Gaussian 09 GINC-KIMIK2080 CBGUSER 000286681 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.1655999999998 0 1 AuxInfo=1/0/N:18,16,23,20,15,19,14,13,22,21,17,12,10,11,8,7,9,6,4,3,2,5,1/CRV:1.3,3.3,4.3,6.3,9.3,10.3,11.3,15.2,16.2,22.1/rA:39OOOOO1NN2N2NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s1s6;s2s12;s3s13;s1s14;s4s15;s6s7;s6;s17;s18s19;s8s9s19;s5s10s20;s7s8;s12;s13;s14;s15;s16;s16;s18;s2;s3;s4;s23;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13486.inp" -scrdir="/scratch/" chk=000286681.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286681 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 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 23 12 15 13 31 14 32 16 33 22 12 17 18 17 23 21 23 11 21 35 22 36 37 38 39 13 24 14 25 15 26 16 27 28 29 19 20 30 20 21 22 34 1.43 1.4608 1.4147 1.0006 1.4339 0.9856 1.4298 0.9825 1.2302 1.4806 1.4078 1.4134 1.3782 1.361 1.3906 1.3628 1.4149 1.3663 1.05 1.393 1.0017 1.0107 1.0323 1.032 1.5568 1.1181 1.5565 1.1127 1.5423 1.1088 1.5333 1.1179 1.1054 1.1075 1.4336 1.3893 1.078 1.4404 1.4336 1.4721 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 12 13 14 16 12 12 17 17 21 11 11 21 22 22 36 9 9 38 1 1 1 6 6 13 2 2 2 12 12 14 3 3 3 13 13 15 1 1 1 14 14 16 4 4 4 15 15 28 6 6 7 6 6 20 17 17 20 18 18 19 8 8 9 5 5 10 7 7 8 1 2 3 4 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 31 32 33 17 18 18 23 23 21 35 35 36 37 37 38 39 39 6 13 24 13 24 24 12 14 25 14 25 25 13 15 26 15 26 26 14 16 27 16 27 27 15 28 29 28 29 29 7 19 19 20 30 30 20 21 21 19 22 22 9 19 19 10 20 20 8 34 34 111.5482 110.3882 110.0805 110.0283 128.3861 123.813 107.5468 113.8132 118.8749 123.9499 113.7558 122.1621 124.0779 118.9748 116.5655 110.261 109.9087 105.2861 108.3174 107.3482 104.8691 113.0817 109.5933 113.1675 108.9499 111.0365 104.2397 104.5509 113.904 114.2107 107.9951 105.0259 110.4781 106.3388 112.4431 114.104 106.8844 108.3335 103.4803 114.3929 111.6924 111.3114 109.6047 109.9361 103.0159 111.8392 112.2847 109.8016 126.7822 108.1813 125.0322 109.8151 120.7577 129.4201 106.9366 115.9271 137.1342 107.4759 126.9244 125.5996 117.4784 119.3351 123.186 117.5207 124.8987 117.5787 126.9963 116.8984 116.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 15 15 15 12 12 12 31 31 31 32 32 32 33 33 33 17 17 17 18 18 18 12 12 18 18 12 12 17 17 23 23 17 17 23 23 21 21 21 21 35 35 11 11 35 35 36 36 37 37 1 1 1 6 6 6 24 24 24 2 2 2 12 12 12 25 25 25 3 3 3 13 13 13 26 26 26 1 1 1 14 14 14 27 27 27 6 6 7 7 6 6 30 30 17 17 21 21 17 17 20 20 18 18 19 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 12 12 12 15 15 15 13 13 13 14 14 14 16 16 16 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 23 23 21 21 23 23 11 11 11 11 21 21 21 21 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 6 13 24 14 16 27 12 14 25 13 15 26 15 28 29 1 13 24 1 13 24 7 19 7 19 20 30 20 30 6 19 8 34 9 19 7 34 38 39 38 39 8 19 8 19 5 20 5 20 2 14 25 2 14 25 2 14 25 3 15 26 3 15 26 3 15 26 1 16 27 1 16 27 1 16 27 4 28 29 4 28 29 4 28 29 20 21 20 21 19 22 19 22 18 22 18 22 8 9 8 9 5 10 5 10 -103.1096 19.3067 139.9299 -14.0896 109.6385 -132.1224 -80.9303 33.6933 157.1224 76.9532 -169.8774 -46.399 -66.9773 56.3388 173.3205 85.268 -33.5813 -160.8558 -88.2022 152.9485 25.674 4.2715 -176.4615 178.5843 -2.1487 176.1909 -4.6929 1.5553 -179.3286 178.4179 -0.7316 -0.2981 179.8686 -179.5251 0.7344 0.2802 -179.8854 56.6866 -58.9448 -119.2036 125.165 0.5991 -179.6712 176.155 -4.1153 -174.2361 6.2348 -1.5837 178.8872 102.5094 -16.2564 -141.6 -138.0818 103.1524 -22.1912 -12.7112 -131.4769 103.1794 2.7632 -109.5263 124.9144 120.1042 7.8147 -117.7445 -114.7459 132.9646 7.4054 -111.3474 128.7467 1.1672 2.9848 -116.921 115.4995 127.5257 7.6199 -119.9596 87.2367 -34.9502 -158.9131 -153.6704 84.1426 -39.8203 -25.8966 -148.0835 87.9536 1.9414 -177.6251 -178.7755 1.6579 -0.3377 179.5231 -179.3545 0.5062 -0.9844 179.1526 178.4426 -1.4204 -1.5892 178.6859 179.0203 -0.7046 -166.8246 12.6662 13.012 -167.4972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12633 LenP2D= 40232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.04D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00126 0.00220 0.00243 0.00264 0.00391 0.00743 0.00866 0.01250 0.01283 0.01557 0.01571 0.01656 0.01700 0.01782 0.01906 0.01944 0.02026 0.02138 0.02171 0.02939 0.03015 0.03355 0.03418 0.03973 0.04725 0.04849 0.04992 0.05039 0.05225 0.05463 0.05645 0.05960 0.06040 0.06490 0.06763 0.07295 0.07662 0.08089 0.08845 0.10432 0.11479 0.13145 0.14291 0.14480 0.15669 0.15857 0.15926 0.16001 0.16016 0.16089 0.16351 0.16913 0.17471 0.17866 0.19048 0.19874 0.20536 0.21387 0.23166 0.23313 0.23792 0.24082 0.24609 0.25068 0.25324 0.25378 0.25782 0.26495 0.26948 0.28953 0.30529 0.30926 0.31739 0.31792 0.32342 0.32731 0.32855 0.33127 0.33233 0.33314 0.33914 0.35508 0.36185 0.36258 0.37514 0.38787 0.39579 0.40270 0.40782 0.41697 0.42134 0.42258 0.42597 0.43495 0.44319 0.45497 0.45871 0.46060 0.46677 0.47357 0.47535 0.48543 0.49804 0.50227 0.50753 0.51018 0.52987 0.53443 0.83316 0.95335 RFO step: Lambda=-1.23074251D-07. 