Gaussian 09 GINC-KIMIK2063 CBGUSER 000266220 EM64L-G09RevD.01 4-Mar-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 230.1579999999999 0 1 AuxInfo=1/0/N:8,9,10,18,16,15,14,13,7,6,12,11,17,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:37OO1NN2N2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s3s6;s6;s6;s3;s5;s11;s11;s12;s13;s14s15;s1s2s12;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28226.inp" -scrdir="/scratch/" chk=000266220.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 000266220 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 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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 1 1 2 3 3 3 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 18 18 17 18 17 4 7 10 5 11 7 8 9 19 20 21 22 23 24 25 26 27 28 29 30 12 13 14 17 15 31 16 32 16 33 34 35 36 37 1.3863 1.4509 1.2094 1.3392 1.4945 1.4886 1.2719 1.432 1.5512 1.5311 1.5272 1.1233 1.1168 1.1126 1.0983 1.0936 1.0967 1.0946 1.0957 1.1036 1.1058 1.1057 1.0989 1.4129 1.4098 1.4054 1.4793 1.3922 1.089 1.3932 1.0932 1.4024 1.0908 1.0879 1.0943 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 4 4 7 3 4 7 7 7 8 8 9 3 3 3 6 6 20 6 6 6 22 22 23 6 6 6 25 25 26 3 3 3 28 28 29 5 5 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 2 1 1 1 35 35 36 1 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 7 10 10 5 11 8 9 19 9 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 13 13 14 17 17 15 31 31 16 32 32 16 33 33 15 34 34 2 12 12 35 36 37 36 37 37 116.4065 113.3062 122.4267 116.8339 118.5447 118.2191 112.3322 112.0921 105.4159 111.0327 107.6653 107.9495 116.9074 107.6551 106.6015 108.6386 109.8948 106.67 111.585 112.1254 110.7436 107.9635 106.6051 107.5664 111.5189 112.025 112.6805 107.7539 106.3376 106.1541 109.6917 112.2336 109.8685 107.4956 108.3538 109.0958 118.3619 121.29 119.9133 119.3432 120.9714 119.6832 119.7589 119.5398 120.7008 120.4877 119.0353 120.477 120.5532 119.7511 119.6957 119.9142 120.1031 119.9827 120.6015 108.8355 130.5339 109.7454 109.4745 102.6125 110.6436 112.1315 111.9254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 17 17 17 7 10 4 4 4 10 10 10 4 4 4 7 7 7 3 4 4 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 7 8 8 8 19 19 19 5 5 13 13 5 5 12 12 11 11 17 17 11 11 14 14 11 11 31 31 12 12 32 32 13 13 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 18 18 18 4 4 7 7 7 7 7 7 10 10 10 10 10 10 5 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 2 12 35 36 37 5 5 6 20 21 6 20 21 28 29 30 28 29 30 11 12 13 3 20 21 3 20 21 3 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 14 17 14 17 15 31 15 31 16 32 16 32 1 2 1 2 16 33 16 33 15 34 15 34 14 34 14 34 -0.9031 -179.1407 59.6592 -61.9578 179.0315 -156.507 -7.6387 79.4832 -43.0397 -157.1833 -71.2382 166.2389 52.0953 49.9079 -69.5149 168.9166 -162.241 78.3362 -43.2323 -170.9072 -117.222 70.3536 68.9988 -168.9889 -52.6287 -56.8383 65.174 -178.4658 -174.0278 -52.0155 64.3448 -70.1198 51.1378 171.295 56.291 177.5486 -62.2943 174.2587 -64.4837 55.6734 -169.2743 -48.4049 71.2211 64.1824 -174.9482 -55.3222 -53.6129 67.2566 -173.1174 -170.4262 10.1025 2.1058 -177.3655 170.9759 -8.7623 -1.3326 178.9292 -1.5976 178.379 177.8806 -2.1428 -143.2771 38.7189 37.2534 -140.7506 0.0298 -179.9383 179.7649 -0.2032 0.3068 -179.7258 -179.6694 0.298 0.4888 -179.4787 -179.5431 0.4894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9653 LenP2D= 30910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.44D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00288 0.00392 0.00421 0.00533 0.00739 0.00828 0.01015 0.01150 0.01620 0.01775 0.01877 0.01881 0.02054 0.02073 0.02092 0.02118 0.02121 0.02147 0.03165 0.03415 0.04740 0.04866 0.05020 0.05358 0.05484 0.05509 0.05593 0.05627 0.05715 0.06713 0.07321 0.07410 0.09852 0.10130 0.10626 0.13008 0.15553 0.15750 0.15888 0.15923 0.15999 0.15999 0.16000 0.16000 0.16002 0.16007 0.16008 0.16021 0.16027 0.16051 0.16078 0.16262 0.17549 0.18039 0.21901 0.22009 0.22430 0.23517 0.24486 0.24629 0.24834 0.25048 0.25267 0.25383 0.27466 0.27797 0.29171 0.29600 0.29807 0.31211 0.31739 0.32465 0.32802 0.33031 0.33197 0.33265 0.33526 0.33839 0.33951 0.34077 0.34225 0.34284 0.34290 0.34313 0.34331 0.34460 0.34574 0.34715 0.34951 0.35053 0.35438 0.36448 0.39038 0.40561 0.41538 0.42509 0.43986 0.44989 0.45945 0.46554 0.49723 0.58969 0.72551 0.95037 RFO step: Lambda=-1.52973787D-07. 1 2 3 0.00209568 0.00000222 0.00000000 0.00000140 0.00000004 0.00000004 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 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 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 2.67333 2.79302 2.36886 2.56707 2.78606 2.78959 2.49577 2.68833 2.94621 2.92342 2.92088 2.10134 2.08719 2.09185 2.08884 2.09197 2.08878 2.08951 2.08852 2.08763 2.08941 2.08830 2.07878 2.71000 2.69397 2.68560 2.81995 2.65660 2.06813 2.66034 2.06556 2.67762 2.07159 2.06917 2.08580 2.08510 2.07780 2.00577 2.01806 2.11344 2.15049 1.96855 1.98160 1.97284 1.94931 1.82522 1.94098 1.87986 1.88872 2.01831 1.85790 1.88359 1.89967 1.91138 1.88878 1.94148 1.95067 1.92505 1.89044 1.87343 1.87994 1.92700 1.94709 1.93745 1.88917 1.88518 1.87574 1.92176 1.92452 1.89672 1.86311 1.92425 1.93360 2.06383 2.14203 2.07396 2.08275 2.11995 2.07957 2.11039 2.06179 2.11088 2.11494 2.06349 2.10470 2.09950 2.08973 2.09387 2.08447 2.09697 2.10175 2.11642 1.93033 2.23612 1.92978 1.92747 1.82951 1.89910 1.93972 1.93800 0.02256 -3.09426 1.04748 -1.05541 3.13925 -3.06438 0.02641 1.62576 -0.48636 -2.51065 -1.46383 2.70724 0.68295 1.06263 -0.98877 -3.11127 -2.13372 2.09806 -0.02444 -3.06235 -2.75217 0.47860 1.14139 -3.05237 -0.99066 -1.06318 1.02625 3.08796 -3.10189 -1.01246 1.04925 -1.19262 0.92290 3.01378 1.01638 3.13190 -1.06040 