Gaussian 09 GINC-KIMIK2025 CBGUSER 000158579 EM64L-G09RevD.01 2-Sep-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 266.19009999999986 0 1 AuxInfo=1/0/N:21,20,18,16,17,14,15,12,11,9,10,8,7,6,13,19,4,3,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:36OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s6s8;s8;s7;s8s11;s3s4s5;s10;s10;s14;s15;s16s17;s1s2s5;s1;s20;s9;s3;s11;s12;s14;s15;s5;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27630.inp" -scrdir="/scratch/" chk=000158579.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 000158579 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 16 16 14 14 14 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 10 10 11 11 12 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 19 20 19 6 13 23 7 13 13 19 28 7 9 11 9 10 12 22 14 15 12 24 25 16 26 17 27 18 29 18 30 31 21 32 33 34 35 36 1.3703 1.4326 1.2247 1.3713 1.3671 1.0112 1.376 1.3142 1.3705 1.3958 1.0169 1.392 1.3954 1.405 1.3987 1.4481 1.3969 1.0853 1.3943 1.3943 1.4006 1.0853 1.0884 1.3948 1.0875 1.3948 1.0875 1.3948 1.0862 1.395 1.0861 1.086 1.5138 1.0955 1.0956 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 6 6 13 7 13 13 19 3 3 7 4 4 6 9 9 10 6 6 8 8 8 14 7 7 12 8 8 11 3 3 4 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 1 1 2 1 1 1 21 21 32 20 20 20 34 34 35 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 13 23 23 13 19 28 28 7 9 9 6 11 11 10 12 12 8 22 22 14 15 15 12 24 24 11 25 25 4 5 5 16 26 26 17 27 27 18 29 29 18 30 30 17 31 31 2 5 5 21 32 33 32 33 33 34 35 36 35 36 36 116.0872 107.7745 126.131 126.0946 105.044 127.3347 116.2046 116.4606 104.3979 132.2815 123.3205 110.8249 129.9992 119.1759 119.2632 121.253 119.4838 116.7454 121.0323 122.2224 119.9503 119.9671 120.0826 118.4967 121.0429 120.4604 121.0085 120.5594 118.4322 111.9587 120.4171 127.6242 119.9579 120.9851 119.057 119.9553 120.9873 119.0573 120.0076 120.0077 119.9847 120.0014 120.0135 119.9852 119.9952 120.0047 120.0002 123.2905 109.304 127.4055 109.003 109.4362 109.4359 109.7466 109.7453 109.459 110.9554 110.6084 110.6065 108.8429 108.849 106.8645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 19 19 19 13 13 23 23 6 6 23 23 13 13 7 7 19 19 28 28 13 13 28 28 3 3 9 9 3 3 7 7 4 4 6 6 10 10 12 12 9 9 12 12 9 9 10 10 8 8 15 15 8 8 14 14 7 7 24 24 10 10 26 26 10 10 27 27 14 14 29 29 15 15 30 30 1 1 1 32 32 32 33 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 19 19 20 20 20 6 6 6 6 13 13 13 13 7 7 13 13 13 13 13 13 19 19 19 19 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 2 5 21 32 33 7 9 7 9 4 5 4 5 6 11 3 5 3 4 3 4 1 2 1 2 4 11 4 11 8 22 8 22 12 24 12 24 6 22 6 22 14 15 14 15 11 25 11 25 16 26 16 26 17 27 17 27 8 25 8 25 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 34 35 36 34 35 36 34 35 36 0.0026 -179.99 179.9992 -59.9709 59.971 -0.0057 179.9971 -179.987 0.0158 0.0055 -179.9169 179.9868 0.0644 -0.0011 -179.9894 -0.0027 179.9128 179.9966 0.0875 -0.0221 -179.9312 -179.9988 0.009 0.02 -179.9722 0.0043 179.994 -179.9982 -0.0085 -179.9998 -0.0114 0.0034 179.9919 179.9972 -0.0084 0.0098 -179.9958 179.9768 -0.0115 0.0001 -179.9882 90.0505 -89.9742 -89.9723 90.003 0.0017 179.9933 -179.9751 0.0166 179.9847 -0.0139 0.0094 -179.9892 -179.979 0.0187 -0.0037 179.994 -0.0066 -179.9984 179.999 0.0072 -0.0086 179.9997 179.99 -0.0016 -0.0028 -179.9999 179.9995 0.0024 0.0022 179.9947 179.9938 -0.0137 0.0035 -179.989 -179.9994 0.0081 -179.9965 -59.0988 59.0994 60.1654 -178.9368 -60.7387 -60.1597 60.7381 178.9362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 9549 LenP2D= 30555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.99D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00583 0.01261 0.01453 0.01747 0.01853 0.01914 0.01921 0.01939 0.02050 0.02072 0.02078 0.02082 0.02085 0.02099 0.02104 0.02116 0.02126 0.02132 0.02138 0.02156 0.02157 0.02157 0.02158 0.02159 0.02161 0.02161 0.02164 0.02224 0.02396 0.05161 0.05465 0.05717 0.05844 0.10841 0.13567 0.15157 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16021 0.16071 0.16240 0.19846 0.21997 0.22000 0.22004 0.22235 0.22481 0.23489 0.23587 0.24100 0.24790 0.25000 0.25000 0.25000 0.25061 0.25490 0.26639 0.30677 0.33502 0.34178 0.34241 0.34257 0.34350 0.34529 0.35016 0.35102 0.35179 0.35262 0.35276 0.35303 0.35362 0.35447 0.38851 0.39787 0.41731 0.42204 0.42539 0.44245 0.44839 0.45396 0.45789 0.45841 0.46036 0.46255 0.46386 0.46485 0.46563 0.46679 0.48334 0.48638 0.50351 0.51268 0.52120 0.61072 0.93369 RFO step: Lambda=-1.16114769D-05. 1 2 3 0.00190742 0.00000275 0.00000000 0.00000195 0.00000124 0.00000124 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.66925 2.81225 2.35184 2.66362 2.66732 1.92452 2.67862 2.52517 2.64315 2.64852 1.93021 2.71479 2.65677 2.66705 2.67980 2.84235 2.70205 2.06982 2.68339 2.68340 2.66629 2.06730 2.07020 2.67163 2.07159 2.67164 2.07159 2.67283 2.07150 2.67282 2.07151 2.07123 2.88316 2.08942 2.08942 2.08902 2.08537 2.08537 2.00690 1.86340 2.19773 2.22206 1.82391 2.21926 2.07012 1.99380 1.82477 2.31478 2.14364 1.93492 2.26352 2.08475 2.09461 2.09830 2.09028 2.04744 2.13886 2.09688 2.10595 2.10603 2.07120 2.06181 2.09870 2.12268 2.13043 2.06501 2.08774 1.97778 2.07011 2.23529 2.10651 2.07948 2.09719 2.10649 2.07949 2.09720 2.09775 2.08989 2.09554 2.09777 2.08989 2.09553 2.08664 2.09827 2.09827 2.18548 1.84779 2.24991 1.86531 1.89406 1.89405 1.96212 1.96211 1.88419 1.91237 1.93681 1.93683 1.89014 1.89013 1.89634 0.00016 3.14141 3.14143 -1.02180 1.02150 0.00000 -3.14153 3.14136 -0.00017 -0.00001 3.14149 -3.14136 0.00013 -0.00002 3.14153 0.00002 -3.14147 -3.14072 0.00076 0.00081 -3.14089 -3.14138 -0.00015 0.00027 3.14150 0.00001 -3.14154 3.14154 0.00000 3.14147 -0.00001 -0.00005 -3.14152 -3.14149 0.00006 0.00005 -3.14159 -3.14137 0.00011 0.00005 3.14153 1.57311 -1.57096 -1.56831 1.57080 -0.00001 3.14158 3.14141 -0.00018 3.13973 0.00170 0.00056 -3.13747 -3.13972 -0.00174 -0.00056 3.13742 -0.00004 3.14155 -3.14159 0.00000 0.00020 -3.14001 3.13820 -0.00201 -0.00022 3.13997 -3.13816 0.00203 -0.00098 -3.14093 