1 2 0.00096827 0.00000084 0.00000102 0.00000066 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 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.78277 2.82460 2.75837 1.89116 2.78836 1.86853 2.76667 1.87485 2.42613 2.77861 2.65657 2.63634 2.59406 2.57990 2.62073 2.56861 2.69034 2.56852 1.97387 2.60926 1.92156 1.92593 1.95293 1.94694 2.92486 2.08650 2.95293 2.08792 2.91257 2.08366 2.89316 2.09099 2.09837 2.08537 2.68799 2.65466 2.05819 2.74714 2.72699 2.79141 2.06875 1.92927 1.84899 1.91815 1.86992 2.22577 2.16125 1.89308 1.96205 2.06858 2.11320 2.08886 2.05581 2.15233 2.05161 2.07907 1.87421 1.92622 1.94938 1.92082 1.86905 1.89605 2.01735 1.86543 1.89239 1.87031 1.91592 1.92723 1.83089 1.95536 1.95989 1.92072 1.89281 1.96460 1.82431 1.90762 1.94864 1.85448 1.86494 1.88488 2.00183 1.92032 1.93152 1.94127 1.94423 1.84243 1.90374 1.91868 1.91276 2.18883 1.88365 2.21066 1.91877 2.08401 2.28038 1.87614 2.00952 2.39752 1.85307 2.22378 2.20625 2.05361 2.08411 2.14509 2.08150 2.13849 2.06319 2.23124 2.02927 2.02268 -2.14490 0.06093 2.10146 0.22644 2.37132 -1.83338 -2.33343 -0.35434 1.81570 1.74398 -2.55339 -0.38850 -0.95594 1.17199 -3.03633 1.28359 -0.83596 -2.94372 -1.76368 2.39996 0.29220 0.08161 -3.06935 3.14062 -0.01034 3.07420 -0.07427 0.01144 -3.13704 3.12479 -0.00569 0.00542 -3.13422 -3.13436 -0.02131 0.00811 -3.13544 0.05840 -2.07020 -2.83805 1.31653 0.11793 -2.99405 3.01887 -0.09310 -3.11126 0.03217 0.01005 -3.12970 1.71793 -0.31804 -2.44885 -2.41811 1.82910 -0.30170 -0.32501 -2.36098 1.79140 0.47141 -1.55784 2.63728 2.47580 0.44655 -1.64151 -1.67954 2.57439 0.48633 -2.46311 1.76397 -0.42692 -0.41458 -2.47067 1.62162 1.64567 -0.41043 -2.60132 1.03704 -1.11424 3.07126 3.08720 0.93592 -1.16176 -1.01095 3.12095 1.02328 0.00548 -3.13885 3.13755 -0.00677 -0.00782 3.11988 -3.14151 -0.01381 0.00135 -3.12653 -3.13659 0.01871 0.02035 3.13183 -3.12509 -0.01361 -3.07598 0.06371 0.04903 -3.09446 -0.00007 0.00007 0.00005 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00008 0.00004 0.00004 0.00005 -0.00004 0.00001 0.00001 0.00001 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00001 0.00002 -0.00002 0.00004 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00001 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-0.00093 -0.00084 -0.00098 -0.00071 -0.00083 -0.00075 -0.00084 -0.00095 -0.00088 -0.00061 -0.00073 -0.00066 0.00001 -0.00044 0.00011 -0.00034 0.00038 -0.00007 -0.00016 -0.00062 -0.00024 0.00021 0.00036 0.00081 0.00056 0.00042 -0.00007 -0.00021 0.00040 0.00049 -0.00014 -0.00006 -0.00011 0.00024 0.00014 0.00005 -0.00010 0.00002 -0.00009 0.00000 -0.00005 0.00002 0.00003 0.00000 -0.00008 -0.00003 -0.00023 0.00008 0.00011 0.00018 -0.00015 0.00005 0.00002 0.00002 0.00005 0.00014 -0.00003 0.00002 -0.00003 0.00001 -0.00004 0.00001 -0.00010 0.00002 -0.00002 0.00001 0.00008 -0.00002 0.00000 -0.00007 -0.00001 0.00004 -0.00003 0.00002 0.00006 0.00008 0.00005 0.00006 0.00001 -0.00006 0.00002 -0.00001 0.00023 -0.00047 0.00020 -0.00012 0.00003 0.00008 0.00015 -0.00007 -0.00074 0.00015 -0.00004 -0.00003 -0.00002 -0.00001 -0.00005 -0.00015 -0.00007 0.00012 0.00003 0.00008 -0.00003 0.00016 -0.00003 0.00005 -0.00001 -0.00006 -0.00010 -0.00008 -0.00002 -0.00016 0.00016 0.00010 -0.00004 0.00002 0.00000 0.00010 0.00011 -0.00027 0.00003 0.00003 0.00002 -0.00006 0.00005 0.00013 -0.00018 -0.00003 0.00000 0.00002 0.00002 -0.00018 0.00015 0.00012 0.00004 -0.00014 0.00021 0.00001 -0.00022 0.00000 -0.00003 0.00003 0.00010 0.00015 0.00005 -0.00005 0.00009 -0.00005 -0.00067 -0.00075 -0.00074 -0.00108 -0.00103 -0.00115 0.00085 0.00100 0.00110 0.00054 0.00048 0.00057 0.00033 0.00028 0.00037 -0.00004 -0.00017 0.00014 0.00001 -0.00036 0.00011 -0.00054 -0.00006 -0.00016 0.00000 0.00038 -0.00010 -0.00043 -0.00005 -0.00036 0.00012 0.00197 0.00283 0.00211 0.00296 0.00017 -0.00022 -0.00005 -0.00045 0.00045 0.00013 0.00029 -0.00003 -0.00033 -0.00020 -0.00023 -0.00017 -0.00004 -0.00008 -0.00024 -0.00011 -0.00014 0.00040 0.00037 0.00053 0.00021 0.00019 0.00034 0.00031 0.00028 0.00044 -0.00022 -0.00023 -0.00040 -0.00006 -0.00008 -0.00024 -0.00019 -0.00021 -0.00037 -0.00056 -0.00064 -0.00059 -0.00058 -0.00066 -0.00061 -0.00034 -0.00042 -0.00037 0.00049 -0.00021 0.00036 -0.00034 0.00083 0.00004 0.00028 -0.00050 -0.00080 -0.00003 0.00014 0.00092 0.00036 0.00076 -0.00063 -0.00023 0.00130 0.00163 0.00036 0.00070 2.78266 2.82484 2.75852 1.89120 2.78826 1.86855 2.76658 1.87485 2.42608 2.77863 2.65660 2.63634 2.59397 2.57987 2.62050 2.56870 2.69045 2.56871 1.97372 2.60931 1.92158 1.92595 1.95299 1.94708 2.92483 2.08651 2.95291 2.08793 2.91254 2.08367 2.89306 2.09101 2.09835 2.08538 2.68806 2.65464 2.05818 2.74708 2.72698 2.79144 2.06872 1.92929 1.84905 1.91823 1.86997 2.22583 2.16126 1.89301 1.96208 2.06857 2.11344 2.08839 2.05601 2.15221 2.05164 2.07915 1.87436 1.92615 1.94864 1.92097 1.86901 1.89602 2.01733 1.86542 1.89234 1.87017 1.91585 1.92735 1.83092 1.95543 1.95987 1.92088 1.89277 1.96466 1.82429 1.90756 1.94854 1.85440 1.86492 1.88472 2.00200 1.92043 1.93148 