3.08316 -1.08450 1.00638 -3.06810 -0.96661 1.12494 0.99321 3.09469 -1.09693 -1.06824 1.03325 3.12481 -3.03094 0.15728 0.02503 -3.06994 3.04691 -0.07749 -0.00501 -3.12941 -0.02697 3.12570 3.06909 -0.06143 -2.76155 0.40697 0.42658 -2.68809 -0.01386 -3.14146 3.11006 -0.01754 0.00822 -3.13517 3.13848 -0.00491 0.01234 -3.12745 3.13991 0.00012 -0.00014 -0.00001 0.00004 -0.00001 -0.00003 -0.00002 -0.00009 -0.00004 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00004 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00008 0.00006 0.00002 0.00001 -0.00007 0.00006 -0.00004 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00006 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 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-0.00012 -0.00009 -0.00005 -0.00009 0.00026 0.00031 0.00028 0.00012 0.00017 0.00013 0.00015 0.00019 0.00016 -0.00015 -0.00027 -0.00005 -0.00016 0.00014 0.00011 0.00003 0.00000 0.00003 0.00004 0.00014 0.00016 -0.00049 -0.00057 -0.00060 -0.00069 0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00004 0.00000 -0.00005 -0.00003 0.00002 0.00001 0.00006 -0.00032 0.00010 0.00004 0.00001 -0.00006 -0.00013 -0.00014 -0.00009 -0.00004 0.00004 -0.00003 -0.00007 0.00001 0.00008 0.00000 0.00001 0.00004 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00007 -0.00012 0.00004 0.00003 0.00002 0.00005 0.00004 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00017 0.00009 0.00008 0.00000 -0.00024 0.00003 -0.00006 -0.00011 0.00004 -0.00004 0.00014 -0.00016 -0.00018 0.00035 -0.00010 0.00006 0.00004 -0.00001 -0.00007 0.00007 0.00007 -0.00004 -0.00002 0.00004 -0.00005 -0.00010 0.00008 0.00001 0.00002 0.00005 -0.00004 0.00004 0.00009 -0.00014 0.00000 -0.00007 0.00005 0.00002 0.00002 -0.00009 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0.00003 0.00002 0.00003 -0.00004 -0.00011 0.00004 0.00000 0.00001 0.00002 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00007 -0.00024 0.00016 0.00007 0.00003 -0.00022 0.00016 -0.00013 -0.00020 0.00007 -0.00010 0.00019 -0.00011 -0.00031 0.00042 -0.00018 0.00013 0.00006 0.00005 -0.00008 0.00005 0.00007 -0.00007 -0.00003 0.00010 -0.00005 -0.00012 0.00009 -0.00002 0.00001 -0.00001 0.00005 0.00006 0.00003 -0.00011 -0.00002 -0.00003 0.00006 -0.00002 0.00001 -0.00006 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00011 0.00014 -0.00025 -0.00007 -0.00003 -0.00001 0.00006 0.00000 0.00004 0.00025 0.00021 0.00065 0.00064 0.00061 0.00011 0.00004 -0.00003 0.00050 0.00039 0.00003 0.00057 0.00045 -0.00058 -0.00064 -0.00069 -0.00066 -0.00072 -0.00077 0.00005 0.00073 0.00060 0.00197 0.00136 0.00140 0.00186 0.00125 0.00129 0.00182 0.00120 0.00125 -0.00013 -0.00005 -0.00012 -0.00013 -0.00005 -0.00011 0.00008 0.00016 0.00010 0.00080 0.00094 0.00084 0.00063 0.00078 0.00068 0.00060 0.00074 0.00064 0.00016 0.00036 0.00028 0.00048 -0.00010 -0.00010 -0.00022 -0.00022 -0.00016 0.00000 -0.00036 -0.00020 0.00079 0.00074 0.00099 0.00094 0.00003 -0.00023 0.00003 -0.00023 -0.00003 -0.00017 -0.00019 -0.00034 0.00009 0.00024 0.00036 0.00051 2.67301 2.79306 2.36890 2.56706 2.78598 2.78946 2.49563 2.68823 2.94614 2.92344 2.92084 2.10127 2.08720 2.09196 2.08883 2.09198 2.08883 2.08952 2.08849 2.08765 2.08939 2.08833 2.07880 2.71003 2.69393 2.68549 2.81999 2.65661 2.06814 2.66036 2.06560 2.67759 2.07159 2.06917 2.08581 2.08511 2.07780 2.00570 2.01782 2.11361 2.15056 1.96858 1.98139 1.97300 1.94918 1.82502 1.94105 1.87976 1.88891 2.01820 1.85759 1.88401 1.89949 1.91152 1.88884 1.94153 1.95059 1.92510 1.89052 1.87337 1.87990 1.92709 1.94704 1.93733 1.88926 1.88515 1.87575 1.92175 1.92457 1.89678 1.86313 1.92413 1.93359 2.06380 2.14209 2.07394 2.08275 2.11989 2.07961 2.11039 2.06177 2.11089 2.11496 2.06349 2.10468 2.09949 2.08972 2.09389 2.08446 2.09695 2.10177 2.11653 1.93047 2.23587 1.92972 1.92743 1.82950 1.89916 1.93971 1.93804 0.02281 -3.09405 1.04813 -1.05477 3.13986 -3.06427 0.02645 1.62572 -0.48586 -2.51026 -1.46380 2.70781 0.68340 1.06205 -0.98941 -3.11196 -2.13438 2.09734 -0.02521 -3.06230 -2.75144 0.47920 1.14336 -3.05101 -0.98926 -1.06132 1.02749 3.08925 -3.10007 -1.01125 1.05050 -1.19276 0.92284 3.01366 1.01625 3.13185 -1.06051 3.08324 -1.08434 1.00648 -3.06731 -0.96568 1.12578 0.99384 3.09547 -1.09626 -1.06764 1.03399 3.12545 -3.03077 0.15764 0.02532 -3.06945 3.04681 -0.07759 -0.00523 -3.12963 -0.02713 3.12570 3.06873 -0.06163 -2.76076 0.40771 0.42758 -2.68715 -0.01382 3.14150 3.11009 -0.01777 0.00820 -3.13534 3.13829 -0.00525 0.01243 -3.12721 3.14026 0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000022 0.008811 0.002096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.100126e-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 1 1 2 3 3 3 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 18 18 17 18 17 4 7 10 5 11 7 8 9 19 20 21 22 23 24 25 26 27 28 29 30 12 13 14 17 15 31 16 32 16 33 34 35 36 37 1.4147 1.478 1.2535 1.3584 1.4743 1.4762 1.3207 1.4226 1.5591 1.547 1.5457 1.112 1.1045 1.107 1.1054 1.107 1.1053 1.1057 1.1052 1.1047 1.1057 1.1051 1.1 1.4341 1.4256 1.4212 1.4923 1.4058 1.0944 1.4078 1.093 1.4169 1.0962 1.095 1.1038 1.1034 1.0995 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 4 4 7 3 4 7 7 7 8 8 9 3 3 3 6 6 20 6 6 6 22 22 23 6 6 6 25 25 26 3 3 3 28 28 29 5 5 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 2 1 1 1 35 35 36 1 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 7 10 10 5 11 8 9 19 9 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 13 13 14 17 17 15 31 31 16 32 32 16 33 33 15 34 34 2 12 12 35 36 37 36 37 37 114.9223 115.6264 121.0913 123.214 112.7897 113.5376 113.0355 111.6874 104.5773 111.2102 107.7082 108.2158 115.6407 106.4496 107.9218 108.8431 109.5142 108.219 111.2384 111.765 110.2975 108.3145 107.3398 107.7125 110.4087 111.56 