Gaussian 09 GINC-KIMIK2023 CBGUSER 000263874 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 210.16989999999993 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,9,8,11,12,5,4,7,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.2,16.2/rA:34NN2N2CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;;;s1s4;s2s5s6;s4s5;s4;s5s9;s1;s11;s12;s12;s13;s14;s15s16;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10281.inp" -scrdir="/scratch/" chk=000263874.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263874 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 4 4 4 4 5 5 5 5 6 6 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 3 6 11 3 7 6 8 9 18 7 8 10 19 7 20 21 22 23 10 24 25 26 27 12 28 29 13 14 15 30 16 31 17 32 17 33 34 1.3958 1.5128 1.4853 1.246 1.5034 1.5577 1.5551 1.5567 1.0949 1.5562 1.5547 1.5563 1.0961 1.5877 1.104 1.1055 1.0986 1.0963 1.5548 1.1005 1.0986 1.0987 1.1006 1.5113 1.1151 1.1185 1.4017 1.4026 1.3983 1.0883 1.3969 1.0915 1.3981 1.0887 1.3991 1.0893 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 3 3 6 3 1 6 6 6 8 8 9 7 7 7 8 8 10 1 1 1 4 4 7 2 2 2 5 5 6 4 4 4 5 5 22 4 4 4 10 10 24 5 5 5 9 9 26 1 1 1 12 12 28 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 11 11 7 2 8 9 18 9 18 18 8 10 19 10 19 19 4 7 20 7 20 20 5 6 21 6 21 21 5 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 12 28 29 28 29 29 13 14 14 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 108.2372 116.4268 118.4921 112.2196 114.6779 102.6496 106.4419 114.0102 101.4022 115.8883 114.9063 102.5824 106.4581 113.726 101.3643 116.1753 114.9922 111.5411 101.6677 112.4871 102.7457 113.0371 114.4565 113.455 102.7094 109.1841 103.0573 112.823 115.1966 94.4634 113.8621 113.6258 114.1188 113.5934 107.0748 103.5388 110.7317 112.5067 111.3736 112.1316 106.659 103.5151 112.4561 110.7223 112.2043 111.4226 106.6234 114.3228 106.6224 108.0476 111.3717 110.0463 106.0232 120.1719 120.0538 119.7739 120.0057 120.287 119.7067 120.0233 119.9499 120.0267 120.1607 119.8545 119.9847 120.1617 119.832 120.0063 119.8745 120.0908 120.0346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 6 11 3 3 3 11 11 11 3 3 3 6 6 6 7 3 3 3 8 8 8 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 8 8 8 18 18 18 8 8 8 10 10 10 19 19 19 7 7 7 10 10 10 19 19 19 7 7 7 8 8 8 19 19 19 1 1 1 4 4 4 20 20 20 4 4 4 24 24 24 25 25 25 1 1 28 28 29 29 11 11 14 14 11 11 13 13 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 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 16 16 16 16 3 3 6 6 6 6 6 6 11 11 11 11 11 11 3 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 2 4 7 20 4 7 20 12 28 29 12 28 29 1 5 6 21 1 7 20 1 7 20 1 7 20 5 22 23 5 22 23 5 22 23 10 24 25 10 24 25 10 24 25 2 6 21 2 6 21 2 6 21 4 22 23 4 22 23 4 22 23 9 26 27 9 26 27 9 26 27 2 5 21 2 5 21 2 5 21 5 26 27 5 26 27 5 26 27 13 14 13 14 13 14 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 7.6926 144.1311 -114.688 -5.8005 117.0881 109.913 -141.1995 -18.3109 -77.0107 159.4648 45.8713 54.8546 -68.6698 177.7367 -5.8652 112.0971 1.5906 -121.1303 73.4874 -34.7047 -158.5833 179.5975 71.4054 -52.4732 -52.6583 -160.8503 75.2711 54.6968 -64.1658 172.8826 -55.2524 -174.1151 62.9334 179.6189 60.7563 -62.1952 -72.1179 168.4127 49.1623 34.8861 -84.5834 156.1663 160.6694 41.2 -78.0503 -75.7738 34.5188 159.391 178.1773 -71.5302 53.342 50.5112 160.8038 -74.324 -54.5539 64.1006 -172.7661 55.381 174.0355 -62.8312 -179.2402 -60.5857 62.5475 71.7054 -49.6206 -168.7857 -35.2165 -156.5425 84.2925 -161.3815 77.2925 -41.8725 2.6816 -115.428 121.262 118.2189 0.1092 -123.2007 -118.8494 123.0409 -0.269 0.1928 121.6882 -118.8347 119.2211 -119.2835 0.1936 -121.3396 0.1557 119.6329 -109.4192 70.8293 11.5105 -168.241 128.7889 -50.9627 -179.6194 0.0984 0.1328 179.8506 179.755 -0.4204 0.0024 179.8271 -0.1745 179.7777 -179.894 0.0582 -0.0966 179.9561 -179.9211 0.1317 0.0803 -179.9917 -179.8718 0.0562 0.0554 -179.8726 -179.9974 0.0745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8630 LenP2D= 28913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.76D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00362 0.00425 0.00638 0.00753 0.01462 0.01540 0.02062 0.02089 0.02097 0.02105 0.02108 0.02111 0.02115 0.02119 0.02216 0.02269 0.02642 0.03090 0.03269 0.04112 0.04204 0.04296 0.04446 0.04835 0.05051 0.05147 0.05288 0.05463 0.05516 0.05701 0.06183 0.06348 0.06431 0.06777 0.06788 0.07128 0.07207 0.08040 0.08231 0.09202 0.10086 0.10174 0.10340 0.11908 0.13239 0.15994 0.15999 0.16001 0.16003 0.16024 0.16857 0.18564 0.21231 0.21965 0.22004 0.22086 0.22412 0.22739 0.23543 0.24150 0.24422 0.24770 0.25378 0.26650 0.27118 0.27794 0.28634 0.31274 0.31469 0.31923 0.32356 0.32553 0.33163 0.33347 0.33635 0.33653 0.33842 0.33863 0.33995 0.34144 0.34250 0.34526 0.34674 0.34915 0.34978 0.35013 0.36000 0.38199 0.41694 0.41702 0.45430 0.45857 0.45915 0.51485 0.72134 RFO step: Lambda=-9.11036173D-08. 