Gaussian 09 GINC-KIMIK2025 CBGUSER 000140903 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:14,15,10,6,7,12,11,8,13,4,5,9,2,3,1/E:(1,2)/CRV:6.3,9.3,12.3,15.1/rA:35O1NNCCCCCC3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s1s3s5;s2;s3;s11;s12;s13;s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18835.inp" -scrdir="/scratch/" chk=000140903.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140903 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 9 4 5 10 8 9 11 6 8 16 7 9 17 7 18 19 20 21 22 23 24 25 26 12 27 28 13 29 14 15 30 31 32 33 34 35 1.2319 1.4709 1.469 1.4607 1.4678 1.3989 1.4541 1.532 1.5345 1.0959 1.5283 1.5285 1.0955 1.5266 1.0948 1.0965 1.0961 1.0954 1.0961 1.0971 1.095 1.0956 1.0956 1.5004 1.0958 1.0935 1.347 1.0902 1.5024 1.5066 1.0947 1.095 1.0947 1.0924 1.095 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 8 8 9 2 2 2 6 6 8 2 2 2 7 7 9 4 4 4 7 7 18 5 5 5 6 6 20 3 3 3 4 4 22 1 1 3 2 2 2 24 24 25 3 3 3 12 12 27 11 11 13 12 12 14 13 13 13 30 30 31 13 13 13 33 33 34 2 2 2 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 10 10 9 11 11 6 8 16 8 16 16 7 9 17 9 17 17 7 18 19 18 19 19 6 20 21 20 21 21 4 22 23 22 23 23 3 5 5 24 25 26 25 26 26 12 27 28 27 28 28 13 29 29 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 101.9939 112.6802 112.508 121.9219 116.8742 120.7095 105.1761 105.5885 113.6572 111.4081 111.6329 109.2045 106.0087 106.9999 113.1379 109.1566 113.0447 108.2765 104.4926 112.8318 110.6599 111.7222 109.5365 107.5925 104.1766 110.9344 112.907 109.6839 111.1226 107.9909 113.6249 108.4024 106.9035 110.3966 109.3999 107.9083 124.7415 120.205 114.9355 113.8791 110.0263 109.9901 108.0337 107.9687 106.6641 111.3955 108.4359 107.581 108.2384 113.0468 108.0032 128.3273 115.2132 116.4482 125.6034 120.255 114.1415 110.3912 111.523 110.5018 107.7853 108.7304 107.8028 114.2565 109.9958 109.8863 108.23 106.1542 108.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 10 4 4 4 10 10 10 4 4 4 5 5 5 9 9 9 11 11 11 8 8 11 11 8 8 8 9 9 9 2 2 2 8 8 8 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 9 9 9 17 17 17 2 2 7 7 17 17 4 4 4 18 18 18 19 19 19 3 3 27 27 28 28 11 11 29 29 12 12 12 15 15 15 12 12 12 14 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 8 16 6 8 16 7 9 17 7 9 17 24 25 26 24 25 26 4 22 23 4 22 23 1 5 1 5 12 27 28 12 27 28 7 18 19 7 18 19 7 18 19 3 22 23 3 22 23 3 22 23 6 20 21 6 20 21 6 20 21 1 3 1 3 1 3 5 20 21 5 20 21 5 20 21 13 29 13 29 13 29 14 15 14 15 30 31 32 30 31 32 33 34 35 33 34 35 41.5032 -76.4218 163.905 -79.3565 162.7186 43.0453 -40.734 75.6706 -165.1688 80.2453 -163.3501 -44.1895 57.7844 -63.6623 179.1199 -56.8587 -178.3054 64.4768 -13.1072 -136.2294 107.6792 174.9101 51.7879 -64.3036 -172.1703 11.7885 -0.4901 -176.5314 82.1742 -158.8179 -42.2424 -89.9118 29.0961 145.6717 -26.556 -148.1295 91.258 87.3612 -34.2123 -154.8249 -150.2556 88.1709 -32.4417 44.8487 166.8716 -74.5245 -68.8111 53.2118 171.8157 167.4177 -70.5594 48.0445 24.0247 -93.9186 144.705 -90.915 151.1417 29.7652 148.5174 30.5741 -90.8024 141.0654 -42.6985 -104.6357 71.6004 18.8096 -164.9542 1.5694 120.3697 -120.2987 123.8721 -117.3276 2.004 -117.0112 1.7891 121.1207 -149.901 31.3782 90.9733 -87.7474 -28.6199 152.6594 -179.9955 -0.1098 -1.2882 178.5975 -120.8593 -1.0645 118.8263 59.2489 179.0437 -61.0655 -13.3796 108.5654 -132.5566 166.5185 -71.5364 47.3416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42570 LenC2= 7852 LenP2D= 26053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.47D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00195 0.00455 0.00694 0.00770 0.00791 0.00879 0.01034 0.01378 0.01435 0.01635 0.01944 0.02503 0.02864 0.02918 0.03243 0.04208 0.04523 0.04946 0.05176 0.05314 0.05415 0.05623 0.05718 0.05889 0.06040 0.06410 0.06807 0.06885 0.06945 0.06978 0.07017 0.07097 0.07233 0.07318 0.07653 0.08466 0.08846 0.09300 0.09908 0.10027 0.10406 0.11519 0.13175 0.15719 0.15909 0.15996 0.15999 0.16004 0.16009 0.16022 0.16091 0.16140 0.16219 0.16413 0.17940 0.21533 0.22154 0.22774 0.24404 0.24977 0.25064 0.26091 0.26772 0.27219 0.28512 0.29568 0.29832 0.30896 0.31774 0.31934 0.32187 0.32799 0.33997 0.34064 0.34094 0.34104 0.34131 0.34155 0.34163 0.34176 0.34179 0.34205 0.34221 0.34227 0.34253 0.34264 0.34284 0.34336 0.34427 0.34653 0.34783 0.35328 0.36039 0.37264 0.37913 0.42813 0.58200 0.83904 RFO step: Lambda=-1.47489969D-08. 