00000 -4.56746293e-01 -4.51894945e-07 -3.17930325e-01 2.44766835e+02 5.56899913e-05 1.43927695e+02 1.28823565e+01 -1.81843703e-05 9.16183075e+01 -21.8269 -9.8474 -0.0002 0.0004 0.0005 6.0431 68.5293 87.0330 173.0419 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 68.4751 86.8797 173.0402 199.6213 218.5993 262.0415 309.4918 343.7882 377.4525 407.9671 437.9044 456.6842 480.2611 494.6551 572.8721 586.0329 590.7932 601.6877 616.3092 712.3166 717.0045 767.3880 770.7165 804.8537 806.2821 837.2253 848.7005 856.0356 904.8002 911.2440 914.8896 919.5571 923.1718 936.8176 949.8715 1014.9571 1025.8226 1033.5759 1042.7919 1076.5987 1087.0177 1120.0361 1141.0297 1160.1622 1184.3068 1217.7993 1221.3141 1230.6602 1232.9665 1258.7004 1263.8620 1296.6235 1305.1708 1317.3817 1332.6223 1345.6405 1351.5561 1355.6918 1438.6645 1444.0339 1450.9341 1454.5903 1458.0759 1460.9066 1487.3584 1514.2520 1560.6842 1640.9553 2973.9631 2976.3388 3002.1110 3039.3240 3043.6128 3054.2221 3055.3504 3068.4129 3122.0048 3146.6382 3148.0541 3150.8803 3449.6014 4.7782 5.1880 5.0293 2.7772 4.4821 2.1511 3.4909 3.5002 3.9850 3.7858 3.5330 4.6561 2.7409 5.2009 3.4885 8.2267 3.4616 5.8019 1.4764 6.2025 6.0249 3.9296 4.2941 3.3214 3.8280 2.8743 1.4396 1.6865 1.8766 1.6502 4.4107 2.0181 1.7028 2.7570 1.4873 1.8776 2.6669 1.8610 2.3243 2.4674 1.7681 1.4380 1.5427 1.6228 2.4123 1.3801 1.8843 1.4110 2.9786 1.6962 1.4638 2.2121 1.3092 1.6032 1.6972 1.5336 1.3369 2.8053 2.9548 3.3528 1.1097 1.1845 3.2709 1.1595 1.1356 7.1143 8.2450 8.1076 1.0627 1.0644 1.0603 1.0871 1.0902 1.1003 1.1004 1.1051 1.0880 1.0976 1.0928 1.0929 1.0750 0.0132 0.0231 0.0887 0.0652 0.1262 0.0870 0.1970 0.2437 0.3345 0.3712 0.3992 0.5721 0.3725 0.7498 0.6745 1.6646 0.7119 1.2376 0.3304 1.8542 1.8249 1.3634 1.5028 1.2677 1.4662 1.1871 0.6109 0.7281 0.9052 0.8073 2.1752 1.0054 0.8550 1.4256 0.7906 1.1396 1.6535 1.1714 1.4891 1.6850 1.2310 1.0628 1.1834 1.2869 1.9934 1.2059 1.6560 1.2591 2.6679 1.5834 1.3776 2.1912 1.3139 1.6393 1.7758 1.6361 1.4388 3.0377 3.6033 4.1192 1.3765 1.4766 4.0971 1.4580 1.4801 9.6113 11.8323 12.8628 5.5380 5.5553 5.6304 5.9167 5.9500 6.0474 6.0526 6.1304 6.2480 6.4028 6.3808 6.3926 7.5370 0.3894 0.0061 4.2823 0.0036 0.3126 5.9467 2.1721 5.1099 6.4007 2.5177 6.2709 0.0671 1.0182 1.9513 0.0034 6.5980 2.4091 0.1344 206.2685 0.3759 4.3608 8.1221 0.0675 16.5119 0.0002 0.6441 2.5730 28.4097 13.2867 0.0046 5.8789 4.4702 54.5834 1.4440 0.0001 0.0023 12.1556 1.2956 3.1129 6.4930 15.2021 2.2323 1.2801 10.9700 0.7341 4.1439 39.8826 0.2061 6.9343 3.2917 0.0604 1.0404 5.5449 1.7819 5.8283 3.1217 2.6690 14.4819 0.9507 1.3348 4.1481 5.9278 79.7648 9.9804 24.8698 0.3586 0.1679 1.0834 51.4253 84.6300 43.0793 50.2878 65.5950 26.4438 19.7683 31.8168 3.3842 56.3471 6.2742 0.2036 2.0450 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.26 0.00 0.05 -0.05 0.00 0.05 -0.05 0.00 0.05 -0.03 0.00 -0.03 -0.03 0.00 -0.03 -0.13 0.00 0.05 -0.02 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