111.0077 108.2417 108.0126 107.4718 110.109 110.2666 108.6742 106.7481 110.2512 110.7873 118.249 122.7291 118.8291 119.3325 121.464 119.1505 120.9164 118.1319 120.9443 121.1772 118.2291 120.5905 120.2924 119.7327 119.9701 119.4312 120.1475 120.4213 121.2621 110.5995 128.1205 110.5683 110.4356 104.8231 108.8102 111.1375 111.039 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 17 17 17 7 10 4 4 4 10 10 10 4 4 4 7 7 7 3 4 4 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 7 8 8 8 19 19 19 5 5 13 13 5 5 12 12 11 11 17 17 11 11 14 14 11 11 31 31 12 12 32 32 13 13 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 17 17 18 18 18 4 4 7 7 7 7 7 7 10 10 10 10 10 10 5 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 2 12 35 36 37 5 5 6 20 21 6 20 21 28 29 30 28 29 30 11 12 13 3 20 21 3 20 21 3 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 14 17 14 17 15 31 15 31 16 32 16 32 1 2 1 2 16 33 16 33 15 34 15 34 14 34 14 1.2925 -177.2879 60.016 -60.4705 179.8656 -175.5758 1.513 93.149 -27.8664 -143.8495 -83.8712 155.1134 39.1303 60.8843 -56.6523 -178.2629 -122.2533 120.2102 -1.4005 -175.4596 -157.6879 27.4216 65.3966 -174.8878 -56.7604 -60.916 58.7997 176.927 -177.7252 -58.0096 60.1178 -68.3322 52.8781 172.6769 58.2343 179.4446 -60.7566 176.6523 -62.1374 57.6614 -175.7893 -55.3829 64.4546 56.9065 177.3129 -62.8496 -61.2054 59.201 179.0384 -173.6598 9.0114 1.4344 -175.8944 174.5752 -4.4398 -0.2871 -179.302 -1.5451 179.0894 175.8461 -3.5194 -158.225 23.3175 24.4415 -154.016 -0.7939 180.0078 178.1933 -1.0051 0.4712 -179.6318 179.8218 -0.2811 0.7069 -179.1898 179.9033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.1579999999999 AuxInfo=1/0/N:8,9,10,18,16,15,14,13,7,6,12,11,17,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:37OO1NN2N2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s3s6;s6;s6;s3;s5;s11;s11;s12;s13;s14s15;s1s2s12;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.256420 0.000000 5.875020 4.187335 0.000000 4.988550 3.438867 1.339240 0.000000 4.028112 2.961535 2.244837 1.271926 0.000000 6.619895 4.430687 2.595715 3.199665 4.169576 0.000000 6.812680 4.821324 1.494453 2.368685 3.519652 1.551183 0.000000 6.824011 4.756012 3.212651 4.059856 4.761029 1.531135 2.560367 0.000000 5.534467 3.284351 3.092862 3.059017 3.810703 1.527192 2.553507 2.520942 0.000000 5.928582 4.477404 1.488635 2.479448 2.753315 3.274713 2.541242 3.176010 3.900815 0.000000 3.574959 3.086934 3.551115 2.321806 1.431972 5.253178 4.674692 5.996110 4.588796 4.181353 0.000000 2.331142 2.444685 4.562761 3.375094 2.443137 5.818483 5.577983 6.447636 4.857080 5.045446 1.412865 0.000000 4.713510 4.456053 4.263359 3.073793 2.476924 6.182781 5.352883 7.066394 5.638577 5.016007 1.409816 2.443446 0.000000 2.746098 3.583671 5.873773 4.626533 3.724411 7.131385 6.869090 7.824338 6.087083 6.396052 2.432538 1.405356 2.804967 0.000000 4.916266 5.148456 5.634073 4.400586 3.737792 7.413135 6.674079 8.323149 6.705705 6.363966 2.423698 2.805615 1.392221 2.420038 0.000000 4.106498 4.801602 6.321570 5.039230 4.228044 7.833281 7.340632 8.660851 6.905369 6.958854 2.804937 2.429559 2.426956 1.393198 1.402425 0.000000 1.386272 1.209422 4.639296 3.685688 2.863052 5.389431 5.515026 5.777263 4.307454 4.910365 2.517068 1.479298 3.804860 2.494463 4.284411 3.777496 0.000000 1.450910 2.659878 6.542112 5.853864 5.017200 6.870342 7.335574 6.827176 5.775693 6.425882 4.839439 3.685544 6.075429 4.158281 6.355242 5.533593 2.411626 0.000000 7.593443 5.363389 3.492926 4.085148 5.159008 1.123326 2.143459 2.156410 2.156747 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0.91703 0.89219 0.83402 -0.11556 -0.06776 0.21217 1.17434 0.81405 0.75376 0.52146 0.91560 0.93088 0.78896 0.09543 0.15881 0.21978 1.17438 0.81398 0.75650 0.53989 0.90311 0.95561 0.76066 0.06022 0.14528 0.20873 1.17441 0.81413 0.75927 0.50463 0.91532 0.93845 0.76070 0.02511 0.08638 0.22769 1.17435 0.81415 0.75305 0.51412 0.93251 0.91349 0.78589 0.16597 -0.04033 0.23760 1.17452 0.81378 0.80386 0.25011 0.85335 0.87715 0.75869 0.09521 0.09358 0.14155 1.17433 0.81432 0.75407 0.65711 0.95247 0.73425 0.96352 0.17633 0.08528 0.19138 0.51063 0.30190 0.50788 0.25363 0.51318 0.28129 0.51684 0.26801 0.51711 0.27703 0.51437 0.26269 0.51547 0.28001 0.51376 0.26524 0.50527 0.22519 0.50603 0.23813 0.50998 0.25151 0.51237 0.26568 0.51502 0.23613 0.51378 0.22629 0.51805 0.25105 0.51893 0.24661 0.51389 0.24900 0.51406 0.24889 0.51568 0.25324 1.2221 -0.1186 -0.7883 1.4591 -91.4274 -95.4818 -107.7687 4.2470 -4.5694 2.7283 6.7985 2.7442 -9.5427 4.2470 -4.5694 2.7283 -30.6782 -20.4330 -48.4343 -37.2029 23.3707 3.3366 0.7293 0.0950 -23.4910 -8.4913 -4407.0333 -1707.5900 -618.4452 -113.2617 -61.5547 -97.7511 -39.6487 25.3959 -103.7882 -1025.2763 -882.2973 -402.8233 -26.6753 6.1727 -24.4414 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 0 230.1579999999999 AuxInfo=1/0/N:8,9,10,18,16,15,14,13,7,6,12,11,17,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:37OO1NN2N2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s3s6;s6;s6;s3;s5;s11;s11;s12;s13;s14s15;s1s2s12;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326636 0.000000 6.256887 4.433764 0.000000 5.487476 3.931347 1.358433 0.000000 4.209313 2.836745 2.231475 1.320704 0.000000 8.206357 6.110160 2.567801 3.339643 4.434992 0.000000 7.658915 5.770702 1.474317 2.398196 3.572861 1.559068 0.000000 8.361571 6.109473 3.173511 4.193406 5.007605 1.547007 2.590652 0.000000 7.713807 5.686342 3.104297 3.284369 4.276107 1.545664 2.569205 2.551961 0.000000 5.969964 4.095470 1.476185 2.468917 2.632930 3.446361 2.595577 3.394693 4.143598 0.000000 3.709139 3.056334 3.515446 2.295364 1.422606 5.502198 4.693409 6.234409 5.051638 4.051711 0.000000 2.390309 2.471381 4.667825 3.578068 2.451848 