1.94129 1.94423 1.84253 1.90385 1.91841 1.91279 2.18886 1.88368 2.21060 1.91882 2.08414 2.28020 1.87612 2.00952 2.39754 1.85309 2.22360 2.20640 2.05373 2.08415 2.14494 2.08171 2.13850 2.06297 2.23123 2.02924 2.02271 -2.14480 0.06108 2.10151 0.22639 2.37141 -1.83343 -2.33410 -0.35509 1.81496 1.74290 -2.55443 -0.38965 -0.95510 1.17299 -3.03523 1.28413 -0.83547 -2.94315 -1.76334 2.40024 0.29257 0.08157 -3.06952 3.14077 -0.01033 3.07384 -0.07416 0.01091 -3.13710 3.12463 -0.00569 0.00580 -3.13432 -3.13479 -0.02137 0.00775 -3.13532 0.06037 -2.06738 -2.83594 1.31949 0.11810 -2.99427 3.01882 -0.09355 -3.11081 0.03230 0.01035 -3.12974 1.71761 -0.31824 -2.44907 -2.41828 1.82906 -0.30178 -0.32525 -2.36110 1.79126 0.47181 -1.55747 2.63781 2.47602 0.44673 -1.64117 -1.67923 2.57468 0.48677 -2.46333 1.76374 -0.42731 -0.41464 -2.47075 1.62138 1.64548 -0.41063 -2.60169 1.03648 -1.11489 3.07068 3.08662 0.93526 -1.16237 -1.01129 3.12053 1.02291 0.00597 -3.13906 3.13791 -0.00712 -0.00700 3.11992 -3.14123 -0.01431 0.00055 -3.12655 -3.13645 0.01963 0.02071 3.13259 -3.12572 -0.01384 -3.07468 0.06535 0.04939 -3.09376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000016 0.004290 0.000968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.382774e-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 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 23 12 15 13 31 14 32 16 33 22 12 17 18 17 23 21 23 11 21 35 22 36 37 38 39 13 24 14 25 15 26 16 27 28 29 19 20 30 20 21 22 34 1.4726 1.4947 1.4597 1.0008 1.4755 0.9888 1.4641 0.9921 1.2839 1.4704 1.4058 1.3951 1.3727 1.3652 1.3868 1.3593 1.4237 1.3592 1.0445 1.3808 1.0168 1.0192 1.0334 1.0303 1.5478 1.1041 1.5626 1.1049 1.5413 1.1026 1.531 1.1065 1.1104 1.1035 1.4224 1.4048 1.0891 1.4537 1.4431 1.4771 1.0947 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 12 13 14 16 12 12 17 17 21 11 11 21 22 22 36 9 9 38 1 1 1 6 6 13 2 2 2 12 12 14 3 3 3 13 13 15 1 1 1 14 14 16 4 4 4 15 15 28 6 6 7 6 6 20 17 17 20 18 18 19 8 8 9 5 5 10 7 7 8 1 2 3 4 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 31 32 33 17 18 18 23 23 21 35 35 36 37 37 38 39 39 6 13 24 13 24 24 12 14 25 14 25 25 13 15 26 15 26 26 14 16 27 16 27 27 15 28 29 28 29 29 7 19 19 20 30 30 20 21 21 19 22 22 9 19 19 10 20 20 8 34 34 110.5389 105.9394 109.9018 107.1384 127.5272 123.8306 108.4652 112.4175 118.5211 121.0775 119.6828 117.7891 123.3195 117.5486 119.1219 107.3845 110.3643 111.6912 110.0549 107.0887 108.6357 115.5859 106.8811 108.4261 107.1609 109.7742 110.4221 104.9025 112.0336 112.2937 110.0494 108.4498 112.5635 104.5251 109.2983 111.6487 106.2541 106.8534 107.9954 114.6967 110.0264 110.668 111.2264 111.3964 105.5632 109.0764 109.9323 109.5932 125.4109 107.9253 126.6614 109.9373 119.405 130.6562 107.4951 115.1369 137.3677 106.173 127.413 126.4087 117.6633 119.4108 122.9044 119.2614 122.5263 118.2123 127.8404 116.2684 115.8912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 15 15 15 12 12 12 31 31 31 32 32 32 33 33 33 17 17 17 18 18 18 12 12 18 18 12 12 17 17 23 23 17 17 23 23 21 21 21 21 35 35 11 11 35 35 36 36 37 37 1 1 1 6 6 6 24 24 24 2 2 2 12 12 12 25 25 25 3 3 3 13 13 13 26 26 26 1 1 1 14 14 14 27 27 27 6 6 7 7 6 6 30 30 17 17 21 21 17 17 20 20 18 18 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 12 12 12 15 15 15 13 13 13 14 14 14 16 16 16 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 23 23 21 21 23 23 11 11 11 11 21 21 21 21 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 6 13 24 14 16 27 12 14 25 13 15 26 15 28 29 1 13 24 1 13 24 7 19 7 19 20 30 20 30 6 19 8 34 9 19 7 34 38 39 38 39 8 19 8 19 5 20 5 20 2 14 25 2 14 25 2 14 25 3 15 26 3 15 26 3 15 26 1 16 27 1 16 27 1 16 27 4 28 29 4 28 29 4 28 29 20 21 20 21 19 22 19 22 18 22 18 22 8 9 8 9 5 10 5 -122.8937 3.4909 120.4047 12.974 135.8664 -105.0449 -133.6958 -20.3024 104.032 99.9226 -146.2988 -22.2593 -54.7715 67.1498 -173.9688 73.5445 -47.8969 -168.6627 -101.0512 137.5075 16.7416 4.6759 -175.861 179.9446 -0.5924 176.1389 -4.2556 0.6556 -179.7389 179.0372 -0.326 0.3103 -179.5774 -179.5855 -1.2211 0.4647 -179.6473 3.3462 -118.6139 -162.6084 75.4315 6.7567 -171.5463 172.9685 -5.3344 -178.262 1.8431 0.576 -179.3188 98.4302 -18.2225 -140.3085 -138.5475 104.7997 -17.2863 -18.6216 -135.2744 102.6397 27.01 -89.2577 151.1052 141.8531 25.5854 -94.0517 -96.2305 147.5018 27.8647 -141.126 101.0682 -24.4605 -23.7534 -141.5592 92.9121 94.29 -23.5158 -149.0445 59.4179 -63.8415 175.9704 176.8834 53.6241 -66.564 -57.9232 178.8175 58.6294 0.3138 -179.8426 179.7683 -0.3881 -0.4481 178.7557 -179.9951 -0.7913 0.0774 -179.1369 -179.7136 1.0721 1.166 179.4405 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 308.1655999999998 AuxInfo=1/0/N:18,16,23,20,15,19,14,13,22,21,17,12,10,11,8,7,9,6,4,3,2,5,1/CRV:1.3,3.3,4.3,6.3,9.3,10.3,11.3,15.2,16.2,22.1/rA:39OOOOO1NN2N2NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s1s6;s2s12;s3s13;s1s14;s4s15;s6s7;s6;s17;s18s19;s8s9s19;s5s10s20;s7s8;s12;s13;s14;s15;s16;s16;s18;s2;s3;s4;s23;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.226622 0.000000 