1 2 0.00097368 0.00000065 0.00000088 0.00000079 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 A64 A65 A66 A67 A68 A69 A70 A71 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.66086 2.80594 2.77272 2.45794 2.88801 2.94723 2.93852 2.94917 2.08324 2.94048 2.94066 2.94749 2.07945 2.98487 2.08968 2.08484 2.08465 2.08632 2.98010 2.08721 2.08911 2.08818 2.08765 2.89309 2.09092 2.08865 2.67578 2.68205 2.67384 2.07433 2.66774 2.07300 2.67052 2.07103 2.67580 2.07098 2.07082 1.95886 2.07381 2.19181 1.91520 1.95934 1.77379 1.86556 1.98566 1.78147 2.03569 1.99571 1.77767 1.87004 1.97096 1.77347 2.03989 2.00605 1.99297 1.75188 1.93136 1.79717 1.96670 2.01164 1.97923 1.83720 1.86908 1.80370 1.95595 2.01843 1.65337 1.98067 1.96792 1.98273 1.96597 1.90473 1.80090 1.93038 1.95385 1.94239 1.96329 1.87402 1.80083 1.95736 1.92503 1.96612 1.93967 1.87552 1.98610 1.90657 1.84366 1.91702 1.92926 1.87709 2.10959 2.09632 2.07727 2.10579 2.08671 2.09069 2.10227 2.08262 2.09830 2.09427 2.09353 2.09538 2.09790 2.09188 2.09339 2.08887 2.09742 2.09690 0.06781 2.86833 -1.96972 -0.06009 2.07242 1.54052 -2.83305 -0.70053 -1.69432 2.43966 0.42516 1.05671 -1.09250 -3.10700 -0.04008 1.95982 0.00053 -2.15657 1.26101 -0.62084 -2.79918 3.12145 1.23960 -0.93873 -0.94184 -2.82369 1.28116 0.96986 -1.09475 3.01145 -0.95565 -3.02026 1.08594 3.13940 1.07479 -1.10220 -1.26515 2.93919 0.85008 0.58983 -1.48901 2.70506 2.80409 0.72525 -1.36386 -1.38268 0.59688 2.78172 3.04593 -1.25770 0.92714 0.81958 2.79914 -1.29920 -0.96088 1.10206 -3.00407 0.96817 3.03112 -1.07501 -3.11720 -1.05425 1.12280 1.23281 -0.88760 -2.97727 -0.62474 -2.74515 1.44836 -2.84472 1.31805 -0.77163 0.03497 -2.04545 2.09386 2.09464 0.01422 -2.12965 -2.03988 2.16289 0.01902 0.02162 2.13610 -2.04127 2.09213 -2.07658 0.02924 -2.08720 0.02728 2.13310 -2.13380 1.00952 0.00969 -3.13017 2.07824 -1.06162 -3.13567 0.00437 0.00421 -3.13893 3.13687 -0.00465 -0.00302 3.13864 -0.00303 3.14051 3.14011 0.00047 0.00066 -3.13756 -3.14100 0.00397 0.00061 -3.14110 3.14025 -0.00146 0.00057 -3.14091 3.13878 -0.00270 0.00012 -0.00009 -0.00002 0.00000 -0.00003 0.00004 0.00003 -0.00003 -0.00002 0.00005 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00004 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 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-0.00001 -0.00016 -0.00008 0.00005 -0.00010 -0.00002 0.00011 -0.00014 -0.00005 0.00007 0.00018 0.00002 0.00018 0.00012 -0.00004 0.00012 0.00014 -0.00002 0.00014 -0.00013 -0.00011 -0.00020 -0.00015 -0.00012 -0.00022 -0.00013 -0.00010 -0.00020 0.00009 0.00003 0.00005 0.00013 0.00007 0.00010 -0.00005 -0.00012 -0.00009 0.00007 0.00000 0.00005 0.00003 -0.00003 0.00001 0.00007 0.00000 0.00005 -0.00179 -0.00167 -0.00170 -0.00157 -0.00174 -0.00161 0.00010 0.00011 -0.00003 -0.00002 -0.00006 0.00008 0.00007 0.00020 -0.00004 0.00002 -0.00005 0.00001 -0.00004 -0.00001 -0.00018 -0.00015 0.00007 0.00008 0.00001 0.00002 -0.00003 -0.00004 -0.00006 -0.00007 2.66131 2.80571 2.77270 2.45803 2.88802 2.94729 2.93866 2.94910 2.08320 2.94065 2.94067 2.94748 2.07942 2.98454 2.08976 2.08485 2.08460 2.08626 2.98013 2.08718 2.08907 2.08812 2.08762 2.89312 2.09096 2.08866 2.67575 2.68197 2.67377 2.07429 2.66770 2.07298 2.67049 2.07100 2.67572 2.07096 2.07079 1.95872 2.07368 2.19188 1.91520 1.95923 1.77386 1.86555 1.98566 1.78144 2.03572 1.99565 1.77772 1.86999 1.97096 1.77341 2.03989 2.00611 1.99294 1.75210 1.93143 1.79718 1.96662 2.01149 1.97924 1.83723 1.86898 1.80378 1.95582 2.01855 1.65330 1.98058 1.96793 1.98265 1.96600 1.90488 1.80089 1.93039 1.95385 1.94232 1.96329 1.87409 1.80083 1.95731 1.92508 1.96612 1.93960 1.87559 1.98617 1.90661 1.84362 1.91700 1.92921 1.87709 2.10945 2.09646 2.07727 2.10579 2.08671 2.09068 2.10225 2.08267 2.09827 2.09427 2.09353 2.09538 2.09794 2.09186 2.09339 2.08885 2.09745 2.09689 0.06809 2.86806 -1.97004 -0.06030 2.07219 1.54083 -2.83262 -0.70013 -1.69362 2.44030 0.42579 1.05673 -1.09253 -3.10704 -0.04029 1.96001 0.00061 -2.15660 1.26124 -0.62085 -2.79897 3.12167 1.23958 -0.93853 -0.94171 -2.82380 1.28128 0.96977 -1.09469 3.01136 -0.95575 -3.02020 1.08585 3.13938 1.07493 -1.10221 -1.26521 2.93922 0.85002 0.58984 -1.48892 2.70507 2.80408 0.72532 -1.36387 -1.38284 0.59680 2.78177 3.04583 -1.25771 0.92725 0.81944 2.79909 -1.29913 -0.96070 1.10208 -3.00388 0.96829 3.03108 -1.07489 -3.11706 -1.05427 1.12295 1.23268 -0.88770 -2.97748 -0.62488 -2.74527 1.44814 -2.84485 1.31796 -0.77182 0.03506 -2.04543 2.09391 2.09478 0.01429 -2.12956 -2.03993 2.16277 0.01893 0.02169 2.13610 -2.04122 2.09216 -2.07661 0.02925 -2.08713 0.02728 2.13315 -2.13560 1.00785 0.00799 -3.13175 2.07651 -1.06323 -3.13558 0.00448 0.00418 -3.13895 3.13682 -0.00457 -0.00295 3.13884 -0.00307 3.14053 3.14006 0.00048 0.00062 -3.13757 -3.14118 0.00383 0.00068 -3.14102 3.14025 -0.00144 0.00054 -3.14095 3.13872 -0.00277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000015 0.004631 0.000974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.218823e-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 1 2 2 4 4 4 4 5 5 5 5 6 6 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 3 6 11 3 7 6 8 9 18 7 8 10 19 7 20 21 22 23 10 24 25 26 27 12 28 29 13 14 15 30 16 31 17 32 17 33 34 1.4081 1.4848 1.4673 1.3007 1.5283 1.5596 1.555 1.5606 1.1024 1.556 1.5561 1.5597 1.1004 1.5795 1.1058 1.1032 1.1032 1.104 1.577 1.1045 1.1055 1.105 1.1047 1.531 1.1065 1.1053 1.416 1.4193 1.4149 1.0977 1.4117 1.097 1.4132 1.0959 1.416 1.0959 1.0958 -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 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 A70 A71 3 3 6 3 1 6 6 6 8 8 9 7 7 7 8 8 10 1 1 1 4 4 7 2 2 2 5 5 6 4 4 4 5 5 22 4 4 4 10 10 24 5 5 5 9 9 26 1 1 1 12 12 28 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 11 11 7 2 8 9 18 9 18 18 8 10 19 10 19 19 4 7 20 7 20 20 5 6 21 6 21 21 5 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 12 28 29 28 29 29 13 14 14 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 112.2345 118.8205 125.5814 109.7331 112.2619 101.6307 106.8885 113.7697 102.0708 116.6362 114.3456 101.853 107.1455 112.9274 101.6124 116.8773 114.9383 114.189 100.3756 110.659 102.9702 112.6837 115.2583 113.4013 105.2638 107.0903 103.3446 112.0675 115.6475 94.7309 113.4843 112.7533 113.6018 112.6416 109.133 103.184 110.6028 111.9473 111.2907 112.4881 107.3736 103.1801 112.1485 110.2959 112.6504 111.1351 107.4592 113.795 109.2385 105.6342 109.8369 110.5385 107.5491 120.8709 120.1102 119.0188 120.6528 119.5595 119.7877 120.451 119.3251 120.2238 119.9927 119.9506 120.0566 120.201 119.8561 119.9426 119.6833 120.1733 120.1434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 6 11 3 3 3 11 11 11 3 3 3 6 6 6 7 3 3 3 8 8 8 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 8 8 8 18 18 18 8 8 8 10 10 10 19 19 19 7 7 7 10 10 10 19 19 19 7 7 7 8 8 8 19 19 19 1 1 1 4 4 4 20 20 20 4 4 4 24 24 24 25 25 25 1 1 28 28 29 29 11 11 14 14 11 11 13 13 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 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 16 16 16 3 3 6 6 6 6 6 6 11 11 11 11 11 11 3 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 2 4 7 20 4 7 20 12 28 29 12 28 29 1 5 6 21 1 7 20 1 7 20 1 7 20 5 22 23 5 22 23 5 22 23 10 24 25 10 24 25 10 24 25 2 6 21 2 6 21 2 6 21 4 22 23 4 22 23 4 22 23 9 26 27 9 26 27 9 26 27 2 5 21 2 5 21 2 5 21 5 26 27 5 26 27 5 26 27 13 14 13 14 13 14 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 3.8853 164.3432 -112.8565 -3.4431 118.741 88.265 -162.3216 -40.1376 -97.0774 139.7822 24.3596 60.545 -62.5954 -178.018 -2.2965 112.2892 0.0306 -123.5624 72.2503 -35.5717 -160.3812 178.846 71.024 -53.7855 -53.9635 -161.7855 73.405 55.569 -62.7244 172.5432 -54.7546 -173.048 62.2195 179.8743 61.581 -63.1515 -72.4878 168.403 48.706 33.795 -85.3142 154.9887 160.6627 41.5536 -78.1435 -79.2217 34.1988 159.3808 174.5187 -72.0607 53.1212 46.9586 160.3791 -74.4389 -55.0546 63.1435 -172.1204 55.4722 173.6703 -61.5936 -178.6022 -60.4041 64.332 70.6351 -50.8555 -170.5852 -35.7949 -157.2855 82.9849 -162.9906 75.5188 -44.2109 2.0035 -117.1959 119.9692 120.0142 0.8148 -122.0201 -116.8762 123.9244 1.0895 1.2388 122.3894 -116.9561 119.8703 -118.979 1.6754 -119.5875 1.5631 122.2176 -122.2579 57.8412 0.5551 -179.3457 119.0746 -60.8263 -179.6608 0.2505 0.2411 -179.8476 179.7296 -0.2667 -0.173 179.8307 -0.1737 179.9381 179.9152 0.027 0.0377 -179.7687 -179.966 0.2276 0.0349 -179.9716 179.923 -0.0835 0.0324 -179.9611 179.8386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.16989999999993 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5.209229 7.087362 7.685345 2.376768 3.520799 0.000000 2.931210 3.594458 2.857013 5.236553 5.633938 3.761419 4.145872 5.792109 6.192942 6.443876 2.749312 2.177791 3.435691 1.096983 3.922914 2.180680 3.446448 5.529207 6.208683 3.610564 4.249129 5.484082 6.882907 7.186391 6.017878 6.436972 7.505089 3.817096 2.811277 4.342506 0.000000 5.723045 7.552639 6.780051 6.626228 8.287202 5.865753 7.175677 7.999868 7.165885 8.285063 4.742347 3.450031 2.179793 3.921868 1.095939 3.440923 2.179351 6.263856 9.280629 5.044951 7.274648 8.086182 8.801055 7.739657 6.491338 8.306222 9.273368 4.732281 5.398351 2.507406 5.018843 0.000000 5.138157 5.809020 5.290735 7.035226 7.560513 5.570589 6.029272 7.881433 7.666446 8.022228 4.731766 3.448211 3.917603 2.175849 3.439683 1.095915 2.180618 7.274512 8.197795 4.966796 5.778740 7.767199 8.951953 8.651983 7.158004 