6.619867 5.944365 7.160613 6.060959 4.899255 1.434071 0.000000 4.832111 4.453396 4.102691 2.780139 2.499819 5.873539 4.983159 6.882738 5.366966 4.959392 1.425585 2.461800 0.000000 2.737859 3.669525 5.943150 4.746436 3.748575 7.822378 7.139564 8.472968 7.140977 6.276534 2.464353 1.421160 2.817870 0.000000 5.003351 5.198267 5.506549 4.176556 3.777523 7.191919 6.358243 8.225756 6.549046 6.317432 2.463325 2.839833 1.405814 2.439248 0.000000 4.136364 4.888579 6.300027 4.994539 4.271622 8.078061 7.324822 8.948241 7.359565 6.886675 2.853031 2.464352 2.448174 1.407789 1.416937 0.000000 1.414667 1.253548 4.914333 4.131476 2.893176 6.804504 6.285326 7.023603 6.312798 4.756309 2.552915 1.492254 3.842303 2.512480 4.329963 3.815308 0.000000 1.478001 2.701558 6.986669 6.430352 5.178749 8.802229 8.390299 8.706440 8.363784 6.453172 4.961333 3.748943 6.194560 4.190145 6.457046 5.593810 2.438835 0.000000 9.268446 7.206635 3.452305 4.198373 5.390608 1.111982 2.130697 2.162458 2.167978 4.373437 6.393495 7.583580 6.591268 8.730215 7.875591 8.866622 7.861024 9.901456 0.000000 7.926150 6.226348 2.077435 2.442751 3.743873 2.182413 1.104495 3.527046 2.790180 3.429063 4.604950 5.967878 4.571201 7.016215 5.875615 6.988385 6.557891 8.813765 2.424839 0.000000 8.329924 6.460858 2.098422 3.234916 4.287576 2.192955 1.106961 2.812310 3.520565 2.738537 5.487298 6.726522 5.787572 7.948253 7.169642 8.148912 7.003764 9.000128 2.450783 1.791587 0.000000 7.457589 5.167234 2.965700 3.908373 4.461423 2.203172 2.927317 1.105367 2.803202 2.876700 5.711378 6.475662 6.552722 7.827278 7.875412 8.447841 6.165327 7.703071 3.096266 3.926246 3.271568 0.000000 8.919869 6.705842 3.472466 4.692053 5.495618 2.211057 2.815566 1.107021 3.525608 3.444254 6.812508 7.775101 7.457997 9.121184 8.840892 9.599579 7.616801 9.229677 2.536038 3.808234 2.584759 1.793422 0.000000 9.066402 6.774856 4.203648 5.102938 5.910344 2.191199 3.540902 1.105337 2.808901 4.452713 7.059343 7.925526 7.688959 9.204273 8.985168 9.682697 7.741162 9.339642 2.483718 4.349833 3.791087 1.780981 1.786568 0.000000 8.417086 6.339367 4.135763 4.357483 5.267030 2.191722 3.529051 2.779674 1.105719 5.030861 5.996852 6.896736 6.331340 7.942877 7.441109 8.189820 7.047337 8.964031 2.515606 3.783498 4.359540 3.109712 3.808250 2.581530 0.000000 7.906712 6.082700 3.404048 3.266274 4.359472 2.205909 2.802478 3.522165 1.105200 4.683025 4.900218 6.010549 4.921331 6.942361 6.014567 6.952279 6.513081 8.719275 2.519448 2.569645 3.807698 3.835617 4.386932 3.812526 1.791408 0.000000 6.676615 4.628976 2.838865 2.817229 3.542008 2.198584 2.865887 2.836033 1.104724 3.716877 4.294312 5.154051 4.824062 6.274410 5.990617 6.640331 5.289644 7.288665 3.098139 3.208514 3.875934 2.637997 3.848228 3.210558 1.788429 1.781860 0.000000 5.720740 4.188111 2.126951 2.792545 2.650299 4.422593 3.326060 4.467443 5.102298 1.105666 3.952784 4.736279 4.841258 6.053899 6.134863 6.658490 4.644176 6.258280 5.283188 3.968556 3.330451 3.972574 4.409105 5.539220 6.048713 5.509720 4.649469 0.000000 5.277518 3.228693 2.128487 2.767324 2.574439 3.806735 3.315633 3.536871 4.204021 1.105081 3.929040 4.508624 5.060586 5.927686 6.346632 6.719878 4.083890 5.606853 4.850338 4.157412 3.651120 2.714369 3.786302 4.464449 4.980087 4.858905 3.538459 1.774229 0.000000 6.973092 5.026618 2.104544 3.356066 3.711051 3.319927 2.643067 2.948920 4.346247 1.100045 5.130337 5.993169 5.970914 7.374576 7.349639 7.970026 5.786399 7.338470 4.110169 3.636357 2.416221 2.593567 2.682342 4.005121 5.117242 5.000824 4.122679 1.809585 1.814983 0.000000 5.804045 5.146693 3.716820 2.488896 2.721910 5.326138 4.343709 6.486445 4.949667 4.789442 2.168242 3.444988 1.094407 3.911993 2.180890 3.445808 4.716337 7.113442 5.913378 3.757491 5.109315 6.323858 7.003036 7.307323 5.958090 4.388308 4.617394 4.728492 5.100431 5.695372 0.000000 2.353499 3.892065 6.829385 5.697279 4.611425 8.699258 8.078440 9.238285 7.985572 7.017148 3.445495 2.164246 3.910818 1.093049 3.436245 2.177797 2.687564 3.692635 9.647088 8.024991 8.877515 8.511938 9.896946 9.935874 8.727670 7.855081 7.055427 6.773786 6.552228 8.107141 5.004835 0.000000 6.067654 6.277121 6.156306 4.850323 4.664437 7.683617 6.831263 8.845957 7.037943 7.094900 3.453006 3.936067 2.169492 3.433654 1.096239 2.182052 5.425959 7.529161 8.247711 6.194790 7.619177 8.604916 9.447609 9.586703 7.914734 6.360978 6.615158 6.913760 7.229854 8.079875 2.512338 4.345889 0.000000 4.764178 5.814043 7.383004 6.068682 5.365979 9.112651 8.374476 10.011990 8.338444 7.977567 3.947973 3.454269 3.441231 2.174660 2.185829 1.094959 4.685593 6.176546 9.872648 7.986752 9.201472 9.517609 10.679570 10.722867 9.132351 7.876905 7.635779 7.723600 7.802541 9.061620 4.354114 2.513971 2.519003 0.000000 2.132847 2.688295 7.116076 6.580878 5.426194 8.659234 8.442129 8.497999 8.099448 6.641064 5.254545 4.087349 6.503188 4.567304 6.796554 5.958224 2.729405 1.103757 9.760554 8.899722 9.117624 7.472857 9.106591 9.017865 8.581288 8.507232 7.000129 6.626723 5.694596 7.483833 7.402622 4.085937 7.867407 6.545138 0.000000 2.130906 2.676610 6.665090 6.302790 5.067398 8.543090 8.086401 8.316701 8.288870 5.924348 5.126326 4.115934 6.446837 4.805694 6.894296 6.189593 2.730556 1.103388 9.646575 8.610140 8.583737 7.291408 8.730440 8.991448 8.913722 8.735734 7.244531 5.672975 5.078951 6.727267 7.267874 4.477853 7.978910 6.871491 1.794746 0.000000 2.055472 3.771366 7.991926 7.386302 6.105179 9.872769 9.412696 9.799360 9.420181 7.455933 5.750348 4.444781 6.880337 4.593485 6.965279 5.947674 3.324321 1.099526 10.967385 9.797170 10.010267 8.797961 10.307939 10.439039 10.027023 9.733429 8.345894 7.177324 6.648394 8.347087 7.852670 3.883780 7.996922 6.367803 1.817281 1.815905 0.000000 0.6095294 0.2229109 0.1808408 