3.13923 -0.00072 0.00098 3.14093 -3.13920 0.00075 -3.14159 -1.05516 1.05516 1.06529 -3.13147 -1.02115 -1.06530 1.02113 3.13146 0.00062 0.00096 -0.00097 -0.00092 -0.00065 -0.00002 -0.00055 -0.00075 -0.00046 -0.00046 -0.00001 -0.00069 0.00029 -0.00017 -0.00023 -0.00059 -0.00023 -0.00012 -0.00018 -0.00018 0.00013 -0.00008 -0.00016 0.00002 -0.00014 0.00002 -0.00014 -0.00017 -0.00010 -0.00017 -0.00010 -0.00010 -0.00023 -0.00025 -0.00025 -0.00021 -0.00005 -0.00005 -0.00036 -0.00013 0.00009 0.00004 -0.00025 0.00001 -0.00020 0.00019 0.00007 -0.00005 -0.00002 0.00005 -0.00023 0.00018 -0.00009 0.00005 0.00004 -0.00007 -0.00001 0.00007 -0.00003 -0.00002 0.00006 -0.00009 0.00004 0.00006 -0.00005 0.00018 -0.00014 0.00025 0.00003 -0.00028 -0.00003 0.00012 -0.00009 -0.00003 0.00012 -0.00009 -0.00002 0.00007 -0.00005 -0.00002 0.00007 -0.00005 0.00004 -0.00002 -0.00002 0.00009 -0.00018 0.00008 -0.00008 -0.00005 -0.00004 0.00001 0.00001 0.00014 0.00009 0.00009 0.00009 -0.00005 -0.00005 -0.00017 -0.00001 0.00001 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00010 0.00014 0.00006 -0.00010 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0.00109 0.00257 0.00088 0.00034 0.00034 -0.00028 -0.00028 -0.00104 -0.00067 0.00082 -0.00006 -0.00063 0.00049 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00008 -0.00005 0.00006 -0.00005 -0.00001 0.00005 -0.00007 -0.00004 0.00009 -0.00001 0.00011 -0.00088 0.00068 -0.00090 0.00066 0.00004 0.00000 0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00006 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00081 0.00033 0.00078 0.00030 -0.00002 -0.00003 0.00002 0.00000 -0.00054 -0.00074 -0.00007 -0.00026 0.00054 0.00073 0.00007 0.00025 0.00002 0.00004 -0.00002 -0.00001 -0.00003 -0.00005 0.00017 0.00015 0.00003 0.00004 -0.00016 -0.00015 0.00013 -0.00002 0.00015 0.00000 -0.00013 0.00002 -0.00014 0.00001 -0.00002 0.00041 -0.00045 0.00250 0.00293 0.00207 -0.00251 -0.00208 -0.00294 2.67186 2.81676 2.35072 2.66210 2.66636 1.92447 2.67828 2.52375 2.64234 2.64737 1.93019 2.71327 2.65723 2.66649 2.67947 2.84101 2.70164 2.06949 2.68309 2.68309 2.66657 2.06709 2.06977 2.67162 2.07123 2.67163 2.07123 2.67248 2.07126 2.67248 2.07126 2.07096 2.88213 2.08862 2.08862 2.08859 2.08514 2.08514 2.00420 1.86260 2.19827 2.22231 1.82286 2.21913 2.06941 1.99464 1.82522 2.31472 2.14325 1.93515 2.26230 2.08574 2.09424 2.09868 2.09026 2.04721 2.13917 2.09680 2.10581 2.10593 2.07145 2.06133 2.09860 2.12325 2.13016 2.06569 2.08733 1.97896 2.07006 2.23417 2.10636 2.07991 2.09691 2.10635 2.07992 2.09691 2.09768 2.09030 2.09521 2.09769 2.09029 2.09520 2.08684 2.09817 2.09817 2.18572 1.84670 2.25076 1.86379 1.89228 1.89230 1.96321 1.96320 1.88675 1.91325 1.93715 1.93716 1.88986 1.88986 1.89530 -0.00050 -3.14096 3.14137 -1.02243 1.02199 -0.00001 -3.14153 3.14137 -0.00015 -0.00004 3.14157 -3.14141 0.00019 -0.00007 3.14152 0.00006 -3.14154 -3.14076 0.00085 0.00080 -3.14078 3.14093 0.00053 -0.00063 -3.14103 0.00005 -3.14154 3.14158 -0.00001 3.14148 -0.00002 -0.00004 -3.14154 -3.14155 0.00004 0.00004 -3.14156 -3.14140 0.00010 0.00005 3.14156 1.57392 -1.57063 -1.56753 1.57110 -0.00003 3.14155 3.14143 -0.00018 3.13918 0.00096 0.00049 -3.13773 -3.13918 -0.00101 -0.00048 3.13768 -0.00002 3.14159 3.14158 0.00000 0.00017 -3.14006 3.13836 -0.00186 -0.00019 3.14001 -3.13832 0.00188 -0.00085 -3.14095 3.13938 -0.00072 0.00085 3.14095 -3.13934 0.00076 3.14157 -1.05475 1.05471 1.06779 -3.12853 -1.01908 -1.06781 1.01906 3.12852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000972 0.000197 0.008840 0.001909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.064124e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 10 10 11 11 12 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 19 20 19 6 13 23 7 13 13 19 28 7 9 11 9 10 12 22 14 15 12 24 25 16 26 17 27 18 29 18 30 31 21 32 33 34 35 36 1.4125 1.4882 1.2445 1.4095 1.4115 1.0184 1.4175 1.3363 1.3987 1.4015 1.0214 1.4366 1.4059 1.4113 1.4181 1.5041 1.4299 1.0953 1.42 1.42 1.4109 1.094 1.0955 1.4138 1.0962 1.4138 1.0962 1.4144 1.0962 1.4144 1.0962 1.096 1.5257 1.1057 1.1057 1.1055 1.1035 1.1035 -DE/DX = 0.0006|-DE/DX = 0.001|-DE/DX = -0.001|-DE/DX = -0.0009|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 19 6 6 13 7 13 13 19 3 3 7 4 4 6 9 9 10 6 6 8 8 8 14 7 7 12 8 8 11 3 3 4 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 1 1 2 1 1 1 21 21 32 20 20 20 34 34 35 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 13 23 23 13 19 28 28 7 9 9 6 11 11 10 12 12 8 22 22 14 15 15 12 24 24 11 25 25 4 5 5 16 26 26 17 27 27 18 29 29 18 30 30 17 31 31 2 5 5 21 32 33 32 33 33 34 35 36 35 36 36 114.9869 106.7648 125.9207 127.3146 104.5026 127.1541 118.6093 114.2365 104.5513 132.627 122.8216 110.8627 129.69 119.4473 120.0122 120.2236 119.7643 117.3097 122.5479 120.1424 120.6618 120.6669 118.6712 118.1332 120.2464 121.6204 122.0646 118.3166 119.6189 113.3186 118.6088 128.0725 120.6941 119.1454 120.1602 120.6932 119.146 120.1605 120.1925 119.7419 120.0655 120.1933 119.7417 120.0649 119.5556 120.2222 120.222 125.2188 105.8707 128.9105 106.8744 108.5215 108.521 112.4212 112.4206 107.956 109.5704 110.9713 110.9719 108.2969 108.2967 108.6524 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 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 20 20 19 19 19 13 13 23 23 6 6 23 23 13 13 7 7 19 19 28 28 13 13 28 28 3 3 9 9 3 3 7 7 4 4 6 6 10 10 12 12 9 9 12 12 9 9 10 10 8 8 15 15 8 8 14 14 7 7 24 24 10 10 26 26 10 10 27 27 14 14 29 29 15 15 30 30 1 1 1 32 32 32 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 19 19 20 20 20 6 6 6 6 13 13 13 13 7 7 13 13 13 13 13 13 19 19 19 19 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 2 5 21 32 33 7 9 7 9 4 5 4 5 6 11 3 5 3 4 3 4 1 2 1 2 4 11 4 11 8 22 8 22 12 24 12 24 6 22 6 22 14 15 14 15 11 25 11 25 16 26 16 26 17 27 17 27 8 25 8 25 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 34 35 36 34 35 36 34 35 0.0095 -180.0104 179.9909 -58.5448 58.5276 0.0001 -179.9962 179.9865 -0.0097 -0.0006 179.9939 -179.9868 0.0077 -0.0009 