1 2 0.00129664 0.00000072 0.00000052 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.40317 2.82759 2.82263 2.79819 2.80072 2.62554 2.80777 2.98130 2.91250 2.08571 2.97227 2.90739 2.07911 2.95416 2.08597 2.08604 2.08723 2.08380 2.09712 2.09284 2.10935 2.08704 2.08649 2.86559 2.09016 2.08995 2.57854 2.07892 2.87420 2.87195 2.09469 2.08519 2.09443 2.08284 2.09379 2.09415 1.75209 2.00222 1.99229 2.15067 2.04225 2.08196 1.85122 1.85396 1.93021 1.96397 1.96416 1.89701 1.84109 1.91007 1.95197 1.90017 1.98508 1.87453 1.81559 1.94079 1.93285 1.95340 1.94494 1.87724 1.79313 1.92207 1.94989 1.94757 1.97135 1.87996 1.94586 1.89677 1.90448 1.92206 1.91084 1.88262 2.14666 2.11895 2.01598 2.00305 1.90260 1.90171 1.88631 1.88585 1.88074 1.95908 1.84135 1.89769 1.92150 1.95073 1.88909 2.23233 1.98663 2.06414 2.10465 2.18080 1.99763 1.93697 1.95198 1.93749 1.88855 1.85936 1.88602 1.98041 1.92798 1.92812 1.88586 1.87798 1.85861 0.73499 -1.35828 2.86950 -1.40895 2.78096 0.72555 -0.80177 1.23994 -2.96822 1.34911 -2.89236 -0.81734 0.98249 -1.13563 3.09936 -1.02608 3.13898 1.09078 -0.24929 -2.37097 1.86350 3.03167 0.90999 -1.13872 -3.06858 0.13292 -0.06937 3.13213 1.13496 -3.05539 -1.03238 -1.87299 0.21984 2.24286 -0.39360 -2.49914 1.69783 1.62637 -0.47917 -2.56538 -2.50636 1.67129 -0.41492 0.86792 2.97485 -1.24116 -1.15041 0.95653 3.02370 2.94524 -1.23100 0.83617 0.55613 -1.52055 2.67422 -1.49229 2.71421 0.62580 2.70158 0.62489 -1.46352 2.55806 -0.64240 -1.72101 1.36171 0.43568 -2.76478 -0.09368 1.96509 -2.19706 2.00337 -2.22105 -0.10001 -2.17690 -0.11813 2.00291 -2.14333 1.01199 2.09431 -1.03355 -0.00576 -3.13362 -3.11924 0.00618 0.00809 3.13351 -2.11969 -0.00884 2.09914 1.03647 -3.13587 -1.02789 0.09665 2.21736 -2.01395 -3.06024 -0.93953 1.11235 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 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 0.00000 0.00000 -0.00001 0.00001 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 0.00000 -0.00001 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0.00044 0.00054 0.00057 0.00045 0.00054 0.00058 0.00043 0.00053 0.00057 0.00009 0.00017 0.00004 0.00012 0.00004 0.00012 -0.00054 -0.00075 -0.00067 -0.00077 -0.00097 -0.00089 -0.00075 -0.00096 -0.00088 -0.00004 0.00012 0.00002 0.00017 -0.00017 -0.00001 0.00016 0.00003 0.00000 -0.00013 0.00015 0.00013 0.00010 0.00027 0.00025 0.00022 0.00025 0.00021 0.00024 0.00013 0.00009 0.00011 2.40323 2.82759 2.82262 2.79824 2.80075 2.62542 2.80785 2.98144 2.91251 2.08568 2.97225 2.90736 2.07910 2.95409 2.08597 2.08603 2.08723 2.08378 2.09711 2.09285 2.10931 2.08703 2.08649 2.86555 2.09016 2.08990 2.57853 2.07891 2.87420 2.87193 2.09466 2.08519 2.09441 2.08286 2.09379 2.09417 1.75209 2.00220 1.99229 2.15070 2.04226 2.08192 1.85127 1.85397 1.93021 1.96380 1.96417 1.89711 1.84104 1.91008 1.95201 1.90019 1.98507 1.87454 1.81557 1.94063 1.93299 1.95334 1.94506 1.87722 1.79312 1.92190 1.94996 1.94755 1.97144 1.87999 1.94577 1.89679 1.90444 1.92207 1.91091 1.88265 2.14665 2.11890 2.01605 2.00306 1.90253 1.90172 1.88635 1.88588 1.88072 1.95899 1.84136 1.89758 1.92147 1.95083 1.88919 2.23240 1.98658 2.06412 2.10468 2.18078 1.99763 1.93694 1.95196 1.93745 1.88856 1.85944 1.88603 1.98045 1.92798 1.92819 1.88581 1.87793 1.85859 0.73477 -1.35835 2.86931 -1.40917 2.78090 0.72537 -0.80191 1.23981 -2.96831 1.34895 -2.89251 -0.81746 0.98333 -1.13480 3.10025 -1.02523 3.13982 1.09168 -0.24933 -2.37097 1.86346 3.03174 0.91009 -1.13866 -3.06859 0.13283 -0.06948 3.13194 1.13643 -3.05399 -1.03090 -1.87143 0.22134 2.24442 -0.39311 -2.49849 1.69853 1.62682 -0.47857 -2.56473 -2.50590 1.67190 -0.41426 0.86803 2.97494 -1.24099 -1.15027 0.95664 3.02390 2.94541 -1.23087 0.83639 0.55657 -1.52002 2.67479 -1.49184 2.71476 0.62638 2.70201 0.62542 -1.46295 2.55815 -0.64223 -1.72097 1.36183 0.43572 -2.76466 -0.09422 1.96434 -2.19772 2.00260 -2.22202 -0.10091 -2.17765 -0.11909 2.00202 -2.14337 1.01211 2.09433 -1.03338 -0.00592 -3.13363 -3.11908 0.00621 0.00809 3.13338 -2.11953 -0.00871 2.09924 1.03674 -3.13562 -1.02767 0.09690 2.21757 -2.01371 -3.06011 -0.93944 1.11246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.004748 0.001297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.957600e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 9 4 5 10 8 9 11 6 8 16 7 9 17 7 18 19 20 21 22 23 24 25 26 12 27 28 13 29 14 15 30 31 32 33 34 35 1.2717 1.4963 1.4937 1.4807 1.4821 1.3894 1.4858 1.5776 1.5412 1.1037 1.5729 1.5385 1.1002 1.5633 1.1038 1.1039 1.1045 1.1027 1.1097 1.1075 1.1162 1.1044 1.1041 1.5164 1.1061 1.106 1.3645 1.1001 1.521 1.5198 1.1085 1.1034 1.1083 1.1022 1.108 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 8 8 9 2 2 2 6 6 8 2 2 2 7 7 9 4 4 4 7 7 18 5 5 5 6 6 20 3 3 3 4 4 22 1 1 3 2 2 2 24 24 25 3 3 3 12 12 27 11 11 13 12 12 14 13 13 13 30 30 31 13 13 13 33 33 34 2 2 2 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 10 10 9 11 11 6 8 16 8 16 16 7 9 17 9 17 17 7 18 19 18 19 19 6 20 21 20 21 21 4 22 23 22 23 23 3 5 5 24 