3.278605 2.508523 0.000000 3.109769 5.804592 4.456788 0.000000 6.680997 8.111620 9.248406 7.952422 0.000000 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6.626237 7.213317 8.863766 7.044807 8.820297 5.188543 9.049612 9.292434 7.796070 5.346001 0.000000 5.693556 6.822523 8.662955 7.864680 3.235384 4.084360 6.147199 6.525664 5.442704 1.016843 6.813527 5.003236 6.291644 7.398479 7.139311 7.802760 4.775238 2.692353 4.128592 2.676283 5.266837 2.117296 6.812535 4.638846 6.314502 7.600446 7.700914 7.488605 8.878408 2.280222 7.778969 9.245803 6.977392 7.897927 4.732029 0.000000 7.175867 8.368978 10.103518 9.161608 2.489109 5.357665 7.025040 6.792560 5.148017 1.019161 6.354965 6.493958 7.712805 8.776028 8.585588 9.094555 5.689001 4.003909 4.661834 3.371610 5.419443 2.060792 7.396587 6.268314 7.581156 8.819632 9.247836 8.627630 10.169673 3.902293 9.326379 10.604847 8.279153 8.487207 4.218115 1.755379 0.000000 7.714758 8.937143 9.014690 8.683709 4.647728 5.992278 4.633805 2.203761 1.993498 6.688234 1.033449 7.266233 7.566880 7.751867 8.185329 7.950792 4.688998 6.139653 3.873967 5.014622 2.441354 5.319279 3.500313 8.054925 6.948555 6.919383 9.284369 6.891402 8.565161 7.187766 9.469402 8.918817 8.397958 3.896541 2.926672 7.382949 7.115530 0.000000 8.342138 9.939808 10.170912 9.174221 4.187299 6.635126 5.704636 3.393603 2.027100 6.386385 1.030277 8.004081 8.581657 8.812317 9.003574 8.686453 5.475973 6.491229 4.381728 5.203381 3.087778 5.112808 4.732020 8.700091 8.084691 8.067112 10.085218 7.639986 9.400680 7.456934 10.546127 10.195176 8.769574 5.259153 2.569611 7.200939 6.624890 1.707791 0.000000 0.4109332 0.1563515 0.1373856 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= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12516 LenP2D= 39660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.58D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1169.67464095584 -1169.78562506448 -0.110984108643 -1169.89418858485 -0.108563520368 -1168.89185464857 1.002333936278 -1169.93511210129 -1.043257452720 -1170.03322436864 -0.098112267350 -1170.03785647625 -0.004632107608 -1170.03837620970 -0.000519733449 -1170.03850566499 -0.000129455294 -1170.03854295634 -0.000037291349 -1170.03871985700 -0.000176900661 -1170.03872061203 -0.000000755032 -1170.03872011185 0.000000500185 -1170.03872230766 -0.000002195814 -1170.03872241104 -0.000000103379 -1170.03872241633 -0.000000005287 -1170.03872241651 -0.000000000186 -1170.03872241654 -0.000000000026 -1170.03872241653 0.000000000009 -1170.03872242 19 1.165557914474e+03 -6.846562675208e+03 2.456652127962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.39775116e-01 2.60702040e-01 1.16253547e+00 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 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013551265 0.017109917 0.008631974 0.019226912 -0.013374381 0.024852328 0.026845046 -0.010023399 -0.004222530 0.012434128 0.020684723 -0.014197933 -0.062946202 -0.005681054 -0.022985697 -0.012744951 0.007100486 0.010315472 0.006034563 0.001220115 0.006360881 -0.004133279 0.003198174 0.002155512 -0.009161576 0.011882138 0.011037704 0.002030221 -0.004950542 -0.003192321 -0.003450200 -0.008039383 -0.012295123 -0.013951255 0.003528283 0.001940930 -0.020634343 0.003313001 0.004378983 -0.003661877 0.001640311 -0.008988158 -0.003021757 -0.004515006 -0.009282739 0.001478617 -0.008349193 -0.007924295 -0.007398597 -0.005109048 -0.005461377 0.008466555 -0.013162893 -0.009149943 0.008249247 -0.005634453 -0.000545795 -0.006592043 0.004317392 -0.000067526 0.001076402 -0.006164316 -0.008406712 0.049796941 0.015898017 0.028288870 -0.001697216 0.002265421 0.000933239 -0.009954345 -0.008057216 -0.005762142 0.004320845 0.010184922 -0.003815769 -0.002526482 0.006307719 0.004636548 -0.008276300 -0.007111273 -0.008820277 -0.001524840 -0.006501191 0.002241482 -0.001848261 -0.002110645 0.005515518 0.005341005 0.001481038 0.005784612 -0.005164724 -0.001683235 -0.003132923 0.000962487 -0.004131836 0.000176830 0.000047786 0.004738186 0.004421715 -0.000375797 0.004177745 0.004383168 0.013128415 -0.008775175 -0.003798068 0.015313746 -0.000202541 0.002131417 -0.008709061 0.002050602 0.000761893 -0.001530804 -0.002138714 0.004457442 0.000999728 0.004617306 -0.001357190 0.062946202 0.011581901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1170.06403894837 -1170.06426717669 -0.000228228323 -1170.06426584088 0.000001335812 -1170.06426806497 -0.000002224089 -1170.06437189911 -0.000103834137 -1170.06437317994 -0.000001280832 -1170.06437170544 0.000001474496 -1170.06437421076 -0.000002505320 -1170.06437433010 -0.000000119333 -1170.06437433129 -0.000000001190 -1170.06437433176 -0.000000000475 -1170.06437433177 -0.000000000005 -1170.06437433185 -0.000000000086 -1170.06437433 13 1.164944210196e+03 -6.790559638956e+03 2.429083277459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801372 -18.783287 -18.764648 -18.755298 -18.751836 -14.077550 -14.045334 -14.040993 -14.018183 -14.003447 -13.997952 -10.032663 -10.011001 -9.990314 -9.981568 -9.973975 -9.971303 -9.965788 -9.965686 -9.960080 -9.943023 -9.938456 -9.932035 -0.981640 -0.966168 -0.962990 -0.937866 -0.931002 -0.925620 -0.916671 -0.885512 -0.847277 -0.810744 -0.771237 -0.742425 -0.719993 -0.695235 -0.690581 -0.632602 -0.614450 -0.607705 -0.585013 -0.555161 -0.547655 -0.543009 -0.531235 -0.506041 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0.83099 0.69706 0.98825 1.06168 1.03676 0.08850 0.24747 0.20018 1.15968 0.83033 0.87501 0.76948 1.08909 0.94765 0.91214 0.23116 0.21244 0.07905 1.15967 0.83045 0.87590 0.73708 1.03504 0.92400 0.99315 0.17185 0.16958 0.24174 1.15918 0.83107 0.82956 0.74227 0.92560 1.10251 1.05727 0.11540 0.34579 0.27305 1.15911 0.83131 0.82465 0.73173 1.00260 1.08488 1.05924 0.22457 0.37773 0.33191 1.15944 0.83098 0.85413 0.78930 1.02291 0.98043 1.02014 0.34685 0.20419 0.29467 1.17450 0.81398 0.75547 0.56801 0.74905 0.88835 0.88638 0.02662 0.09036 0.10524 1.17443 0.81405 0.74363 0.57099 0.86039 0.88837 0.80588 0.08742 0.15209 0.04923 1.17443 0.81401 0.74360 0.58965 0.81375 0.82017 0.91895 0.11329 0.10331 0.15989 1.17448 0.81398 0.75282 0.52876 0.90138 0.78774 0.85541 0.13108 0.05959 0.03236 1.17439 0.81418 0.74495 0.61192 0.94974 0.74955 0.89492 0.20466 0.08554 0.11161 1.17428 0.81397 0.76206 0.28607 0.87680 0.86760 0.84318 0.09769 0.11609 0.04930 1.17432 0.81410 0.75065 0.53631 0.90687 0.82249 0.87227 0.06833 0.18819 0.19308 1.17418 0.81384 0.73906 0.48932 0.90197 0.87304 0.88208 -0.00879 0.09539 0.02744 1.17423 0.81392 0.74065 0.47384 0.89155 0.87454 0.87933 -0.12668 0.09097 0.00380 1.17435 0.81398 0.76865 0.27323 0.86765 0.83928 0.85829 0.00533 0.10625 0.11515 1.17455 0.81395 0.78991 0.24864 0.87348 0.80588 0.80116 0.08310 0.12688 0.09684 1.17445 0.81421 0.78060 0.46162 0.84094 0.84982 0.86945 0.21944 0.18754 0.18170 0.51202 0.24374 0.51549 0.22819 0.50733 0.19117 0.51144 0.23040 0.51092 0.27604 0.51405 0.26766 0.51406 0.23694 0.46735 0.16356 0.48363 0.14989 0.48366 0.16324 0.51735 0.24317 0.45520 0.14481 0.49420 0.17753 0.48617 0.17071 0.48551 0.19348 0.49949 0.20865 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 36 37 38 39 O O O O O N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.287311 -0.454048 -0.469737 -0.438369 -0.337298 -0.141039 -0.106048 -0.138459 -0.381697 -0.627704 -0.503047 -0.057963 -0.146468 -0.251072 -0.037597 -0.341466 0.112963 -0.326609 0.012461 0.183847 0.177836 0.185612 -0.379764 0.244241 0.256328 0.301499 0.258167 0.213043 0.218287 0.249006 0.369088 0.366478 0.353108 0.239482 0.399990 0.328268 0.343121 0.321008 0.291864 0.00000 -1.76878731e-02 -3.37924811e-02 9.11748756e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0450 -0.0859 2.3174 2.3195 -158.6195 -114.9329 -127.4063 -15.7041 6.7960 21.0672 -24.9666 18.7200 6.2466 -15.7041 6.7960 21.0672 -50.5321 -96.8999 42.7738 3.5975 -62.2243 -20.0493 -82.4021 12.8856 37.5579 30.1589 -7142.8162 -1509.4771 -1907.2828 503.9665 583.9902 523.1574 -118.1128 227.4538 -51.9721 -1294.1020 -1428.3207 -444.8253 -30.4390 -7.7156 88.9408 0 -1170.0643743 6.087E-9 3.714E-5 -18.5620786,13.9178599,4.6442187,-11.6756379,5.0526387,15.6629684 C01 [X(C12H16N6O5)] -0.0176879 -0.0337925 0.9117488 @ -0.000060429 -0.000000366 0.000107240 0.000032455 -0.000007021 0.000023547 -0.000024973 0.000019335 -0.000017133 -0.000024523 -0.000013823 0.000009384 0.000016129 -0.000012914 -0.000001228 -0.000009556 0.000005779 0.000001963 -0.000026068 0.000018834 0.000000107 -0.000044538 0.000091807 0.000048834 0.000031364 0.000096001 0.000044093 0.000023158 0.000018606 0.000010186 -0.000051029 0.000004237 0.000074037 0.000067329 0.000041249 -0.000061739 -0.000061090 0.000012715 -0.000044039 0.000036057 -0.000011528 0.000036664 0.000022946 -0.000085915 -0.000105230 0.000000562 0.000040385 0.000016594 0.000030122 0.000009833 -0.000038743 -0.000002729 -0.000070028 0.000043622 -0.000040387 -0.000018370 0.000067985 0.000022265 0.000056076 -0.000089154 0.000058336 -0.000135937 -0.000055039 -0.000050448 -0.000013869 0.000025252 0.000037108 -0.000031820 0.000002474 -0.000003784 0.000000542 0.000004425 0.000000410 -0.000005867 -0.000003089 -0.000007633 0.000010697 -0.000006440 0.000004215 0.000012134 0.000003284 0.000012438 0.000004683 -0.000006939 0.000007179 -0.000009822 0.000012747 -0.000014342 0.000015816 0.000000292 0.000002043 -0.000012536 0.000002682 0.000002333 -0.000004582 0.000002563 0.000013829 0.000001696 0.000003286 0.000003601 0.000013043 0.000001445 -0.000022794 -0.000018287 -0.000036439 0.000014712 -0.000018708 -0.000000774 -0.000006039 -0.000000815 0.000005471 0.000012465 -0.000018315 -0.000041232 -0.000000694 0.000017056 -0.000040958 308.1655999999998 AuxInfo=1/0/N:18,16,23,20,15,19,14,13,22,21,17,12,10,11,8,7,9,6,4,3,2,5,1/CRV:1.3,3.3,4.3,6.3,9.3,10.3,11.3,15.2,16.2,22.1/rA:39OOOOO1NN2N2NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s1s6;s2s12;s3s13;s1s14;s4s15;s6s7;s6;s17;s18s19;s8s9s19;s5s10s20;s7s8;s12;s13;s14;s15;s16;s16;s18;s2;s3;s4;s23;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000286681 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H16N6O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.1655999999998 