7.759148 9.125708 5.596579 4.963601 5.015288 2.509481 4.347412 0.000000 6.209015 7.475522 6.853725 7.603234 8.701120 6.420531 7.319207 8.799508 8.083004 8.830800 5.470041 3.939112 3.443375 3.444149 2.180511 2.182706 1.095830 7.571262 9.543765 5.560980 7.133220 8.836469 9.761010 8.891124 7.365154 8.604626 9.908993 5.941669 5.944069 4.348457 4.351937 2.512870 2.513268 0.000000 1.0078095 0.2800446 0.2584547 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8567 LenP2D= 28570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.02D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -706.660451900139 -706.707205149375 -0.046753249236 -706.838291312797 -0.131086163422 -706.176316722168 0.661974590629 -706.835097730198 -0.658781008030 -706.919473386397 -0.084375656199 -706.919648341433 -0.000174955036 -706.919895227685 -0.000246886252 -706.919903689529 -0.000008461844 -706.919978526189 -0.000074836660 -706.919978220054 0.000000306135 -706.919978943945 -0.000000723891 -706.919979045784 -0.000000101840 -706.919979055443 -0.000000009658 -706.919979055876 -0.000000000434 -706.919979056132 -0.000000000256 -706.919979056123 0.000000000009 -706.919979056 17 7.038879303604e+02 -4.048993261989e+03 1.435195048805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.39821459e-02 -1.57801885e+00 -1.96075141e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003339429 -0.024901409 -0.010471519 -0.030173313 0.019613327 -0.049982602 0.035098852 0.019845128 0.046136692 -0.001181805 -0.001048641 -0.004389976 -0.000652868 -0.001373063 -0.000374591 -0.010219481 -0.001366732 0.004988270 -0.000265535 -0.011583359 0.008506738 0.006778787 0.002686178 -0.000922643 0.000105684 -0.005586053 0.005295927 -0.004157636 0.003771767 -0.004164150 -0.003675035 0.002874810 0.020389095 -0.007099278 0.000454618 0.009381606 -0.001118825 -0.004229821 0.001429679 -0.001364938 0.009086740 -0.000294077 0.003436770 -0.010675980 -0.002004235 0.003792537 0.008236260 -0.005646218 0.007264249 -0.002560528 -0.007197265 0.001661355 -0.002664578 0.003421222 -0.000402384 0.002508362 -0.002066203 0.001499951 0.000831501 0.002155663 -0.001234959 0.002850298 0.001481194 0.003527691 0.002581099 0.000834156 -0.004642993 -0.003779939 -0.001227331 -0.002203594 -0.001212238 0.001644961 0.004029695 -0.002457110 -0.001106544 0.001936975 0.000896236 -0.004026746 -0.002961268 0.000403772 0.000587324 0.002278441 0.003624477 -0.004609016 -0.006161159 -0.003164319 -0.006179196 -0.002759539 -0.003688207 0.003988124 -0.001666520 0.002642230 0.001122652 0.001627483 -0.004665743 -0.000905265 0.001968861 0.003230243 -0.002361989 0.003594372 -0.001179327 -0.003433738 0.049982602 0.010032375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -706.929919332918 -706.929965633604 -0.000046300686 -706.929963882096 0.000001751507 -706.929965902316 -0.000002020219 -706.929965918007 -0.000000015691 -706.929965930139 -0.000000012133 -706.929965930444 -0.000000000305 -706.929965930448 -0.000000000004 -706.929965930459 -0.000000000010 -706.929965930 9 7.033368061791e+02 -4.013228177928e+03 1.417647778490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -14.063044 -14.038720 -14.010629 -9.943022 -9.940782 -9.927712 -9.919851 -9.912381 -9.911917 -9.911293 -9.910947 -9.909117 -9.907909 -9.906274 -9.898836 -9.897481 -9.892046 -0.979054 -0.825187 -0.800640 -0.778683 -0.701592 -0.691563 -0.678774 -0.660445 -0.636911 -0.629473 -0.559665 -0.550001 -0.543986 -0.529834 -0.494840 -0.491335 -0.467010 -0.461584 -0.445907 -0.433441 -0.422198 -0.413861 -0.401521 -0.384352 -0.379239 -0.376725 -0.359563 -0.346380 -0.342017 -0.334417 -0.322925 -0.311996 -0.310793 -0.306848 -0.302410 -0.297456 -0.291318 -0.285755 -0.277486 -0.261701 -0.231602 -0.228348 -0.205173 -0.185742 -0.057485 -0.045424 -0.040840 0.072277 0.080675 0.084058 0.088483 0.091114 0.097727 0.107821 0.110995 0.115133 0.118793 0.119704 0.128127 0.134904 0.141116 0.143791 0.150547 0.153036 0.159863 0.163115 0.170378 0.173889 0.185241 0.186889 0.194544 0.197219 0.210808 0.217865 0.222378 0.229734 0.235426 0.247074 0.262138 0.269594 0.274982 0.277056 0.280738 0.285629 0.289164 0.302917 0.310524 0.318766 0.325803 0.339000 0.343243 0.348095 0.355307 0.360990 0.365221 0.369452 0.379001 0.387737 0.392501 0.398161 0.401517 0.406814 0.420779 0.426988 0.430481 0.436053 0.443287 0.448349 0.453121 0.458842 0.467368 0.471252 0.479610 0.494887 0.498989 0.507361 0.527722 0.530793 0.541445 0.555993 0.584808 0.604116 0.613453 0.622064 0.628022 0.640963 0.656661 0.677168 0.698398 0.705651 0.724669 0.752341 0.759141 0.793781 0.828445 0.852087 0.871420 0.891906 0.909092 0.921033 0.924233 0.943509 0.967628 0.990157 1.005579 1.017368 1.023125 1.034952 1.061034 1.085838 1.089915 1.103411 1.110304 1.142195 1.168064 1.175116 1.197001 1.212249 