25 26 25 26 26 12 27 28 27 28 28 13 29 29 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 100.3873 114.7187 114.1498 123.2243 117.0126 119.2873 106.0668 106.2242 110.593 112.5269 112.5383 108.6904 105.4868 109.439 111.8397 108.8715 113.7369 107.4027 104.0256 111.1988 110.744 111.9214 111.437 107.5581 102.7386 110.1265 111.7205 111.5873 112.9503 107.7139 111.4898 108.6772 109.1187 110.1262 109.483 107.866 122.9946 121.4072 115.507 114.7665 109.0107 108.9601 108.0778 108.0512 107.7585 112.2472 105.5014 108.7297 110.0936 111.7684 108.2371 127.9032 113.8256 118.2667 120.5878 124.9505 114.4558 110.98 111.8399 111.0101 108.2061 106.5336 108.0612 113.4691 110.4652 110.473 108.052 107.6003 106.4905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 10 4 4 4 10 10 10 4 4 4 5 5 5 9 9 9 11 11 11 8 8 11 11 8 8 8 9 9 9 2 2 2 8 8 8 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 9 9 9 17 17 17 2 2 7 7 17 17 4 4 4 18 18 18 19 19 19 3 3 27 27 28 28 11 11 29 29 12 12 12 15 15 15 12 12 12 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 6 8 16 6 8 16 7 9 17 7 9 17 24 25 26 24 25 26 4 22 23 4 22 23 1 5 1 5 12 27 28 12 27 28 7 18 19 7 18 19 7 18 19 3 22 23 3 22 23 3 22 23 6 20 21 6 20 21 6 20 21 1 3 1 3 1 3 5 20 21 5 20 21 5 20 21 13 29 13 29 13 29 14 15 14 15 30 31 32 30 31 32 33 34 35 33 34 42.112 -77.824 164.4101 -80.7269 159.3371 41.5711 -45.9383 71.0435 -170.0665 77.2981 -165.7201 -46.8301 56.2927 -65.067 177.58 -58.7901 179.8502 62.4971 -14.2832 -135.8465 106.7709 173.7021 52.1388 -65.2438 -175.8166 7.6159 -3.9745 179.458 65.0283 -175.0609 -59.1507 -107.3147 12.596 128.5062 -22.5517 -143.1903 97.2787 93.1844 -27.4542 -146.9853 -143.6036 95.7578 -23.7732 49.7279 170.4466 -71.1134 -65.9134 54.8052 173.2453 168.7501 -70.5313 47.9088 31.8638 -87.1214 153.2216 -85.502 155.5129 35.8559 154.7889 35.8037 -83.8533 146.5663 -36.8067 -98.6068 78.0201 24.9627 -158.4103 -5.3674 112.5914 -125.8822 114.7845 -127.2567 -5.7303 -124.7272 -6.7684 114.758 -122.8039 57.9827 119.9951 -59.2183 -0.3299 -179.5433 -178.7195 0.3538 0.4636 179.5369 -121.4492 -0.5066 120.2718 59.3852 -179.6722 -58.8938 5.5375 127.0453 -115.3908 -175.3388 -53.831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 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5.759067 3.482719 3.401775 5.883767 2.203977 1.100118 2.119886 2.681159 3.535621 5.317525 5.041780 5.824524 6.764012 6.708849 5.918092 4.064252 3.067207 6.756553 6.128338 6.065730 2.549730 3.123505 0.000000 6.914430 6.835267 5.343351 6.494063 7.388210 7.753408 8.332252 5.165162 6.430960 7.981538 4.626960 3.246998 2.179283 1.108461 2.830891 6.579187 8.044585 7.639384 8.560570 9.302135 8.615751 5.238364 4.318719 8.868285 7.783394 8.390056 5.373321 4.837042 3.463474 0.000000 5.915529 6.379511 4.884095 6.397655 6.731927 7.649517 7.894871 5.118779 5.676567 7.547742 4.144030 2.630116 2.186226 1.103435 3.514764 6.702048 7.190667 7.665434 8.556067 8.833136 8.136838 5.491039 4.339844 8.510051 7.508373 7.745177 4.612907 4.708742 2.328717 1.791800 0.000000 6.844758 7.646139 5.699775 7.398417 7.885675 8.492078 8.850336 5.951457 6.671819 8.921865 4.611585 3.240616 2.179559 1.108325 2.827572 7.706215 8.456906 8.284509 9.422607 9.872710 8.940494 6.015337 5.310687 9.798260 8.907500 9.234119 5.051301 4.820403 3.456421 1.776598 1.790049 0.000000 5.570932 6.224332 3.811476 5.364521 6.256934 5.923074 6.571886 3.880678 5.104954 7.625600 2.776262 2.744432 2.204256 3.525477 1.102193 5.763144 7.157772 5.317659 6.811860 7.663023 6.465846 3.308096 3.889181 8.145721 7.783187 8.276411 3.536187 2.037853 3.834501 3.827602 4.371821 3.863291 0.000000 6.768502 6.828766 4.845273 5.998331 7.198746 6.875116 7.685410 4.555537 6.184424 8.112231 3.989780 3.310160 2.171368 2.780924 1.107988 6.125593 8.085598 6.415818 7.659607 8.734103 7.782423 4.081396 4.138760 8.751394 8.036571 8.766981 4.864607 3.573247 4.196385 2.600633 3.804700 3.116513 1.788667 0.000000 6.588194 7.550661 5.131872 6.873372 7.601592 7.584498 8.123162 5.340782 6.326669 8.953091 3.868861 3.248913 2.171611 2.856395 1.108179 7.241940 8.391458 7.051635 8.500876 9.218291 8.010126 4.945105 5.101283 9.596542 9.056885 9.494506 4.399049 3.432974 4.150525 3.243061 3.855580 2.679999 1.783689 1.775603 0.000000 1.1272779 0.3169869 0.3000200 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= 187 189 189 189 189 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 8515 NPrTT= 42570 LenC2= 7862 LenP2D= 26071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.71D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -652.741589738873 -652.750473760479 -0.008884021607 -652.968531299243 -0.218057538764 -652.899569855583 0.068961443661 -653.073740843893 -0.174170988311 -653.089744956563 -0.016004112670 -653.090619286753 -0.000874330189 -653.090760290896 -0.000141004143 -653.090781156703 -0.000020865808 -653.090782728066 -0.000001571363 -653.090804365744 -0.000021637678 -653.090804786101 -0.000000420357 -653.090804751890 0.000000034211 -653.090804849817 -0.000000097927 -653.090804852564 -0.000000002746 -653.090804852824 -0.000000000261 -653.090804852873 -0.000000000049 -653.090804852875 -0.000000000002 -653.090804853 18 6.507210277360e+02 -3.628983755615e+03 1.270849053584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.76848218e-01 -1.57728145e+00 7.22570071e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024022958 0.046256643 -0.006428454 -0.005536288 -0.010696951 -0.020120074 -0.022237146 0.010988602 -0.001154473 0.016012942 -0.000560811 0.006137836 0.014461836 0.004353019 -0.004620645 -0.009224737 -0.006569960 0.015636739 -0.014133719 0.010877739 0.013841064 0.005593318 -0.005934196 -0.002744430 -0.012892505 -0.035875682 0.009601526 -0.001084108 -0.003513095 -0.011602941 0.002456316 0.005253298 -0.002571272 0.001707142 -0.003611132 -0.018476539 0.004839434 -0.000452504 0.016499292 -0.009840558 0.003098977 -0.005002948 0.004435453 0.001220876 0.002213543 0.000794410 -0.003668810 -0.005393648 0.001543141 0.000384975 -0.003890261 0.002328813 -0.002577422 0.004740903 -0.003548068 -0.004777663 0.001904342 -0.004732340 0.004965900 -0.000589669 0.000700838 0.005965075 0.000828650 0.001009952 -0.004053884 0.007762104 0.002837437 -0.007595723 -0.004383355 -0.011939686 0.000721633 0.006724095 0.000858791 -0.005897343 -0.001062782 -0.000371823 0.004163704 -0.004075759 -0.002872656 0.007924530 0.002720261 0.003772158 -0.003532689 0.006222634 -0.006487269 0.002582381 -0.004741078 0.005260194 -0.006901526 0.000307030 -0.002626155 0.000596555 -0.005883395 0.007786623 0.002703807 -0.000153975 -0.004891505 0.001518408 0.003853222 0.003967104 -0.007983539 0.003264087 0.008029703 0.000626807 0.000638371 0.046256643 0.009363842 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -653.106260328871 -653.106291243127 -0.000030914256 -653.106290551248 0.000000691879 -653.106291399542 -0.000000848295 -653.106291415831 -0.000000016289 -653.106291421263 -0.000000005432 -653.106291421586 -0.000000000323 -653.106291421625 -0.000000000039 -653.106291421655 -0.000000000031 -653.106291422 9 6.497665219828e+02 -3.608440577864e+03 1.261186981716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 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 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 -18.716664 -14.021676 -13.993943 -9.982141 -9.935787 -9.932488 -9.928643 -9.923771 -9.915346 -9.911507 -9.899286 -9.898013 -9.892233 -9.890563 -9.887738 -0.931866 -0.867893 -0.833891 -0.734342 -0.707409 -0.691196 -0.667750 -0.629073 -0.624761 -0.605043 -0.581156 -0.536176 -0.524952 -0.471091 -0.462417 -0.454474 -0.441598 -0.422972 -0.415776 -0.405121 -0.393916 -0.388578 -0.380931 -0.366891 -0.361027 -0.358150 -0.347701 -0.339865 -0.338518 -0.335345 -0.324820 -0.316672 -0.311722 -0.304704 -0.302492 -0.294701 -0.291453 -0.279581 -0.210984 -0.194179 -0.190565 -0.167986 -0.016225 -0.006006 0.059882 0.079157 0.086613 0.095840 0.096658 0.102102 0.106473 0.111554 0.114684 0.120476 0.124708 0.125431 0.137224 0.144488 0.149144 0.151738 0.161601 0.163726 0.164278 0.173026 0.176692 0.180164 0.188331 0.195293 0.196740 0.208042 0.212104 0.218296 0.226680 0.231461 0.239922 0.248613 0.251033 0.262495 0.264741 0.272380 0.283454 0.290101 0.293104 0.300211 0.305027 0.311968 0.323230 0.333250 0.337970 0.345180 0.358777 0.369429 0.376557 0.384726 0.390131 0.398601 0.409457 0.417982 0.421681 0.435309 0.450366 0.454835 0.460169 0.463425 0.480938 0.491554 0.505491 0.519055 0.520913 0.531724 0.556548 0.576737 0.582563 0.607873 0.636441 0.666848 0.698842 0.702908 0.739782 0.758550 0.779080 0.831994 0.847562 0.865663 0.870527 0.884652 0.899428 0.928170 0.933893 0.940613 0.959969 0.971035 0.991331 1.008670 1.035165 1.047373 1.054881 1.068557 1.081242 1.088981 1.092133 1.104892 1.125334 1.131858 1.143706 1.149572 1.160280 1.180953 1.210117 1.224219 1.250763 1.295979 1.325761 1.345197 1.364894 1.420720 1.472220 1.507943 1.558250 1.728126 22.393290 22.429859 22.534097 22.578965 22.583579 22.602649 22.616112 22.648498 22.652278 22.665629 22.679825 22.747857 31.504491 31.547665 41.586529 29.117644 22.046340 22.048899 15.956651 15.958094 15.957499 15.956450 15.957435 15.957514 15.958043 15.958039 15.957652 15.956248 15.955703 15.956413 2.349412 1.834526 1.954243 1.471513 1.503897 1.569872 1.483401 1.492443 1.351473 1.501868 1.572845 1.559969 1.396979 1.357117 1.071019 1.409449 1.239112 