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= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9430 LenP2D= 30023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.76D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -819.979397822573 -819.989396075001 -0.009998252428 -820.228770179708 -0.239374104707 -820.220128022929 0.008642156778 -820.325434752956 -0.105306730027 -820.340574824622 -0.015140071666 -820.343575296824 -0.003000472202 -820.344268557366 -0.000693260542 -820.344324391504 -0.000055834137 -820.344499604043 -0.000175212540 -820.344499438411 0.000000165632 -820.344499920285 -0.000000481874 -820.344500063433 -0.000000143148 -820.344500138638 -0.000000075205 -820.344500147161 -0.000000008523 -820.344500147423 -0.000000000262 -820.344500147460 -0.000000000037 -820.344500147454 0.000000000006 -820.344500147 18 8.171017934950e+02 -4.596253996138e+03 1.617343085804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.80809097e-01 -4.66605394e-02 -3.10126014e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 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 1 1 1 1 1 1 -0.019291712 0.004370791 -0.005353891 0.065397131 -0.008777336 0.016418050 0.027740167 -0.012820100 -0.010838875 0.000762706 0.016241571 0.041560635 -0.021871520 -0.009338730 -0.029677294 0.004944761 0.003600040 0.004359810 0.000999319 0.016919680 0.006511387 0.001765009 -0.006331668 -0.001775052 -0.008837551 -0.003622025 -0.002099061 -0.010590977 0.004204329 -0.006716442 0.018750512 0.000562411 -0.000667151 0.001794875 0.001262281 -0.000984633 0.008828498 0.003497764 -0.001075205 -0.004012352 -0.010841210 -0.000314586 -0.007934784 0.007897303 0.003865327 -0.010358842 0.001461153 0.002744290 -0.052865846 0.010888069 -0.012140925 -0.004365706 -0.003197626 -0.002096702 -0.004182515 0.001820760 -0.005315432 -0.001932095 -0.003562918 -0.007368696 -0.002071514 -0.002443031 0.000516128 -0.000836480 -0.002160592 -0.000783321 0.006205161 0.005173930 -0.003427385 0.002776974 -0.004846180 0.002553184 0.004948343 -0.005806327 0.002947155 -0.002237620 0.003396251 0.004940295 0.000655769 0.000996671 0.000197455 -0.000469682 -0.000503048 0.002871448 -0.002693095 0.001565267 -0.000192068 0.002435587 0.000808242 0.003116458 0.002636517 0.002916754 -0.001356342 0.000345470 -0.000385923 0.000136565 -0.001622505 0.003071891 0.000842066 -0.004689355 -0.000361946 0.001232631 0.003561497 -0.005826669 0.002779002 0.005291692 -0.003278715 -0.003156225 0.001024162 -0.006551116 -0.002252599 0.065397131 0.011535973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -820.364916926724 -820.364971753870 -0.000054827146 -820.365045356910 -0.000073603040 -820.365035646219 0.000009710691 -820.365046079099 -0.000010432880 -820.365046412715 -0.000000333615 -820.365046458758 -0.000000046044 -820.365046484185 -0.000000025427 -820.365046486696 -0.000000002510 -820.365046486760 -0.000000000064 -820.365046486768 -0.000000000009 -820.365046487 11 8.163766920467e+02 -4.513718117538e+03 1.576629528796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 -18.791361 -18.744655 -14.064818 -14.057893 -14.007476 -10.014782 -9.939841 -9.939476 -9.938663 -9.923848 -9.917710 -9.911544 -9.908637 -9.905301 -9.902442 -9.900923 -9.887172 -9.878421 -0.990473 -0.976855 -0.912527 -0.847344 -0.775983 -0.730674 -0.700034 -0.691441 -0.661727 -0.644716 -0.632450 -0.613940 -0.566135 -0.562622 -0.527440 -0.498725 -0.489623 -0.473007 -0.452378 -0.443466 -0.424517 -0.414906 -0.409339 -0.405132 -0.393356 -0.391432 -0.385279 -0.378304 -0.376841 -0.363595 -0.359566 -0.355950 -0.341368 -0.333939 -0.330345 -0.325478 -0.314141 -0.307454 -0.306101 -0.298888 -0.292750 -0.290773 -0.288492 -0.243655 -0.241972 -0.226148 -0.216085 -0.181974 -0.178728 -0.080651 -0.060192 -0.009017 0.009913 0.055322 0.071923 0.089097 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2.864996 2.908253 2.838369 2.839616 2.704453 2.980392 2.651122 3.013148 3.139420 3.119232 2.962233 3.793461 4.021803 5.070251 5.388810 57.412339 57.414578 57.406066 57.391180 57.394704 57.403170 57.404490 57.398235 57.397611 57.372268 57.395664 57.397796 57.381623 80.105609 80.061372 80.047752 105.849323 105.840744 8.163766920467D+02 PT4032.100S Sun Mar 4 06:37:37 2018 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 O O 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 H H H H H H -0.272478 -0.209578 -0.056407 0.023871 -0.186670 -0.013493 -0.418208 -0.698668 -0.709855 -0.634485 0.180238 0.142745 -0.373080 -0.318354 -0.206097 -0.250812 0.138188 -0.503057 0.187468 0.238491 0.205536 0.215149 0.205864 0.222948 0.204521 0.221003 0.269543 0.255847 0.238510 0.221949 0.248850 0.259934 0.230900 0.234452 0.237117 0.237043 0.231074 0.00000 -10.01478 -9.93984 -9.93948 -9.93866 -9.92385 -9.91771 -9.91154 -9.90864 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-0.10928 -0.24442 0.03415 0.14015 -0.47520 0.27547 0.07004 0.10028 0.30073 0.55723 -0.14508 0.15371 -1.41375 0.03152 0.15991 -0.13755 -0.44572 -0.23214 -0.23845 0.39853 -0.02149 -0.22178 -0.18146 0.29328 -0.07650 0.04316 -0.11980 0.41216 0.07465 1.61461 0.08587 -0.70026 -1.32551 0.17014 -0.17268 -0.43797 0.23723 -0.19676 0.03911 -0.64210 -0.00976 -0.63179 -0.01855 0.01678 0.13225 0.00674 0.03886 -0.02599 0.01911 0.21540 -0.03399 -0.03649 0.00113 0.01558 -0.11471 -0.00503 0.00302 -0.04006 0.00180 0.00335 -0.00364 0.01464 -0.01821 -0.01012 0.00034 0.00136 -0.00317 0.03767 0.01140 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13242 0.85928 0.95104 0.89693 1.16512 1.05978 1.18518 0.37404 0.26993 0.39967 1.13254 0.85914 0.97675 0.85853 1.08375 1.19203 1.09721 0.25765 0.38145 0.39612 1.15929 0.83103 0.83843 0.66377 0.92692 1.11220 0.99437 0.06550 0.30628 0.15557 1.16009 0.82996 0.91456 0.87086 0.84855 0.91043 1.04275 -0.01581 