1.218871 1.230713 1.254227 1.313615 1.315831 1.339818 1.397913 1.410379 1.450296 1.472592 1.490849 1.607355 22.301228 22.452736 22.528526 22.550613 22.582100 22.593693 22.615607 22.633673 22.650353 22.664750 22.669886 22.675716 22.679854 22.771047 31.337094 31.506221 31.559479 22.048126 22.045714 22.046790 15.957140 15.957986 15.956546 15.955466 15.955894 15.955184 15.956189 15.956118 15.958106 15.954792 15.958214 15.958306 15.958261 15.956837 1.976255 1.952882 1.335467 1.544353 1.603150 1.614555 1.606462 1.515163 1.427187 1.686305 1.522623 1.467573 1.646124 1.455333 1.357265 1.380444 1.061441 1.076032 1.137932 1.110136 1.266139 1.326581 1.407281 1.234503 1.196874 1.193569 1.281975 1.385306 1.237361 1.309075 1.029450 1.262187 1.364219 1.304495 1.356852 1.341649 1.369157 1.417760 1.278570 1.775616 1.133179 1.205554 2.102764 1.875933 2.059511 1.400230 1.519426 1.484257 1.578246 1.390204 1.237595 1.220437 1.196251 1.886153 1.117239 1.197161 1.356066 1.301739 1.129718 1.206933 1.343971 1.323296 1.375337 1.372324 1.418378 1.451222 1.386449 1.318002 1.536855 1.475886 1.582383 1.553645 1.353231 1.421083 1.238162 1.389784 1.513936 1.618958 1.252067 1.447922 1.225969 1.281582 1.479423 1.495519 1.553791 1.593862 1.632547 1.632204 1.752885 2.004825 1.998392 1.854187 1.655351 1.668868 1.728803 1.606548 1.914275 1.686666 1.694531 1.883231 2.276637 1.901509 2.193746 1.915658 2.155557 2.311012 2.496374 2.608848 2.238701 2.563140 1.870205 2.108583 1.973777 1.956020 1.872824 1.972710 1.977435 1.834814 1.754266 2.062619 1.845830 2.400545 1.741094 1.792764 2.912389 1.687125 1.935447 1.905680 1.959727 2.360304 2.244737 2.434998 2.079166 2.457184 2.481652 2.301042 2.645385 2.740353 2.896046 2.953890 2.978944 2.956386 2.979416 2.990385 2.974849 3.073694 3.082663 3.060030 2.974981 2.864065 2.826189 2.757255 2.728851 2.646803 2.623099 2.890435 2.876670 2.783379 2.807538 3.006783 2.744681 2.716521 2.992328 3.166141 3.221467 3.073705 3.641582 2.945818 3.103142 3.692452 57.408729 57.421526 57.410658 57.406398 57.415167 57.410785 57.404202 57.414830 57.384624 57.388357 57.383115 57.378731 57.376292 57.381555 80.107431 80.057934 80.051009 7.033368061791D+02 PT2655.500S Tue Mar 6 06:48:37 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.141220 -0.081901 -0.016134 -0.166652 -0.142758 -0.143384 -0.318524 -0.526710 -0.464892 -0.467781 -0.574086 0.456942 -0.425079 -0.366618 -0.226708 -0.231844 -0.241674 0.249483 0.259491 0.263536 0.259319 0.261103 0.228904 0.233255 0.206096 0.209999 0.236350 0.221420 0.245067 0.240405 0.265759 0.230773 0.233869 0.234195 0.00000 -9.92771 -9.91985 -9.91238 -9.91192 -9.91129 -9.91095 -9.90912 -9.90791 -9.90627 -9.89884 -9.89748 -9.89205 -0.97905 -0.82519 -0.80064 -0.77868 -0.70159 -0.69156 -0.67877 -0.66044 -0.63691 -0.62947 -0.55966 -0.55000 -0.54399 -0.52983 -0.49484 -0.49133 -0.46701 -0.46158 -0.44591 -0.43344 -0.42220 -0.41386 -0.40152 -0.38435 -0.37924 -0.37673 -0.35956 -0.34638 -0.34202 -0.33442 -0.32293 -0.31200 -0.31079 -0.30685 -0.30241 -0.29746 -0.29132 -0.28576 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15938 0.83085 0.83653 0.71986 1.04004 0.87328 1.10407 0.25271 0.06700 0.29687 1.16015 0.82989 0.91585 0.85347 0.88277 1.05207 0.86078 0.15677 0.27262 0.11945 1.16033 0.82975 0.93938 0.81531 0.91307 0.91786 0.92104 0.18235 0.14398 0.19563 1.17439 0.81406 0.72775 0.57467 0.84833 0.87204 0.87765 0.04471 0.08418 0.14556 1.17438 0.81409 0.72885 0.57348 0.86238 0.89435 0.84346 0.10336 0.12917 0.01173 1.17439 0.81404 0.73223 0.58154 0.87200 0.87632 0.83782 0.09406 0.08614 0.03439 1.17445 0.81392 0.73732 0.62048 0.87818 0.77177 0.92666 0.07956 0.08219 0.23348 1.17431 0.81418 0.72291 0.64959 0.89338 0.88053 0.88054 0.19952 0.19167 0.11572 1.17433 0.81423 0.72278 0.63884 0.88946 0.88585 0.86976 0.16926 0.15506 0.13289 1.17433 0.81424 0.72307 0.63585 0.90589 0.83816 0.90059 0.21360 0.08244 0.17520 1.17427 0.81416 0.72969 0.70698 0.80583 0.96718 0.88472 0.08221 0.24518 0.13794 1.17442 0.81400 0.75787 0.38399 0.83894 0.89968 0.83918 0.01296 -0.19319 0.00267 1.17440 0.81406 0.75242 0.54931 0.85513 0.90314 0.85101 0.16486 0.14472 0.21727 1.17439 0.81405 0.75219 0.56030 0.85149 0.92046 0.84000 0.13578 0.20244 0.11548 1.17442 0.81416 0.75608 0.51989 0.84763 0.91713 0.83748 0.11851 0.14241 0.09018 1.17442 0.81415 0.75619 0.52351 0.84782 0.90529 0.84903 0.10832 0.06268 0.18284 1.17443 0.81418 0.75573 0.53435 0.85979 0.89394 0.84718 0.18803 0.01232 0.16038 0.51805 0.24241 0.51605 0.22561 0.51578 0.22161 0.51621 0.23156 0.51309 0.22904 0.51453 0.25824 0.51549 0.25618 0.51556 0.27817 0.51554 0.27508 0.51554 0.25301 0.51407 0.26726 0.50709 0.24215 0.51607 0.25457 0.51305 0.23003 0.51597 0.25709 0.51574 0.25516 0.51571 0.25441 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.180576 -0.103839 -0.018690 -0.163343 -0.135255 -0.102940 -0.318021 -0.522347 -0.452448 -0.463377 -0.548163 0.469487 -0.426327 -0.366571 -0.217887 -0.224261 -0.240312 0.239537 0.258340 0.262614 0.252229 0.257873 0.227227 0.228331 0.206270 0.209386 0.231445 0.218669 0.250760 0.229362 0.256914 0.226934 0.229103 0.229877 0.00000 6.97093877e-02 -1.66762041e+00 -1.66237919e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1772 -4.2387 -0.4225 4.2634 -93.1186 -109.0165 -97.2095 3.3531 -2.3430 -3.4953 6.6629 -9.2350 2.5721 3.3531 -2.3430 -3.4953 17.1012 -37.2675 -21.1653 36.6265 -15.5953 -32.8436 13.6736 2.2422 -6.5954 -1.7967 -4370.8580 -1093.4542 -603.1779 92.0447 -143.7826 160.5950 -38.7472 0.4178 -26.4227 -878.1119 -835.8955 -268.6799 -14.1391 -6.1268 53.5474 0 -706.9299659 3.446E-9 3.765E-5 4.9537351,-6.8660044,1.9122693,2.4929695,-1.7419564,-2.5986543 C01 [X(C14H17N3)] 0.0697094 -1.6676204 -0.1662379 @ -0.000007815 -0.000221864 -0.000022668 -0.000031410 -0.000031983 -0.000025010 0.000000967 0.000139014 -0.000029573 0.000009068 -0.000037260 -0.000006438 -0.000043759 -0.000000536 -0.000016958 0.000038795 0.000167264 0.000046786 0.000098218 -0.000032121 0.000006308 -0.000082247 0.000012451 0.000034842 0.000022616 -0.000014838 0.000019662 -0.000003385 -0.000001684 -0.000023580 -0.000034318 0.000017489 -0.000009463 0.000031650 0.000029143 -0.000037967 0.000008136 0.000005019 0.000010979 -0.000009618 -0.000029346 0.000007660 -0.000013443 0.000021790 0.000023947 -0.000001173 -0.000027427 0.000018209 -0.000007602 0.000012299 0.000016584 -0.000008615 0.000009488 -0.000010569 0.000009254 -0.000011075 -0.000007158 0.000001607 -0.000024100 -0.000026690 -0.000007729 -0.000006338 -0.000014995 0.000000583 -0.000003915 -0.000029160 0.000014268 0.000007828 -0.000017168 0.000002752 0.000007506 -0.000002326 -0.000003729 0.000004944 0.000014174 0.000004217 -0.000011395 0.000020265 0.000012748 -0.000016251 0.000000587 -0.000003164 -0.000005130 0.000016952 -0.000001038 0.000014623 -0.000001240 0.000005898 0.000019347 0.000002439 0.000009447 -0.000001630 -0.000004175 -0.000002523 0.000015580 0.000018112 -0.000001083 -0.000009755 0.000008402 -0.000007573 0.000002863 0.000019229 210.16989999999993 AuxInfo=1/0/N:17,15,16,13,14,10,9,8,11,12,5,4,7,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.2,16.2/rA:34NN2N2CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;;;s1s4;s2s5s6;s4s5;s4;s5s9;s1;s11;s12;s12;s13;s14;s15s16;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000263874 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H17N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.16989999999993 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,9,8,11,12,5,4,7,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.2,16.2/rA:34NN2N2CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;;;s1s4;s2s5s6;s4s5;s4;s5s9;s1;s11;s12;s12;s13;s14;s15s16;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10954.inp" -scrdir="/scratch/" chk=000263874-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000263874 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000550 0.000140 0.075425 0.029648 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.111756e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1185.3136181958 204 476 204 61 61 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 34 34 34 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 0 210.16989999999993 AuxInfo=1/0/N:17,15,16,13,14,10,9,8,11,12,5,4,7,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.2,16.2/rA:34NN2N2CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;;;s1s4;s2s5s6;s4s5;s4;s5s9;s1;s11;s12;s12;s13;s14;s15s16;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.249908 0.000000 1.408065 1.300686 0.000000 2.556343 3.487564 3.495893 0.000000 3.363569 2.577950 3.398380 2.288823 0.000000 1.484837 2.470125 2.402011 1.559610 2.459816 0.000000 2.354660 1.528271 2.317265 2.456235 1.556035 1.579524 0.000000 3.009052 3.106637 3.379964 1.554996 1.556133 2.414176 2.416093 0.000000 3.870509 4.354160 4.695058 1.560634 2.457929 2.506422 2.951180 2.422513 0.000000 4.282794 3.902500 4.653622 2.458691 1.559743 2.972989 2.506991 2.414845 1.576999 0.000000 1.467259 3.589417 2.475358 3.494484 4.773782 2.625436 3.775087 4.201546 4.835918 5.546286 0.000000 2.511834 4.348069 3.398272 4.348112 5.617053 3.233112 4.384072 5.322357 5.389179 6.156830 1.530960 0.000000 3.625022 5.599341 4.714071 4.857625 6.480474 4.021997 5.375413 6.080617 5.721673 6.750932 2.563859 1.415960 0.000000 3.097106 4.275687 3.484605 5.172759 5.962045 3.781261 4.517359 5.995136 6.076793 6.571474 2.557007 1.419277 2.443160 0.000000 4.816839 6.567381 5.782321 6.003910 7.506703 5.070578 6.302899 7.286589 6.652297 7.645984 3.866607 2.459651 1.414937 2.825935 0.000000 