1.112344 1.046059 1.267271 1.258085 1.051782 0.990595 1.368520 1.076290 1.109065 1.798436 1.005315 1.302585 1.259011 1.135318 1.296571 1.574220 1.608349 1.371904 1.266278 1.328977 1.535752 1.389036 1.857902 2.111440 1.944398 1.756805 1.869312 1.228230 1.120405 1.282654 1.155802 1.261148 1.281357 1.172179 1.142548 1.159711 1.265108 1.294051 1.205490 1.194401 1.142356 1.122860 1.343281 1.371484 1.223597 1.359409 1.236823 1.194205 1.367170 1.236124 1.351847 1.330221 1.031748 1.247948 1.470510 1.405403 1.437235 1.615831 1.635871 1.361906 1.371000 1.491354 1.730016 1.375338 1.605534 1.567771 1.579248 1.790127 1.562125 1.488936 1.418900 1.763362 1.774191 2.045614 2.073637 2.024426 2.179742 2.149861 1.964953 2.234807 2.287587 2.073608 2.173406 1.661457 1.802649 2.086169 1.868757 2.132641 2.474551 2.645001 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13251 0.85920 0.97067 0.86074 1.27741 1.03268 1.06968 0.43514 0.24067 0.39755 1.15949 0.83076 0.83804 0.77147 1.05763 0.88662 1.04230 0.25626 0.04319 0.19807 1.15923 0.83106 0.82321 0.68713 0.96677 0.95095 1.15255 0.11148 0.04832 0.39417 1.17441 0.81399 0.73202 0.60036 0.86276 0.91373 0.80212 0.03562 0.16345 0.05419 1.17439 0.81391 0.73290 0.62887 0.88355 0.82872 0.88096 0.10180 0.02514 0.17276 1.17432 0.81425 0.72385 0.62518 0.90201 0.85998 0.88854 0.18876 0.13436 0.15626 1.17433 0.81421 0.72584 0.62364 0.90982 0.87581 0.86199 0.23674 0.14464 0.12752 1.17433 0.81416 0.73486 0.62664 0.90629 0.77354 0.95375 0.08800 0.07779 0.21035 1.17455 0.81401 0.79153 0.23805 0.88333 0.85241 0.74302 0.10434 0.05689 0.16881 1.17429 0.81431 0.73475 0.69153 0.83685 0.92966 0.91109 0.14012 0.22121 0.18556 1.17427 0.81418 0.73056 0.67600 0.77568 0.96418 0.91402 0.04718 0.19681 0.15533 1.17443 0.81407 0.74961 0.50199 0.86976 0.82038 0.90109 0.07969 0.18946 0.19256 1.17449 0.81410 0.75734 0.37611 0.87235 0.79625 0.86892 0.01830 0.12527 -0.18387 1.17423 0.81432 0.72545 0.72650 0.90907 0.91753 0.89393 0.21461 0.22641 0.18256 1.17421 0.81431 0.72351 0.72915 0.92129 0.91484 0.88921 0.24114 0.21745 0.16665 0.51792 0.25340 0.51445 0.21576 0.51438 0.26078 0.51597 0.24851 0.51610 0.24210 0.51275 0.24133 0.51411 0.28611 0.51261 0.24094 0.51210 0.29074 0.51289 0.25748 0.51231 0.25353 0.50257 0.23494 0.51582 0.27413 0.51431 0.24270 0.50778 0.27696 0.51118 0.25518 0.50729 0.27453 0.51345 0.26239 0.50792 0.27398 0.50678 0.26629 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.276252 -0.083840 -0.124871 -0.152648 -0.242985 -0.467516 -0.494539 -0.359694 0.173069 -0.639381 -0.448212 -0.293037 0.380728 -0.784601 -0.791762 0.228681 0.269796 0.224840 0.235514 0.241805 0.245919 0.199783 0.246451 0.197160 0.229629 0.234155 0.262486 0.210047 0.242991 0.215261 0.233641 0.218188 0.224162 0.218098 0.226933 0.00000 -9.03825070e-02 -1.80672957e+00 5.56627267e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2297 -4.5922 1.4148 4.8107 -77.3407 -101.5467 -90.0131 1.3978 1.4839 0.7422 12.2928 -11.9132 -0.3796 1.3978 1.4839 0.7422 -6.7268 -44.1730 -5.7718 0.0167 -8.9135 -8.7211 -1.5239 3.0483 1.3855 -0.4519 -3831.0084 -888.5124 -621.8477 23.8901 30.7083 78.2011 7.1518 5.3252 -16.0352 -799.4494 -761.9709 -234.2989 -3.0101 1.9774 18.9561 0 -653.1062914 4.941E-9 1.041E-5 9.1393832,-8.8571745,-0.2822088,1.0392341,1.1032619,0.5518178 C01 [X(C12H20N2O1)] -0.0903825 -1.8067296 0.5566273 @ -0.000000344 0.000013513 0.000007355 0.000001242 0.000004984 0.000002587 -0.000024712 0.000012855 -0.000012901 0.000020989 -0.000011940 -0.000033876 -0.000019737 -0.000003474 0.000010347 -0.000037339 0.000003040 0.000003748 0.000034291 -0.000007153 0.000002424 0.000007901 -0.000011054 0.000023604 0.000022627 -0.000026347 0.000011649 -0.000012455 -0.000005472 -0.000003786 0.000006024 0.000008587 0.000005005 -0.000007934 0.000004982 0.000012040 -0.000003235 -0.000005496 -0.000017008 0.000004459 0.000002233 0.000007067 0.000010004 0.000002193 0.000004386 -0.000005738 0.000002591 -0.000010304 0.000002488 0.000002279 0.000002858 0.000009879 -0.000007442 -0.000005628 0.000006079 -0.000007273 0.000011481 -0.000002370 -0.000008205 -0.000008830 -0.000014008 -0.000006022 0.000005378 -0.000000810 -0.000003012 -0.000005008 0.000002529 0.000002780 -0.000006591 0.000001885 0.000004260 -0.000006968 0.000005235 0.000003656 -0.000002461 0.000004211 0.000002705 -0.000007617 -0.000002618 0.000001487 0.000013156 -0.000003144 -0.000007753 -0.000004192 0.000001538 0.000008297 0.000003891 -0.000000979 0.000012450 -0.000001650 -0.000000389 0.000011216 -0.000001198 -0.000000401 0.000011044 0.000000953 -0.000003020 -0.000006118 0.000001986 -0.000000471 0.000000576 -0.000002446 -0.000001676 0.000001030 0.000000547 188.1411999999999 