0.23052 0.23529 1.15983 0.83011 0.88982 0.85153 0.88615 0.95280 1.04199 0.02202 0.22706 0.27246 1.17438 0.81419 0.72843 0.53596 0.87014 0.87083 0.85730 0.06679 0.06065 0.02729 1.17435 0.81418 0.73689 0.62540 0.84423 0.88056 0.90157 0.10861 0.14589 0.17274 1.17426 0.81435 0.72456 0.69908 0.90568 0.89405 0.90432 0.20619 0.18188 0.19835 1.17425 0.81435 0.72505 0.69201 0.90807 0.91161 0.88607 0.18042 0.21124 0.17932 1.17425 0.81438 0.73821 0.68862 0.95795 0.92594 0.80708 0.19392 0.20292 0.12425 1.17440 0.81386 0.76697 0.39645 0.85620 0.90670 0.80662 0.00469 0.03318 0.16564 1.17431 0.81388 0.75001 0.47837 0.91644 0.86725 0.83259 -0.12500 -0.01754 0.16333 1.17436 0.81407 0.75303 0.53227 0.92173 0.89833 0.80017 0.08373 0.16778 0.17638 1.17441 0.81400 0.75596 0.55927 0.90813 0.90555 0.79067 0.10649 0.14528 0.15593 1.17444 0.81413 0.75790 0.52706 0.90619 0.89436 0.79745 -0.00510 0.12838 0.21590 1.17439 0.81417 0.75299 0.52730 0.92516 0.87650 0.81079 0.14811 0.02733 0.19194 1.17463 0.81383 0.80221 0.27444 0.81236 0.85978 0.76919 0.08045 0.09915 0.14664 1.17437 0.81434 0.75117 0.66591 0.97287 0.74474 0.91157 0.19655 0.09454 0.17641 0.51485 0.29211 0.51204 0.25360 0.51435 0.27142 0.51128 0.25877 0.51160 0.28559 0.51058 0.26945 0.51072 0.28206 0.51078 0.27427 0.50848 0.26085 0.50652 0.24298 0.50335 0.21746 0.51323 0.27040 0.51176 0.23364 0.51253 0.21924 0.51569 0.25819 0.51565 0.25479 0.51009 0.25245 0.51007 0.25098 0.51360 0.25822 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 O O 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 H H H H H H -0.293397 -0.235173 -0.053380 -0.027198 -0.133765 -0.005970 -0.404434 -0.702725 -0.682391 -0.627504 0.075301 0.146355 -0.321850 -0.315689 -0.210713 -0.248684 0.167314 -0.502475 0.193040 0.234365 0.214230 0.229948 0.202817 0.219970 0.207214 0.214948 0.230679 0.250500 0.279193 0.216369 0.254601 0.268235 0.226115 0.229560 0.237460 0.238951 0.228182 0.00000 7.87724047e-01 4.43338593e-01 -1.08321061e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0022 1.1269 -0.2753 2.3140 -88.5409 -98.5557 -104.2227 8.0345 -2.3359 5.8397 8.5655 -1.4492 -7.1163 8.0345 -2.3359 5.8397 -1.3424 17.8833 -34.6150 -33.7304 18.8159 5.5606 -4.2185 7.4857 -17.7229 -22.4030 -5138.1914 -1562.4658 -1034.3285 -412.2833 -272.6000 -354.3493 -265.2038 -194.7485 -344.3123 -1096.2371 -1036.2345 -398.5488 -70.4726 -18.7414 -140.4885 0 -820.3650465 5.786E-9 2.983E-5 6.3682655,-1.0774708,-5.2907946,5.9734414,-1.7366789,4.3416735 C01 [X(C13H19N3O2)] 0.787724 0.4433386 -0.1083211 @ 0.000088891 0.000065391 0.000051521 0.000043493 0.000008812 0.000009887 -0.000033071 -0.000057013 0.000003892 -0.000047611 -0.000004505 -0.000000864 0.000023745 0.000014750 0.000019458 -0.000034656 -0.000015392 -0.000001669 0.000001489 -0.000015418 -0.000008238 -0.000011414 0.000012688 0.000002451 0.000006889 0.000034484 0.000005171 0.000010231 0.000030433 0.000023291 0.000069981 0.000048847 -0.000007340 -0.000026291 0.000012647 0.000030298 -0.000043112 -0.000019351 0.000011319 0.000057547 0.000015879 -0.000006793 0.000001766 -0.000003776 -0.000021238 0.000008141 -0.000004464 0.000027946 -0.000166206 -0.000105130 -0.000074840 0.000015728 -0.000000408 -0.000003511 -0.000010587 -0.000000139 -0.000040973 -0.000020342 -0.000013925 0.000009868 0.000031403 0.000033250 -0.000017480 0.000008859 -0.000004556 0.000003517 0.000007780 0.000010033 0.000000617 0.000014288 -0.000009893 0.000002539 -0.000004226 -0.000007747 0.000004785 0.000005593 -0.000004529 -0.000018698 0.000000357 -0.000014479 -0.000016400 0.000007324 -0.000000916 -0.000000027 -0.000003645 -0.000005001 -0.000001149 -0.000006484 0.000008626 -0.000018347 0.000004646 -0.000000585 0.000001135 -0.000006796 -0.000014303 0.000006307 0.000007692 -0.000007937 0.000016575 0.000000239 -0.000000407 -0.000010533 -0.000005131 -0.000000760 0.000013967 0.000004487 0.000009039 -0.000001835 -0.000000997 0.000005755 0.000005391 230.1579999999999 AuxInfo=1/0/N:8,9,10,18,16,15,14,13,7,6,12,11,17,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:37OO1NN2N2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s3s6;s6;s6;s3;s5;s11;s11;s12;s13;s14s15;s1s2s12;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000266220 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1579999999999 0 1 AuxInfo=1/0/N:8,9,10,18,16,15,14,13,7,6,12,11,17,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:37OO1NN2N2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s3s6;s6;s6;s3;s5;s11;s11;s12;s13;s14s15;s1s2s12;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29009.inp" -scrdir="/scratch/" chk=000266220-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 000266220 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 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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| 0.000158 0.000044 0.090156 0.028398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.124073e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1300.3468074089 218 508 218 67 67 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 37 37 37 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 0 230.1579999999999 AuxInfo=1/0/N:8,9,10,18,16,15,14,13,7,6,12,11,17,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:37OO1NN2N2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s3s6;s6;s6;s3;s5;s11;s11;s12;s13;s14s15;s1s2s12;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326636 0.000000 6.256886 4.433764 0.000000 5.487475 3.931347 1.358433 0.000000 4.209312 2.836745 2.231474 1.320704 0.000000 8.206357 6.110161 2.567801 3.339644 4.434992 0.000000 7.658914 5.770702 1.474317 2.398196 3.572861 1.559069 0.000000 8.361571 6.109473 3.173512 4.193407 5.007605 1.547008 2.590652 0.000000 7.713807 5.686342 3.104297 3.284370 