0 1 AuxInfo=1/0/N:18,16,23,20,15,19,14,13,22,21,17,12,10,11,8,7,9,6,4,3,2,5,1/CRV:1.3,3.3,4.3,6.3,9.3,10.3,11.3,15.2,16.2,22.1/rA:39OOOOO1NN2N2NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s1s6;s2s12;s3s13;s1s14;s4s15;s6s7;s6;s17;s18s19;s8s9s19;s5s10s20;s7s8;s12;s13;s14;s15;s16;s16;s18;s2;s3;s4;s23;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15159.inp" -scrdir="/scratch/" chk=000286681-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 000286681 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 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000243 0.000064 0.074344 0.023349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.066597e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2026.4677275486 262 616 262 85 85 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 39 39 39 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 0 0 0 0 308.1655999999998 AuxInfo=1/0/N:18,16,23,20,15,19,14,13,22,21,17,12,10,11,8,7,9,6,4,3,2,5,1/CRV:1.3,3.3,4.3,6.3,9.3,10.3,11.3,15.2,16.2,22.1/rA:39OOOOO1NN2N2NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s1s6;s2s12;s3s13;s1s14;s4s15;s6s7;s6;s17;s18s19;s8s9s19;s5s10s20;s7s8;s12;s13;s14;s15;s16;s16;s18;s2;s3;s4;s23;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.211813 0.000000 3.610277 2.642146 0.000000 2.853850 5.565667 4.630147 0.000000 6.791657 8.133397 9.381948 8.550631 0.000000 2.411535 3.647827 4.796267 4.893303 4.700513 0.000000 3.472408 4.591455 4.470849 4.889100 5.522843 2.469203 0.000000 5.628145 6.898216 6.850177 6.673179 4.630621 4.124165 2.447081 0.000000 6.686876 8.094481 8.637033 7.988591 2.704256 4.748497 4.219688 2.349688 0.000000 6.176581 7.385600 9.086782 8.239046 2.299507 4.346019 6.101324 6.093349 4.717840 0.000000 7.866127 9.196091 9.509193 8.943706 3.866152 6.016773 5.057400 2.741779 1.423667 6.034214 0.000000 1.472580 2.420621 3.674660 4.283403 6.124490 1.470375 3.098623 5.244598 6.168776 5.476570 7.387519 0.000000 2.429728 1.459667 2.489970 4.816705 7.130338 2.554066 3.137643 5.481471 6.801791 6.705046 7.862519 1.547766 0.000000 2.428850 2.473005 1.475539 3.867411 7.972988 3.426737 3.130800 5.562896 7.248334 7.760064 8.180036 2.466043 1.562626 0.000000 1.494717 3.166706 2.447891 2.471936 7.986342 3.496122 3.670937 6.000254 7.480888 7.578289 8.508301 2.438676 2.454667 1.541267 0.000000 2.430030 4.658803 3.413630 1.464058 8.254193 4.255147 3.819258 5.828085 7.432820 8.122822 8.327891 3.602359 3.760130 2.586747 1.530994 0.000000 3.209537 4.518162 5.096960 5.118890 4.391723 1.405798 1.372716 2.729587 3.695826 4.746525 4.833386 2.580021 3.174200 3.671477 3.947099 4.320854 0.000000 3.383028 4.600162 6.104499 5.794375 3.735406 1.395092 3.598531 4.633055 4.539590 2.986005 5.928190 2.528314 3.765337 4.777826 4.692274 5.408103 2.272641 0.000000 4.353302 5.737528 6.515352 6.132201 3.032069 2.287014 2.497868 2.443613 2.461888 3.827479 3.762997 3.720619 4.487902 5.092261 5.270221 5.523332 1.422421 2.285693 0.000000 4.439943 5.779902 7.047997 6.507666 2.422731 2.292653 3.655924 3.873855 3.254761 2.452927 4.668264 3.702066 4.773586 5.650637 5.649299 6.107490 2.319454 1.404785 1.453726 0.000000 5.475974 6.856400 7.283058 6.844667 3.253498 3.616891 2.862414 1.386829 1.359205 4.757909 2.423222 4.967997 5.517022 5.897501 6.179176 6.176274 2.418585 3.723135 1.443060 2.698616 0.000000 5.777649 7.089169 8.506557 7.738941 1.283851 3.726961 5.041502 4.754412 3.357829 1.380760 4.704659 5.072597 6.185725 7.119477 7.060859 7.475759 3.753125 2.583959 2.616178 1.477149 3.398799 0.000000 4.750268 5.886752 5.556999 5.759691 5.505917 3.623526 1.365227 1.359252 3.586539 6.572169 4.099431 4.442344 4.446468 4.325947 4.878418 4.735533 2.275423 4.510636 2.745330 4.159044 2.360299 5.339416 0.000000 2.103974 2.385475 4.266724 4.926769 6.319146 2.079416 4.128243 6.139383 6.788000 5.279393 8.079076 1.104126 2.166794 3.302879 3.171389 4.447824 3.417234 2.589857 4.333336 3.953030 5.691657 5.150481 5.445212 0.000000 3.314328 2.115864 3.076078 5.655910 6.791410 2.638124 2.828525 4.964977 6.305431 6.603510 7.282751 2.213466 1.104881 2.229906 3.384222 4.497933 2.936178 3.795571 4.153870 4.580533 5.050399 5.962085 3.989535 2.820936 0.000000 2.988206 3.366497 2.154428 4.077301 7.713300 3.518558 2.420687 4.742271 6.639551 7.822987 7.438965 2.990997 2.190076 1.102626 2.201178 2.658397 3.321691 4.913295 4.714154 5.534725 5.281253 7.008367 3.432889 3.989381 2.398239 0.000000 2.116707 3.186998 2.467675 2.728376 8.869307 4.318391 4.747970 7.099997 8.531145 8.246459 9.591158 3.049595 2.979025 2.183554 1.106504 2.182689 4.955866 5.408077 6.261049 6.496967 7.240991 7.868246 5.971962 3.475504 4.021805 3.061572 0.000000 2.690758 4.993263 3.869526 2.136034 7.534371 3.894547 2.999285 4.800792 6.476047 7.676899 7.297342 3.620412 3.832892 2.785649 2.165222 1.110409 3.629816 5.051427 4.751845 5.523730 5.234136 6.881209 3.746667 4.607660 4.341922 2.449391 3.092621 0.000000 3.400234 5.097521 3.287792 2.056258 9.251269 5.211044 4.476547 6.454008 8.248721 9.193154 