AuxInfo=1/0/N:14,15,10,6,7,12,11,8,13,4,5,9,2,3,1/E:(1,2)/CRV:6.3,9.3,12.3,15.1/rA:35O1NNCCCCCC3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s1s3s5;s2;s3;s11;s12;s13;s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000140903 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:14,15,10,6,7,12,11,8,13,4,5,9,2,3,1/E:(1,2)/CRV:6.3,9.3,12.3,15.1/rA:35O1NNCCCCCC3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s1s3s5;s2;s3;s11;s12;s13;s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19568.inp" -scrdir="/scratch/" chk=000140903-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 000140903 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000428 0.000112 0.067960 0.029277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.260842e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1044.3807546127 190 440 190 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:14,15,10,6,7,12,11,8,13,4,5,9,2,3,1/E:(1,2)/CRV:6.3,9.3,12.3,15.1/rA:35O1NNCCCCCC3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s1s3s5;s2;s3;s11;s12;s13;s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.604796 0.000000 2.339215 2.768674 0.000000 4.106549 1.496295 2.499104 0.000000 2.454271 1.493670 2.477579 2.296931 0.000000 4.257052 2.456518 3.100575 1.577639 2.449907 0.000000 3.349701 2.441218 3.164121 2.475520 1.572856 1.563273 0.000000 3.699651 2.429597 1.482076 1.541230 2.873105 2.593731 3.324755 0.000000 1.271702 2.475417 1.389376 2.839280 1.538522 3.151094 2.531073 2.526542 0.000000 4.813241 1.480737 4.246771 2.506883 2.496673 3.156514 3.093558 3.769172 3.814418 0.000000 2.819256 4.205577 1.485805 3.871590 3.863613 4.424489 4.503815 2.530706 2.481469 5.685473 0.000000 3.769282 4.728091 2.492620 4.530672 4.729543 5.464148 5.647468 3.101322 3.457745 6.138046 1.516405 0.000000 5.114812 5.768302 3.628317 5.367220 5.949450 6.356745 6.768717 3.865054 4.750474 7.131959 2.589136 1.364504 0.000000 6.174473 6.624947 4.862193 6.392454 6.971376 7.565570 7.965073 4.992063 5.859566 7.866965 3.962767 2.507453 1.520960 0.000000 5.962561 6.547476 4.258357 5.825395 6.705769 6.607875 7.228235 4.302452 5.532516 7.924311 3.167096 2.558813 1.519770 2.556739 0.000000 5.171154 2.149142 3.430186 1.103709 3.284676 2.245432 3.389808 2.164208 3.901282 2.658151 4.680732 5.128536 5.768845 6.661465 6.150452 0.000000 2.572256 2.159684 3.347147 3.300145 1.100219 3.419040 2.253337 3.893212 2.142443 2.697102 4.598913 5.366883 6.652963 7.566260 7.542865 4.191914 0.000000 4.444572 3.348505 3.098149 2.228648 3.179937 1.103846 2.225031 2.660167 3.431864 4.222395 4.162044 5.329363 6.109728 7.436137 6.129368 2.840445 4.196293 0.000000 5.278569 3.030952 4.172073 2.222879 3.249286 1.103887 2.218959 3.479385 4.187228 3.246466 5.498597 6.478131 7.304804 8.466627 7.498462 2.428764 4.072778 1.781076 0.000000 4.147757 2.920321 4.218457 3.183903 2.211195 2.221333 1.104516 4.286529 3.456598 3.040504 5.582489 6.679634 7.816474 8.961901 8.309695 3.905123 2.476989 3.008256 2.376188 0.000000 3.125267 3.378993 3.293802 3.292292 2.230144 2.236988 1.102700 3.778126 2.625772 4.166068 4.392137 5.715928 6.851815 8.148407 7.212909 4.268688 2.778078 2.407530 2.950408 1.782431 0.000000 4.390624 3.403426 2.116952 2.187228 3.738710 2.801300 3.813327 1.109746 3.311009 4.648156 2.731452 3.404321 3.887930 5.140216 3.913608 2.576104 4.810152 2.449030 3.599676 4.796837 4.099635 0.000000 4.243351 2.757859 2.120910 2.177269 3.521004 3.544139 4.252397 1.107485 3.152656 3.978456 2.834727 2.820198 3.399344 4.272335 4.029664 2.418014 4.409381 3.711241 4.308598 5.139417 4.792718 1.792253 0.000000 5.273022 2.196209 4.779388 2.823361 2.829136 2.920540 2.847397 4.281375 4.295351 1.116218 6.261936 6.905143 7.904787 8.755354 8.563970 2.940004 3.033830 4.021100 2.695368 2.469990 3.928234 4.999251 4.691659 0.000000 5.649116 2.116062 4.754109 2.797000 3.435767 3.724019 4.017357 3.994552 4.578995 1.104412 6.125435 6.379028 7.218044 7.817041 7.992807 2.514527 3.725597 4.728457 3.682555 4.017933 5.101230 4.816788 3.963707 1.797427 0.000000 4.838113 2.115198 4.736787 3.442517 2.763847 4.051001 3.621969 4.523143 4.057993 1.104121 6.114242 6.491376 7.566327 8.201091 8.508689 3.703459 2.515341 5.109338 4.209546 3.446791 4.606439 5.496913 4.655545 1.796889 1.784001 0.000000 2.282274 4.672988 2.075918 4.567281 4.004356 4.918904 4.662377 3.421759 2.477983 6.123346 1.106065 2.162248 3.291615 4.552731 3.917039 5.492733 4.547711 4.677447 6.021673 5.697534 4.359166 3.696325 3.806522 6.665592 6.704149 6.410075 0.000000 3.635475 4.816127 2.118030 4.157369 4.499855 4.500526 4.809190 2.782568 3.240258 6.280144 1.105955 2.183237 2.765261 4.275698 2.760956 4.885006 5.350102 3.977424 5.527011 5.913591 