4.276108 1.545664 2.569205 2.551961 0.000000 5.969963 4.095470 1.476185 2.468917 2.632930 3.446361 2.595577 3.394694 4.143598 0.000000 3.709139 3.056335 3.515447 2.295364 1.422606 5.502199 4.693408 6.234410 5.051638 4.051711 0.000000 2.390308 2.471382 4.667825 3.578068 2.451848 6.619867 5.944365 7.160614 6.060960 4.899255 1.434071 0.000000 4.832111 4.453396 4.102691 2.780138 2.499820 5.873539 4.983158 6.882738 5.366966 4.959392 1.425585 2.461800 0.000000 2.737859 3.669526 5.943150 4.746436 3.748576 7.822378 7.139563 8.472969 7.140978 6.276534 2.464353 1.421159 2.817870 0.000000 5.003351 5.198268 5.506550 4.176555 3.777524 7.191920 6.358243 8.225756 6.549047 6.317432 2.463326 2.839833 1.405815 2.439248 0.000000 4.136364 4.888580 6.300028 4.994539 4.271623 8.078062 7.324822 8.948242 7.359566 6.886675 2.853031 2.464352 2.448174 1.407789 1.416937 0.000000 1.414666 1.253548 4.914332 4.131476 2.893176 6.804504 6.285325 7.023604 6.312798 4.756309 2.552915 1.492254 3.842303 2.512481 4.329963 3.815309 0.000000 1.478002 2.701557 6.986669 6.430352 5.178749 8.802229 8.390298 8.706440 8.363784 6.453172 4.961333 3.748943 6.194560 4.190146 6.457047 5.593810 2.438835 0.000000 9.268445 7.206635 3.452306 4.198373 5.390607 1.111981 2.130697 2.162458 2.167977 4.373437 6.393495 7.583580 6.591268 8.730215 7.875591 8.866621 7.861023 9.901456 0.000000 7.926149 6.226348 2.077436 2.442751 3.743873 2.182413 1.104494 3.527045 2.790180 3.429063 4.604950 5.967879 4.571201 7.016215 5.875616 6.988385 6.557891 8.813765 2.424838 0.000000 8.329923 6.460859 2.098422 3.234917 4.287576 2.192955 1.106961 2.812311 3.520566 2.738537 5.487299 6.726522 5.787572 7.948253 7.169642 8.148913 7.003764 9.000128 2.450783 1.791587 0.000000 7.457588 5.167233 2.965700 3.908373 4.461422 2.203172 2.927317 1.105367 2.803201 2.876700 5.711378 6.475662 6.552721 7.827278 7.875412 8.447841 6.165326 7.703070 3.096267 3.926246 3.271569 0.000000 8.919868 6.705842 3.472465 4.692053 5.495617 2.211057 2.815566 1.107020 3.525607 3.444254 6.812508 7.775101 7.457996 9.121183 8.840892 9.599579 7.616800 9.229676 2.536038 3.808233 2.584759 1.793422 0.000000 9.066402 6.774856 4.203648 5.102939 5.910343 2.191200 3.540903 1.105337 2.808900 4.452714 7.059343 7.925527 7.688958 9.204273 8.985169 9.682697 7.741162 9.339642 2.483719 4.349833 3.791087 1.780981 1.786568 0.000000 8.417085 6.339366 4.135763 4.357483 5.267030 2.191722 3.529051 2.779674 1.105718 5.030862 5.996852 6.896737 6.331340 7.942877 7.441109 8.189820 7.047336 8.964030 2.515605 3.783498 4.359541 3.109712 3.808249 2.581530 0.000000 7.906711 6.082700 3.404048 3.266274 4.359472 2.205908 2.802478 3.522164 1.105200 4.683025 4.900218 6.010550 4.921331 6.942362 6.014568 6.952280 6.513081 8.719275 2.519447 2.569645 3.807698 3.835617 4.386932 3.812526 1.791408 0.000000 6.676614 4.628975 2.838865 2.817229 3.542008 2.198584 2.865887 2.836033 1.104725 3.716877 4.294312 5.154051 4.824061 6.274410 5.990617 6.640331 5.289644 7.288664 3.098139 3.208514 3.875934 2.637997 3.848227 3.210558 1.788429 1.781860 0.000000 5.720740 4.188111 2.126951 2.792545 2.650299 4.422593 3.326059 4.467443 5.102298 1.105665 3.952784 4.736279 4.841258 6.053899 6.134864 6.658491 4.644176 6.258280 5.283188 3.968555 3.330450 3.972574 4.409104 5.539220 6.048712 5.509720 4.649469 0.000000 5.277518 3.228693 2.128487 2.767325 2.574439 3.806736 3.315633 3.536872 4.204022 1.105081 3.929040 4.508624 5.060586 5.927686 6.346632 6.719878 4.083890 5.606852 4.850339 4.157412 3.651121 2.714368 3.786301 4.464450 4.980087 4.858905 3.538458 1.774229 0.000000 6.973091 5.026619 2.104543 3.356067 3.711051 3.319927 2.643067 2.948921 4.346247 1.100046 5.130338 5.993169 5.970914 7.374577 7.349640 7.970027 5.786399 7.338470 4.110169 3.636357 2.416221 2.593567 2.682342 4.005121 5.117243 5.000824 4.122679 1.809585 1.814984 0.000000 5.804045 5.146693 3.716820 2.488896 2.721911 5.326138 4.343709 6.486445 4.949667 4.789443 2.168242 3.444989 1.094408 3.911993 2.180890 3.445808 4.716337 7.113442 5.913378 3.757491 5.109316 6.323858 7.003036 7.307323 5.958090 4.388308 4.617394 4.728492 5.100432 5.695373 0.000000 2.353499 3.892066 6.829385 5.697279 4.611426 8.699258 8.078440 9.238286 7.985573 7.017149 3.445496 2.164246 3.910818 1.093050 3.436245 2.177797 2.687564 3.692635 9.647088 8.024992 8.877515 8.511938 9.896946 9.935874 8.727670 7.855082 7.055427 6.773787 6.552228 8.107142 5.004835 0.000000 6.067653 6.277121 6.156306 4.850322 4.664438 7.683617 6.831262 8.845957 7.037944 7.094900 3.453006 3.936067 2.169492 3.433654 1.096239 2.182052 5.425960 7.529162 8.247711 6.194791 7.619177 8.604915 9.447609 9.586703 7.914734 6.360979 6.615158 6.913760 7.229855 8.079876 2.512337 4.345890 0.000000 4.764178 5.814044 7.383004 6.068682 5.365980 9.112651 8.374476 10.011991 8.338444 7.977567 3.947973 3.454270 3.441232 2.174660 2.185829 1.094959 4.685594 6.176546 9.872648 7.986752 9.201472 9.517609 10.679569 10.722867 9.132351 7.876906 7.635779 7.723600 7.802541 9.061621 4.354114 2.513972 2.519004 0.000000 2.132847 2.688295 7.116076 6.580878 5.426193 8.659234 8.442129 8.497999 8.099449 6.641064 5.254545 4.087349 6.503188 4.567304 6.796554 5.958224 2.729405 1.103756 9.760554 8.899722 9.117624 7.472857 9.106591 9.017865 8.581288 8.507233 7.000129 6.626723 5.694596 7.483833 7.402623 4.085937 7.867407 6.545138 0.000000 2.130906 2.676610 6.665090 6.302790 5.067398 8.543091 8.086401 8.316702 8.288871 5.924348 5.126326 4.115934 6.446837 4.805694 6.894296 6.189593 2.730556 1.103387 9.646576 8.610141 8.583737 7.291408 8.730440 8.991448 8.913722 8.735735 7.244531 5.672975 5.078951 6.727267 7.267875 4.477852 7.978910 6.871491 1.794745 0.000000 2.055472 3.771366 7.991925 7.386302 6.105179 9.872769 9.412695 9.799361 9.420181 7.455934 5.750347 4.444780 6.880336 