9.038690 4.475312 4.321502 2.896542 2.171095 1.103530 5.190608 6.430854 6.435875 7.117707 6.975367 8.509373 5.272649 5.310862 5.020336 2.898400 2.511865 1.809037 0.000000 3.591681 4.596048 6.415533 6.100704 4.296621 2.150480 4.560469 5.722183 5.514607 2.923653 6.920777 2.763097 4.078425 5.206037 4.992651 5.860433 3.293895 1.089146 3.359494 2.270094 4.786497 3.031790 5.559888 2.372522 4.264066 5.542171 5.519260 5.684233 6.890740 0.000000 3.612016 1.000758 1.960285 5.544140 9.003054 4.426183 4.996738 7.375663 8.775703 8.333840 9.810968 3.143321 1.983547 2.357106 3.139738 4.572217 5.156569 5.487850 6.462265 6.634678 7.490237 7.988579 6.249213 3.247309 2.641172 3.303657 2.969305 5.029982 4.798678 5.529189 0.000000 4.403852 3.247871 0.988784 5.316988 9.707339 5.288154 4.570557 6.815008 8.744264 9.596759 9.498967 4.338620 3.000322 2.036717 3.248579 3.990024 5.381775 6.632433 6.780302 7.455767 7.396206 8.919288 5.491243 5.000450 3.268591 2.268285 3.404471 4.272684 3.725255 7.040565 2.567243 0.000000 2.409463 5.438428 4.982598 0.992127 7.812960 4.337964 4.729929 6.439193 7.500671 7.374666 8.551035 3.842858 4.675305 4.029648 2.591142 1.995957 4.695881 5.069007 5.590204 5.797970 6.415033 6.957272 5.656297 4.390873 5.513206 4.296126 2.928042 2.424589 2.871633 5.311852 5.587750 5.730603 0.000000 5.331704 6.309560 5.544843 5.988448 6.545908 4.538454 2.094086 2.084594 4.433257 7.666880 4.677243 5.145305 4.901875 4.500977 5.163717 4.861200 3.270713 5.537960 3.839848 5.251179 3.331989 6.428453 1.094734 6.196992 4.443338 3.463854 6.225868 3.873361 5.179019 6.562583 6.516785 5.320220 6.060328 0.000000 6.904245 8.286888 9.110712 8.386300 1.732961 4.845974 4.830403 3.288763 1.044528 3.907191 2.142579 6.312224 7.089050 7.701988 7.862763 7.928634 4.041314 4.334118 2.647609 2.944330 2.064530 2.616120 4.417835 6.779606 6.626237 7.213316 8.863766 7.044806 8.820297 5.188543 9.049612 9.292434 7.796070 5.346001 0.000000 5.693556 6.822523 8.662955 7.864681 3.235384 4.084360 6.147199 6.525664 5.442704 1.016844 6.813527 5.003237 6.291644 7.398479 7.139312 7.802760 4.775238 2.692353 4.128592 2.676283 5.266838 2.117296 6.812535 4.638847 6.314503 7.600446 7.700915 7.488606 8.878409 2.280223 7.778968 9.245803 6.977393 7.897926 4.732030 0.000000 7.175866 8.368977 10.103517 9.161608 2.489108 5.357665 7.025040 6.792560 5.148017 1.019160 6.354965 6.493958 7.712805 8.776027 8.585588 9.094555 5.689001 4.003908 4.661834 3.371609 5.419443 2.060791 7.396586 6.268314 7.581157 8.819632 9.247836 8.627630 10.169673 3.902293 9.326378 10.604847 8.279153 8.487206 4.218116 1.755379 0.000000 7.714758 8.937143 9.014690 8.683709 4.647728 5.992278 4.633805 2.203760 1.993498 6.688234 1.033449 7.266233 7.566881 7.751867 8.185328 7.950791 4.688998 6.139653 3.873967 5.014623 2.441353 5.319279 3.500313 8.054925 6.948554 6.919382 9.284369 6.891402 8.565162 7.187765 9.469402 8.918817 8.397959 3.896541 2.926672 7.382949 7.115530 0.000000 8.342137 9.939808 10.170913 9.174221 4.187299 6.635126 5.704636 3.393602 2.027101 6.386385 1.030277 8.004081 8.581658 8.812317 9.003573 8.686452 5.475973 6.491229 4.381728 5.203381 3.087778 5.112809 4.732020 8.700091 8.084691 8.067111 10.085218 7.639985 9.400680 7.456933 10.546127 10.195176 8.769574 5.259153 2.569610 7.200939 6.624890 1.707792 0.000000 C12H16N6O5 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 0 0 0 0 308.1655999999998 AuxInfo=1/0/N:18,16,23,20,15,19,14,13,22,21,17,12,10,11,8,7,9,6,4,3,2,5,1/CRV:1.3,3.3,4.3,6.3,9.3,10.3,11.3,15.2,16.2,22.1/rA:39OOOOO1NN2N2NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s1s6;s2s12;s3s13;s1s14;s4s15;s6s7;s6;s17;s18s19;s8s9s19;s5s10s20;s7s8;s12;s13;s14;s15;s16;s16;s18;s2;s3;s4;s23;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4109332 0.1563515 0.1373856 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= 14535 NPrTT= 75222 LenC2= 12516 LenP2D= 39660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.58D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1169.71836510252 -1169.81536751095 -0.097002408433 -1169.88327342154 -0.067905910587 -1169.16705302776 0.716220393783 -1170.00342041473 -0.836367386970 -1170.04683613323 -0.043415718507 -1170.06340275753 -0.016566624298 -1170.06410802366 -0.000705266126 -1170.06420843147 -0.000100407810 -1170.06422674780 -0.000018316330 -1170.06422961146 -0.000002863663 -1170.06435591290 -0.000126301440 -1170.06435812506 -0.000002212156 -1170.06435585487 0.000002270186 -1170.06435846334 -0.000002608472 -1170.06435854431 -0.000000080968 -1170.06435854556 -0.000000001251 -1170.06435854578 -0.000000000222 -1170.06435854588 -0.000000000097 -1170.06435854587 0.000000000016 -1170.06435855 20 1.164944358914e+03 -6.790559507357e+03 2.429083062349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 7.74D+02 1.58D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 4.48D+02 2.50D+00. 117 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.78D+00 1.39D-01. 117 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.53D-03 3.11D-03. 97 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.66D-07 4.07D-05. 