4.428395 5.477078 4.827266 6.257993 7.059437 4.877381 5.584041 7.211309 6.956769 7.484034 3.858040 2.457258 2.821693 1.411705 2.446199 0.000000 5.144533 6.517866 5.831386 6.623103 7.765693 5.435494 6.395118 7.787894 7.219092 7.981974 4.374218 2.843282 2.449131 2.451318 1.413180 1.415972 0.000000 2.840599 4.286905 3.998594 1.102403 3.342801 2.243580 3.449580 2.273844 2.251520 3.451976 3.337500 4.241524 4.526569 5.310474 5.752118 6.384339 6.577217 0.000000 4.127170 2.787617 3.816361 3.341658 1.100396 3.441286 2.228493 2.276109 3.458819 2.256331 5.576129 6.468645 7.435987 6.684366 8.454575 7.796935 8.617849 4.350509 0.000000 2.141525 3.244647 3.140657 2.232796 3.285287 1.105808 2.282170 3.402364 2.724246 3.394706 2.837705 2.898272 3.448364 3.386209 4.296774 4.242885 4.641010 2.716183 4.282435 0.000000 3.158597 2.131610 3.047975 3.270467 2.219980 2.284856 1.103247 3.394740 3.349162 2.710027 4.461510 4.747696 5.687631 4.625046 6.405277 5.478419 6.315150 4.279166 2.696788 2.528973 0.000000 2.701975 2.817917 2.840185 2.236542 2.238998 2.696703 2.705645 1.103152 3.435856 3.430802 3.819859 5.130189 6.028645 5.790510 7.308909 7.109494 7.782351 2.690729 2.689168 3.785722 3.790541 0.000000 4.052834 4.137543 4.438805 2.228199 2.227823 3.424592 3.424171 1.104033 2.691794 2.675598 5.136631 6.292749 6.939996 7.049512 8.163557 8.253058 8.755948 2.689441 2.697918 4.326036 4.312962 1.798390 0.000000 4.725162 5.315025 5.603805 2.206494 3.219975 3.477089 3.976417 2.880542 1.104502 2.229741 5.572796 6.195991 6.384963 7.013591 7.338150 7.888306 8.038323 2.510285 4.103580 3.703582 4.420887 3.909501 2.727602 0.000000 4.104978 4.749729 5.035479 2.224277 3.229527 2.673708 3.294278 3.387498 1.105512 2.245605 4.906810 5.141295 5.301897 5.765216 6.048068 6.455081 6.586661 2.744728 4.240489 2.419963 3.421985 4.312967 3.779434 1.780812 0.000000 4.715462 4.128116 5.001451 3.251380 2.225632 3.350158 2.695645 3.389873 2.247258 1.105017 5.972877 6.351675 6.936156 6.571574 7.662205 7.329783 7.844977 4.258645 2.736332 3.508277 2.427992 4.321017 3.764703 2.982155 2.425556 0.000000 5.220559 4.742902 5.536080 3.197659 2.201957 3.984297 3.477374 2.846325 2.227937 1.104735 6.481728 7.187149 7.749770 7.651894 8.675545 8.584396 9.061984 4.063765 2.525931 4.459291 3.701073 3.877343 2.675279 2.376567 2.996442 1.781577 0.000000 2.108790 4.334797 3.299195 3.325388 5.023540 2.942060 4.300424 4.158784 4.699615 5.648767 1.106469 2.172045 2.638770 3.464460 4.051413 4.628834 4.865926 2.827581 5.901159 3.162474 5.078840 3.835224 4.930828 5.248234 4.817057 6.207359 6.494394 0.000000 2.061202 3.777524 2.497023 4.318095 5.335280 3.474544 4.352139 4.728094 5.746511 6.314470 1.105268 2.180084 3.281511 2.874112 4.497161 4.205074 4.869443 4.172571 5.990882 3.832419 5.077556 4.108861 5.646464 6.471130 5.918164 6.772375 7.209976 1.784204 0.000000 3.864978 6.016458 5.110886 4.674511 6.577336 4.186251 5.684906 5.953457 5.563346 6.769302 2.766451 2.177934 1.097685 3.438485 2.179480 3.919376 3.442203 4.112660 7.581087 3.717351 6.129224 5.927975 6.687304 6.060084 5.209229 7.087361 7.685345 2.376768 3.520799 0.000000 2.931211 3.594458 2.857012 5.236554 5.633938 3.761420 4.145872 5.792110 6.192942 6.443877 2.749312 2.177791 3.435691 1.096983 3.922914 2.180681 3.446449 5.529207 6.208683 3.610565 4.249130 5.484082 6.882907 7.186392 6.017879 6.436972 7.505090 3.817096 2.811277 4.342506 0.000000 5.723046 7.552639 6.780051 6.626229 8.287203 5.865754 7.175677 7.999868 7.165885 8.285064 4.742348 3.450032 2.179794 3.921868 1.095940 3.440923 2.179351 6.263857 9.280629 5.044951 7.274649 8.086182 8.801056 7.739657 6.491339 8.306222 9.273369 4.732282 5.398351 2.507407 5.018844 0.000000 5.138157 5.809020 5.290734 7.035226 7.560513 5.570589 6.029271 7.881433 7.666446 8.022228 4.731767 3.448210 3.917602 2.175848 3.439682 1.095915 2.180618 7.274512 8.197794 4.966796 5.778741 7.767198 8.951952 8.651983 7.158004 7.759147 9.125707 5.596579 4.963601 5.015287 2.509481 4.347412 0.000000 6.209016 7.475522 6.853726 7.603234 8.701121 6.420531 7.319207 8.799509 8.083004 8.830800 5.470042 3.939112 3.443377 3.444150 2.180512 2.182706 1.095830 7.571262 9.543765 5.560981 7.133221 8.836469 9.761010 8.891124 7.365154 8.604626 9.908993 5.941670 5.944070 4.348457 4.351938 2.512870 2.513268 0.000000 C14H17N3 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 0 210.16989999999993 AuxInfo=1/0/N:17,15,16,13,14,10,9,8,11,12,5,4,7,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.2,16.2/rA:34NN2N2CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;;;s1s4;s2s5s6;s4s5;s4;s5s9;s1;s11;s12;s12;s13;s14;s15s16;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0078094 0.2800446 0.2584547 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= 9316 NPrTT= 47379 LenC2= 8567 LenP2D= 