4.593484 6.965279 5.947673 3.324321 1.099527 10.967385 9.797169 10.010267 8.797961 10.307938 10.439039 10.027022 9.733430 8.345894 7.177324 6.648394 8.347087 7.852670 3.883780 7.996922 6.367803 1.817281 1.815905 0.000000 C13H19N3O2 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 0 230.1579999999999 AuxInfo=1/0/N:8,9,10,18,16,15,14,13,7,6,12,11,17,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:37OO1NN2N2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s3s6;s6;s6;s3;s5;s11;s11;s12;s13;s14s15;s1s2s12;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6095294 0.2229109 0.1808408 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= 10731 NPrTT= 54391 LenC2= 9430 LenP2D= 30023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.76D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -819.987061527804 -819.769361123969 0.217700403835 -820.135584097846 -0.366222973877 -820.294581932888 -0.158997835042 -820.329498855627 -0.034916922738 -820.362505042475 -0.033006186848 -820.364027211331 -0.001522168856 -820.364770558552 -0.000743347221 -820.364941511168 -0.000170952615 -820.364952682990 -0.000011171822 -820.365016960627 -0.000064277637 -820.365016859363 0.000000101265 -820.365017238460 -0.000000379097 -820.365017276359 -0.000000037900 -820.365017341834 -0.000000065475 -820.365017349677 -0.000000007843 -820.365017350010 -0.000000000332 -820.365017350088 -0.000000000078 -820.365017350091 -0.000000000004 -820.365017350 19 8.163769079692e+02 -4.513718159324e+03 1.576629426595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 402653184 MDV= 117564753 LenX= 117564753 LenY= 117516788 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186780. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 7.87D+02 1.87D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 3.99D+02 4.29D+00. 111 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 8.57D-01 5.97D-02. 111 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 3.37D-04 1.29D-03. 66 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 2.67D-08 8.95D-06. 8 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 2.38D-12 1.23D-07. 1 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 7.84D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 519 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.222 -18.350 194.814 -19.920 4.841 110.418 524.814 -46.930 357.118 -56.518 8.041 175.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2408.500S Sun Mar 4 06:50:03 2018 -18.79136 -18.74466 -14.06481 -14.05789 -14.00747 -10.01479 -9.93984 -9.93948 -9.93866 -9.92385 -9.91771 -9.91154 -9.90864 -9.90530 -9.90244 -9.90092 -9.88717 -9.87842 -0.99048 -0.97685 -0.91253 -0.84734 -0.77598 -0.73067 -0.70003 -0.69144 -0.66173 -0.64472 -0.63245 -0.61394 -0.56614 -0.56262 -0.52744 -0.49873 -0.48962 -0.47301 -0.45238 -0.44346 -0.42452 -0.41491 -0.40934 -0.40513 -0.39335 -0.39143 -0.38528 -0.37830 -0.37684 -0.36360 -0.35957 -0.35595 -0.34137 -0.33394 -0.33035 -0.32548 -0.31414 -0.30745 -0.30610 -0.29889 -0.29275 -0.29077 -0.28849 -0.24366 -0.24197 -0.22615 -0.21609 -0.18197 -0.17873 -0.08065 -0.06019 -0.00902 0.00991 0.05532 0.07193 0.08909 0.09358 0.10328 0.10669 0.10824 0.11341 0.11772 0.12553 0.12971 0.13425 0.13978 0.14698 0.14944 0.15987 0.16379 0.16951 0.17541 0.18223 0.18325 0.18410 0.19233 0.19452 0.19923 0.20228 0.21877 0.21972 0.22601 0.23016 0.23873 0.24249 0.25619 0.26122 0.26676 0.26756 0.27703 0.27955 0.28351 0.28923 0.29663 0.30130 0.30931 0.32086 0.32505 0.33126 0.33356 0.34332 0.35001 0.35546 0.35921 0.36747 0.37874 0.38251 0.39137 0.39908 0.40390 0.41164 0.41862 0.41929 0.42647 0.44335 0.44967 0.45249 0.47092 0.47328 0.47573 0.48927 0.49835 0.51433 0.52475 0.53265 0.56282 0.59110 0.59740 0.62049 0.63659 0.65417 0.66495 0.68404 0.68512 0.69623 0.71127 0.72238 0.73469 0.76161 0.78525 0.80037 0.82357 0.84064 0.85139 0.86655 0.88076 0.90504 0.92876 0.94144 0.95806 0.96194 0.97071 0.99231 1.00404 1.03434 1.04004 1.04377 1.05555 1.07056 1.07645 1.10067 1.11295 1.11706 1.12318 1.12906 1.15461 1.15921 1.16865 1.20376 1.21954 1.22956 1.24048 1.26129 1.28130 1.31185 1.33146 1.38637 1.46537 1.50194 1.51776 1.68389 1.73804 22.27919 22.47221 22.50910 22.51441 22.54998 22.58209 22.60125 22.61109 22.63140 22.66203 22.67764 22.69612 22.78056 31.36804 31.49924 31.57871 41.51738 41.56834 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 O O 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 H H H H H H -0.293374 -0.235167 -0.053315 -0.027225 -0.133769 -0.006126 -0.404426 -0.702566 -0.682349 -0.627512 0.075357 0.146342 -0.321807 -0.315683 -0.210758 -0.248634 0.167225 -0.502452 0.193084 0.234391 0.214208 0.229885 0.202781 0.219955 0.207216 0.214943 0.230666 0.250498 0.279178 0.216352 0.254560 0.268239 0.226142 0.229550 0.237449 0.238947 0.228192 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 O O N N N C C C C C C C C C C C C C -0.293374 -0.235167 -0.053315 -0.027225 -0.133769 0.186957 0.044174 -0.049944 -0.029523 0.118516 0.075357 0.146342 -0.067246 -0.047445 0.015384 -0.019084 0.167225 0.202136 0.00000 8.57171699e-01 4.50602140e-02 -3.03177150e-01 2.71222164e+02 -1.83498157e+01 1.94813604e+02 -1.99198110e+01 4.84074546e+00 1.10417896e+02 -8.8539 -0.0007 -0.0005 0.0005 5.0344 5.3250 16.7864 25.2138 39.0719 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6023 25.0155 39.0599 53.6586 68.7692 94.1221 102.4458 114.4445 123.6317 151.3712 179.7751 194.3621 221.1901 227.8790 241.9947 250.2879 262.2190 307.0119 317.2768 342.2560 364.1249 368.7966 400.8861 422.9124 440.0421 490.7435 536.7845 559.1986 582.5000 637.7366 676.3459 679.6905 750.2881 764.5422 771.8777 779.3979 820.4970 877.0749 884.3174 900.7085 921.2536 923.9249 957.6465 964.1916 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