16 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.11D-11 3.78D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 3.24D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 583 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.644 -9.052 214.644 12.143 8.413 117.003 550.375 -55.562 420.095 31.093 22.403 183.726 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5705.100S 2018-04-16T09:07:54.000+02:00 -18.80137 -18.78327 -18.76463 -18.75531 -18.75184 -14.07755 -14.04535 -14.04100 -14.01818 -14.00344 -13.99795 -10.03267 -10.01099 -9.99032 -9.98156 -9.97397 -9.97129 -9.96580 -9.96568 -9.96009 -9.94303 -9.93847 -9.93203 -0.98163 -0.96617 -0.96299 -0.93787 -0.93100 -0.92562 -0.91667 -0.88551 -0.84728 -0.81074 -0.77124 -0.74243 -0.72000 -0.69524 -0.69058 -0.63260 -0.61445 -0.60771 -0.58501 -0.55516 -0.54766 -0.54301 -0.53123 -0.50604 -0.49360 -0.49267 -0.47694 -0.47285 -0.46154 -0.45116 -0.44242 -0.43812 -0.43371 -0.42356 -0.41631 -0.40569 -0.40039 -0.39642 -0.38705 -0.38000 -0.37666 -0.36883 -0.36658 -0.35313 -0.35029 -0.32330 -0.31879 -0.30149 -0.29435 -0.27813 -0.26556 -0.26047 -0.25258 -0.25078 -0.24673 -0.23671 -0.23450 -0.22844 -0.21926 -0.21564 -0.20904 -0.16638 -0.08201 -0.05473 -0.03742 -0.00782 0.02856 0.03099 0.03984 0.05472 0.06138 0.06966 0.07584 0.08055 0.08901 0.09926 0.10390 0.10825 0.11060 0.11368 0.12211 0.13019 0.13589 0.13771 0.14547 0.14836 0.15243 0.16086 0.16263 0.17013 0.17553 0.17911 0.18758 0.19200 0.20078 0.21123 0.22474 0.23033 0.23385 0.23829 0.24187 0.25399 0.26024 0.26099 0.26875 0.27824 0.28859 0.29214 0.29883 0.30930 0.31017 0.32112 0.32819 0.33507 0.33997 0.34169 0.35043 0.35980 0.36371 0.36687 0.37395 0.38157 0.38712 0.39409 0.39728 0.40483 0.40939 0.41937 0.42365 0.42780 0.43519 0.44457 0.45615 0.46498 0.47148 0.47922 0.48669 0.48965 0.50201 0.50546 0.51115 0.53526 0.54242 0.55057 0.56457 0.58070 0.58803 0.59633 0.61638 0.61943 0.62338 0.64368 0.64843 0.67183 0.69007 0.69313 0.70352 0.72240 0.73174 0.74352 0.75912 0.77850 0.78380 0.79230 0.79765 0.80808 0.81719 0.83234 0.83897 0.84709 0.86704 0.86787 0.88522 0.90365 0.90943 0.91889 0.92908 0.95083 0.95767 0.97196 0.98571 1.00174 1.01068 1.01891 1.02238 1.03153 1.03987 1.05109 1.06072 1.06604 1.07161 1.08412 1.09893 1.13338 1.14043 1.15138 1.17343 1.19597 1.20666 1.21279 1.24158 1.26358 1.29605 1.30741 1.34408 1.38391 1.39528 1.42170 1.49760 1.50456 1.59182 1.66216 1.69046 1.69768 1.77693 1.79689 22.30827 22.40479 22.48550 22.50581 22.52912 22.55189 22.56810 22.60317 22.61720 22.63702 22.67325 22.77109 31.41838 31.43438 31.48131 31.49303 31.54724 31.58137 41.48827 41.49540 41.54032 41.54642 41.54871 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 36 37 38 39 O O O O O N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.287444 -0.454155 -0.469740 -0.438341 -0.337274 -0.141017 -0.106014 -0.138381 -0.381685 -0.627585 -0.503017 -0.057174 -0.146455 -0.251000 -0.037829 -0.341526 0.112666 -0.326817 0.012601 0.183735 0.177649 0.185545 -0.379694 0.244145 0.256266 0.301435 0.258235 0.213074 0.218294 0.249117 0.369076 0.366472 0.353122 0.239433 0.400005 0.328266 0.343133 0.321012 0.291867 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 19 20 21 22 23 O O O O O N N N N N N C C C C C C C C C C C C -0.287444 -0.085080 -0.103268 -0.085219 -0.337274 -0.141017 -0.106014 -0.138381 0.018320 0.043814 0.109862 0.186971 0.109810 0.050434 0.220406 0.089842 0.112666 -0.077700 0.012601 0.183735 0.177649 0.185545 -0.140261 0.00000 1.13037061e-01 7.47289284e-01 -5.11426423e-01 2.71643606e+02 -9.05198296e+00 2.14643919e+02 1.21431306e+01 8.41319636e+00 1.17003433e+02 -7.7757 -3.7331 -0.0007 -0.0006 -0.0002 6.2079 25.5319 26.5734 41.2742 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4711 26.3727 41.2638 60.9268 78.3716 93.5400 97.5445 107.7938 151.1173 175.4148 179.3137 193.6490 196.5322 217.7774 237.8540 251.4480 267.4781 292.3712 301.7579 306.9815 310.0395 339.5411 352.8967 366.9997 391.4808 452.5622 458.0963 487.1721 506.2174 532.4015 550.3318 552.9914 561.5269 584.9922 591.4495 622.8093 625.8781 654.2193 676.2488 718.0307 718.3060 730.9292 749.4028 776.2125 792.0335 805.3901 811.0458 828.7162 875.7098 901.5625 924.9832 933.9335 942.9420 972.8992 989.6992 1001.3428 1011.4477 1022.7596 1040.6677 1057.5445 1066.6393 1106.3835 1132.5320 1160.6900 1164.1357 1179.9304 1184.6186 1205.7367 1215.5107 1256.9993 1265.8871 1275.3574 1284.7299 1290.4861 1304.1391 1315.1974 1326.7913 1339.3345 1346.3044 1350.5804 1367.6822 1382.9910 1391.3572 1395.5324 1405.9339 1433.1258 1452.7940 1462.0259 1486.0687 1504.6489 1548.5393 1574.0674 1616.3601 1634.2908 1652.4888 2970.4566 3023.3102 3027.5656 3049.4841 3065.4796 3077.3430 3151.4494 3160.7867 3212.9275 3362.5829 3402.3880 3495.2699 3535.7812 3550.3241 3595.1836 3688.0664 6.5728 6.3261 5.4100 5.6678 5.2357 5.6575 6.0235 4.6270 5.9533 4.5884 3.7127 5.1951 5.1749 2.1696 2.1732 2.3116 4.1414 3.5557 5.9271 3.5919 2.5421 4.5521 4.7125 3.2084 3.9113 1.2092 1.3578 7.4993 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