4.590172 2.521474 3.218949 6.736147 6.683361 6.841997 1.792248 0.000000 3.593022 4.564519 2.793507 4.709975 4.592512 5.764371 5.759066 3.482718 3.401774 5.883766 2.203976 1.100117 2.119886 2.681159 3.535621 5.317525 5.041780 5.824523 6.764012 6.708848 5.918091 4.064251 3.067207 6.756553 6.128337 6.065730 2.549730 3.123504 0.000000 6.914431 6.835266 5.343351 6.494062 7.388209 7.753407 8.332251 5.165161 6.430959 7.981538 4.626960 3.246997 2.179283 1.108462 2.830891 6.579187 8.044585 7.639383 8.560570 9.302134 8.615751 5.238363 4.318719 8.868285 7.783393 8.390055 5.373321 4.837041 3.463475 0.000000 5.915530 6.379511 4.884095 6.397655 6.731928 7.649517 7.894871 5.118779 5.676567 7.547742 4.144030 2.630116 2.186226 1.103436 3.514765 6.702048 7.190667 7.665434 8.556068 8.833136 8.136838 5.491039 4.339844 8.510052 7.508373 7.745177 4.612908 4.708742 2.328718 1.791801 0.000000 6.844759 7.646138 5.699774 7.398417 7.885675 8.492077 8.850336 5.951456 6.671818 8.921865 4.611585 3.240615 2.179558 1.108324 2.827572 7.706215 8.456906 8.284508 9.422607 9.872709 8.940493 6.015337 5.310687 9.798260 8.907499 9.234119 5.051301 4.820402 3.456421 1.776598 1.790049 0.000000 5.570933 6.224332 3.811475 5.364521 6.256934 5.923073 6.571886 3.880677 5.104953 7.625600 2.776262 2.744432 2.204257 3.525477 1.102193 5.763145 7.157772 5.317658 6.811860 7.663022 6.465845 3.308096 3.889181 8.145721 7.783186 8.276411 3.536187 2.037853 3.834501 3.827602 4.371821 3.863291 0.000000 6.768502 6.828766 4.845273 5.998330 7.198746 6.875115 7.685410 4.555537 6.184424 8.112231 3.989780 3.310159 2.171368 2.780924 1.107989 6.125593 8.085599 6.415818 7.659607 8.734102 7.782423 4.081396 4.138760 8.751395 8.036570 8.766980 4.864607 3.573247 4.196385 2.600632 3.804700 3.116512 1.788668 0.000000 6.588195 7.550661 5.131872 6.873372 7.601592 7.584498 8.123162 5.340782 6.326669 8.953091 3.868861 3.248913 2.171612 2.856395 1.108180 7.241941 8.391458 7.051635 8.500876 9.218290 8.010125 4.945105 5.101283 9.596543 9.056885 9.494507 4.399049 3.432973 4.150525 3.243061 3.855581 2.679999 1.783689 1.775604 0.000000 C12H20N2O 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 0 188.1411999999999 AuxInfo=1/0/N:14,15,10,6,7,12,11,8,13,4,5,9,2,3,1/E:(1,2)/CRV:6.3,9.3,12.3,15.1/rA:35O1NNCCCCCC3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s1s3s5;s2;s3;s11;s12;s13;s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1272778 0.3169869 0.3000200 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= 8515 NPrTT= 42570 LenC2= 7862 LenP2D= 26071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.71D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 189 189 189 189 189 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -652.778297392471 -652.738954047327 0.039343345144 -652.968064592378 -0.229110545051 -652.933412855152 0.034651737226 -653.071240704761 -0.137827849609 -653.105060463921 -0.033819759160 -653.105908359847 -0.000847895926 -653.106204234451 -0.000295874604 -653.106231792100 -0.000027557649 -653.106234731172 -0.000002939072 -653.106279240358 -0.000044509186 -653.106279584875 -0.000000344517 -653.106279529654 0.000000055221 -653.106279611092 -0.000000081438 -653.106279621146 -0.000000010054 -653.106279621634 -0.000000000488 -653.106279621728 -0.000000000093 -653.106279621709 0.000000000019 -653.106279622 18 6.497667587148e+02 -3.608441035378e+03 1.261187242429e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123635. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.58D-15 1.00D-09 XBig12= 1.92D+02 5.96D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.58D-15 1.00D-09 XBig12= 5.71D+01 1.66D+00. 105 vectors produced by pass 2 Test12= 7.58D-15 1.00D-09 XBig12= 8.17D-02 2.55D-02. 105 vectors produced by pass 3 Test12= 7.58D-15 1.00D-09 XBig12= 2.96D-05 3.56D-04. 52 vectors produced by pass 4 Test12= 7.58D-15 1.00D-09 XBig12= 1.70D-09 3.25D-06. 3 vectors produced by pass 5 Test12= 7.58D-15 1.00D-09 XBig12= 7.15D-14 1.89D-08. 1 vectors produced by pass 6 Test12= 7.58D-15 1.00D-09 XBig12= 1.37D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 476 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.375 -13.084 131.531 5.791 -4.119 121.318 257.642 -38.668 247.597 19.037 -22.331 202.368 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2152.700S 2017-07-15T01:18:40.000+02:00 -18.71666 -14.02167 -13.99392 -9.98214 -9.93578 -9.93249 -9.92865 -9.92377 -9.91534 -9.91149 -9.89928 -9.89801 -9.89223 -9.89055 -9.88773 -0.93187 -0.86789 -0.83389 -0.73434 -0.70741 -0.69120 -0.66775 -0.62907 -0.62476 -0.60504 -0.58116 -0.53617 -0.52495 -0.47109 -0.46242 -0.45447 -0.44160 -0.42297 -0.41577 -0.40512 -0.39391 -0.38858 -0.38093 -0.36689 -0.36102 -0.35815 -0.34770 -0.33987 -0.33852 -0.33535 -0.32482 -0.31667 -0.31172 -0.30470 -0.30249 -0.29470 -0.29145 -0.27958 -0.21097 -0.19417 -0.19056 -0.16798 -0.01622 -0.00600 0.05989 0.07917 0.08661 0.09585 0.09667 0.10211 0.10648 0.11155 0.11471 0.12049 0.12472 0.12544 0.13722 0.14449 0.14915 0.15174 0.16161 0.16374 0.16428 0.17302 0.17670 0.18018 0.18833 0.19530 0.19673 0.20805 0.21210 0.21829 0.22670 0.23146 0.23992 0.24862 0.25105 0.26249 0.26474 0.27239 0.28348 0.29012 0.29313 0.30022 0.30503 0.31201 0.32324 0.33326 0.33798 0.34518 0.35878 0.36943 0.37656 0.38473 0.39018 0.39861 0.40950 0.41797 0.42172 0.43530 0.45037 0.45484 0.46018 0.46342 0.48099 0.49156 0.50551 0.51909 0.52094 0.53172 0.55655 0.57673 0.58252 0.60787 0.63646 0.66685 0.69885 0.70292 0.73981 0.75852 0.77910 0.83198 0.84757 0.86566 0.87052 0.88466 0.89943 0.92818 0.93392 0.94060 0.95998 0.97104 0.99132 1.00869 1.03516 1.04738 1.05487 1.06856 1.08124 1.08898 1.09215 1.10488 1.12533 1.13184 1.14370 1.14957 1.16029 1.18097 1.21012 1.22422 1.25077 1.29596 1.32575 1.34522 1.36489 1.42072 1.47224 1.50792 1.55823 1.72814 22.39330 22.42986 22.53410 22.57897 22.58358 22.60266 22.61612 22.64850 22.65228 22.66564 22.67982 22.74787 31.50450 31.54768 41.58653 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.276228 -0.083703 -0.125073 -0.152866 -0.243431 -0.467473 -0.494239 -0.359435 0.173214 -0.639370 -0.448118 -0.293210 0.380931 -0.784639 -0.791840 0.228696 0.269916 0.224826 0.235525 0.241738 0.245886 0.199748 0.246423 0.197142 0.229627 0.234138 0.262487 0.210023 0.242991 0.215254 0.233649 0.218187 0.224170 0.218110 0.226944 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 O N N C C C C C C C C C C C C -0.276228 -0.083703 -0.125073 0.075830 0.026486 -0.007122 -0.006615 0.086736 0.173214 0.021536 0.024392 -0.050220 0.380931 -0.117550 -0.122615 0.00000 -2.88505826e-02 -1.71564090e+00 7.98302174e-01 1.77375297e+02 -1.30835401e+01 1.31530992e+02 5.79124330e+00 -4.11866330e+00 1.21317528e+02 -12.5412 -7.8537 -0.0007 0.0001 0.0005 11.6440 21.3641 36.1301 47.7445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6812 35.6777 47.6947 88.9313 109.1746 121.5516 165.2536 175.6542 195.6284 208.4554 213.6345 248.9336 291.2688 309.8099 333.5753 362.1224 395.2082 413.4850 432.2976 496.5455 508.0875 542.0214 624.3322 660.1222 695.9401 712.0839 772.4993 775.6341 804.0103 832.2150 838.5293 868.4246 905.3538 937.3838 946.6137 974.1661 979.8436 994.6500 997.7259 1022.0969 1023.8343 1055.2831 1070.9773 1082.1159 1105.7875 1114.1959 1126.3922 1149.4715 1156.8356 1168.0545 1198.6345 1207.7913 1213.0056 1230.8553 1244.2308 1261.1790 1277.0778 1287.8764 1294.2997 1319.2296 1333.7842 1344.9148 1363.4381 1388.2536 1398.6212 1423.4761 1428.5944 1451.1895 1455.3260 1460.7561 1465.2704 1467.5679 1471.1824 1476.6901 1479.3351 1484.1515 1484.2303 1596.9813 1693.8713 2891.2152 2959.2996 2959.8864 2965.7787 2991.8456 3009.4139 3014.0873 3022.0035 3029.3912 3030.6451 3034.4270 3049.9742 3051.1641 3068.9261 3082.9886 3083.6141 3090.9002 3091.0370 3095.7612 3096.1491 3.0096 3.4979 3.1649 3.4394 1.5525 1.4979 1.8387 1.5653 1.3381 3.1153 1.8588 2.6787 2.5702 3.3826 2.1321 2.3200 2.6158 5.4012 2.7346 3.2562 2.8966 3.2706 3.6299 6.5906 4.0511 3.2982 2.5483 3.6098 1.9171 2.1336 2.9034 1.6425 2.7759 2.2316 1.3781 2.2922 2.1782 1.3475 1.7469 2.0442 2.2587 2.0643 1.7687 1.6710 1.6113 2.1972 1.8274 1.7606 1.6700 2.1036 1.4598 1.3923 2.1676 1.3732 1.3689 1.5512 1.3898 1.4749 1.7660 1.4728 1.5144 1.5848 1.4335 1.2883 1.2237 2.1380 1.1888 1.0921 1.0541 1.0828 1.0607 1.0543 1.0454 1.0851 1.0950 1.1312 1.0778 8.0788 6.3663 1.0527 1.0375 1.0592 1.0385 1.0586 1.0623 1.0987 1.0646 1.0770 1.0969 1.0964 1.1010 1.0888 1.1025 1.0981 1.1006 1.1020 1.0952 1.0910 1.0914 0.0008 0.0026 0.0042 0.0160 0.0109 0.0130 0.0296 0.0285 0.0302 0.0798 0.0500 0.0978 0.1285 0.1913 0.1398 0.1792 0.2407 0.5441 0.3011 0.4730 0.4406 0.5661 0.8336 1.6921 1.1560 0.9854 0.8960 1.2795 0.7302 0.8706 1.2028 0.7298 1.3406 1.1553 0.7276 1.2817 1.2321 0.7854 1.0246 1.2582 1.3950 1.3545 1.1953 1.1528 1.1609 1.6071 1.3660 1.3706 1.3168 1.6910 1.2357 1.1966 1.8792 1.2257 1.2486 1.4537 1.3354 1.4413 1.7431 1.5102 1.5873 1.6890 1.5701 1.4629 1.4104 2.5524 1.4294 1.3551 1.3154 1.3614 1.3417 1.3379 1.3331 1.3942 1.4119 1.4680 1.3989 12.1393 10.7621 5.1844 5.3533 5.4675 5.3819 5.5831 5.6683 5.8810 5.7283 5.8231 5.9361 5.9480 6.0343 5.9721 6.1178 6.1495 6.1660 6.2030 6.1655 6.1607 6.1644 0.0747 1.2607 0.9580 2.6746 0.1865 0.1054 0.7646 1.8069 0.4751 2.8572 0.5377 1.5360 1.3281 10.2916 4.4323 0.5069 2.6958 1.4261 11.4985 4.2987 12.4914 2.9087 14.2505 5.2516 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