28570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.02D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -706.675729990131 -706.692974377969 -0.017244387838 -706.804971998786 -0.111997620817 -706.381010192324 0.423961806462 -706.891527336634 -0.510517144310 -706.928332844050 -0.036805507416 -706.929662016854 -0.001329172804 -706.929988686780 -0.000326669926 -706.930008933387 -0.000020246607 -706.930011003392 -0.000002070005 -706.929928850230 0.000082153163 -706.929928786053 0.000000064176 -706.929928647956 0.000000138097 -706.929929294302 -0.000000646345 -706.929929373277 -0.000000078975 -706.929929374870 -0.000000001594 -706.929929374993 -0.000000000123 -706.929929374986 0.000000000007 -706.929929375 18 7.033368648364e+02 -4.013228211530e+03 1.417647799123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941989. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 2.57D+02 7.90D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 1.20D+02 2.76D+00. 102 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 2.52D-01 5.79D-02. 102 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 7.06D-05 9.85D-04. 63 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 1.64D-08 1.29D-05. 4 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 9.22D-13 6.94D-08. 2 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 6.25D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 477 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.943 -14.991 151.122 6.949 11.111 134.806 293.261 -52.939 304.713 6.178 46.954 272.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2442.600S Tue Mar 6 06:58:57 2018 -14.06307 -14.03874 -14.01064 -9.94301 -9.94079 -9.92772 -9.91983 -9.91237 -9.91190 -9.91129 -9.91094 -9.90912 -9.90790 -9.90627 -9.89883 -9.89748 -9.89205 -0.97906 -0.82519 -0.80063 -0.77869 -0.70159 -0.69157 -0.67877 -0.66045 -0.63692 -0.62947 -0.55967 -0.55000 -0.54398 -0.52983 -0.49484 -0.49134 -0.46702 -0.46159 -0.44591 -0.43344 -0.42219 -0.41386 -0.40152 -0.38435 -0.37923 -0.37672 -0.35956 -0.34639 -0.34202 -0.33442 -0.32291 -0.31200 -0.31079 -0.30685 -0.30241 -0.29746 -0.29132 -0.28575 -0.27749 -0.26171 -0.23159 -0.22834 -0.20518 -0.18575 -0.05750 -0.04541 -0.04084 0.07227 0.08068 0.08406 0.08848 0.09111 0.09773 0.10781 0.11097 0.11513 0.11876 0.11970 0.12813 0.13491 0.14112 0.14378 0.15055 0.15304 0.15987 0.16311 0.17038 0.17388 0.18524 0.18689 0.19454 0.19721 0.21080 0.21786 0.22238 0.22975 0.23543 0.24708 0.26214 0.26961 0.27500 0.27707 0.28074 0.28563 0.28918 0.30294 0.31051 0.31876 0.32581 0.33900 0.34324 0.34812 0.35531 0.36098 0.36522 0.36945 0.37901 0.38775 0.39250 0.39820 0.40153 0.40681 0.42078 0.42698 0.43048 0.43606 0.44329 0.44835 0.45311 0.45884 0.46734 0.47124 0.47961 0.49488 0.49898 0.50736 0.52772 0.53080 0.54146 0.55600 0.58476 0.60413 0.61342 0.62209 0.62803 0.64095 0.65667 0.67714 0.69839 0.70564 0.72466 0.75236 0.75914 0.79382 0.82845 0.85210 0.87143 0.89191 0.90910 0.92103 0.92424 0.94351 0.96763 0.99018 1.00560 1.01739 1.02313 1.03499 1.06104 1.08585 1.08991 1.10343 1.11031 1.14220 1.16806 1.17510 1.19700 1.21225 1.21887 1.23072 1.25423 1.31364 1.31584 1.33984 1.39792 1.41039 1.45031 1.47260 1.49086 1.60737 22.30124 22.45274 22.52854 22.55063 22.58210 22.59370 22.61561 22.63367 22.65036 22.66475 22.66989 22.67572 22.67986 22.77106 31.33707 31.50620 31.55946 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.180702 -0.103750 -0.018657 -0.163139 -0.135028 -0.103113 -0.318130 -0.522519 -0.452410 -0.463475 -0.547807 0.469504 -0.426353 -0.366492 -0.217870 -0.224285 -0.240381 0.239538 0.258279 0.262637 0.252223 0.257890 0.227263 0.228309 0.206247 0.209375 0.231460 0.218594 0.250665 0.229364 0.256832 0.226924 0.229097 0.229912 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 N N N C C C C C C C C C C C C C C -0.180702 -0.103750 -0.018657 0.076399 0.123251 0.159524 -0.065907 -0.037367 -0.017854 -0.022639 -0.078549 0.469504 -0.196989 -0.109660 0.009054 0.004812 -0.010469 0.00000 -2.02054725e-01 1.66497330e+00 1.33054459e-02 1.84943075e+02 -1.49914063e+01 1.51122414e+02 6.94947450e+00 1.11114906e+01 1.34805664e+02 -15.6372 -9.5072 -0.0004 0.0005 0.0006 10.0763 17.9004 30.0300 38.1398 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6020 29.1908 37.4499 98.7468 147.7413 174.5859 220.2775 251.3353 308.4900 331.3126 358.3623 404.2828 408.2390 451.8032 462.5784 519.4664 558.2120 586.1202 616.2627 674.5532 708.3401 744.8743 752.8759 772.1010 795.5504 802.3158 832.2918 842.2145 858.1194 862.2417 864.7259 879.9947 885.9444 905.0988 923.9854 931.6844 957.1977 963.8462 977.2698 980.7071 989.3679 999.1171 1005.6456 1025.1156 1038.8043 1045.6799 1050.4730 1090.5868 1104.8498 1113.7094 1153.2116 1172.4507 1182.6798 1186.0168 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