179.9962 0.0009 -179.993 -179.9499 0.0437 0.0466 -179.9598 180.0122 -0.0086 0.0156 -180.0052 0.0005 -179.9969 179.9972 -0.0002 179.9929 -0.0004 -0.0027 -179.9961 -179.9942 0.0033 0.0027 -179.9998 -179.9871 0.0064 0.0031 179.9967 90.1326 -90.0092 -89.8577 90.0005 -0.0007 179.9993 179.9896 -0.0104 179.8932 0.0972 0.0322 -179.7638 -179.8928 -0.0999 -0.0318 179.7611 -0.0023 179.9977 180.0003 0.0003 0.0116 -179.9093 179.8055 -0.1153 -0.0123 179.9072 -179.8032 0.1163 -0.056 -179.9619 179.8646 -0.0413 0.0564 179.9623 -179.8629 0.0431 180.0002 -60.4562 60.4564 61.0364 -179.4199 -58.5074 -61.037 58.5067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 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8.750931 11.103960 8.029171 9.303322 5.130116 11.969277 11.785765 13.345232 13.180795 13.909369 2.696639 1.105674 2.199344 9.259334 6.579947 8.012852 10.190671 11.648369 11.311222 4.209904 14.052870 13.774023 14.992866 0.000000 2.117203 2.718571 6.327554 5.546510 3.956331 7.369403 6.929674 9.634261 8.750746 11.103729 8.029407 9.303404 5.130203 11.785064 11.969403 13.180045 13.345227 13.908954 2.696506 1.105675 2.199337 9.259003 6.579564 8.013255 10.190791 11.310195 11.648896 4.209940 13.772971 14.053106 14.992399 1.788520 0.000000 3.391038 4.906785 8.000203 7.644256 5.635977 9.217769 8.993685 11.587129 10.554140 13.016958 10.195257 11.411934 6.987825 13.765791 13.765780 15.124668 15.124660 15.765137 4.581271 2.163265 1.105460 10.901260 8.007917 10.268068 12.356457 13.360900 13.360902 5.514657 15.752868 15.752870 16.831232 2.543679 2.543674 0.000000 2.679103 4.696138 6.956585 6.989379 4.753862 8.252717 8.236357 10.648116 9.519010 12.019585 9.526910 10.636354 6.131658 12.663871 12.835217 13.992439 14.147797 14.690895 4.014637 2.179611 1.103529 9.755089 6.826196 9.753430 11.635761 12.214715 12.528309 4.418863 14.560515 14.825203 15.735157 3.114394 2.548088 1.790469 0.000000 2.679114 4.696227 6.956739 6.989135 4.753845 8.252797 8.236227 10.648220 9.519190 12.019809 9.526725 10.636295 6.131596 12.835906 12.663728 14.148534 13.992428 14.691299 4.014738 2.179618 1.103528 9.755411 6.826570 9.753113 11.635670 12.529267 12.214203 4.418834 14.826207 14.560281 15.735612 2.548110 3.114394 1.790466 1.792904 0.000000 1.4411604 0.0897633 0.0872394 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= 220 220 222 222 222 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 9431 LenP2D= 30094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.63D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -931.773669681433 -931.614232808114 0.159436873319 -932.064819136549 -0.450586328435 -932.058502763424 0.006316373125 -932.144785225284 -0.086282461860 -932.205674124750 -0.060888899466 -932.206958002959 -0.001283878209 -932.207144781402 -0.000186778443 -932.207181207792 -0.000036426391 -932.207183925603 -0.000002717811 -932.207072677254 0.000111248349 -932.207072734727 -0.000000057472 -932.207072965642 -0.000000230916 -932.207073121370 -0.000000155727 -932.207073135081 -0.000000013712 -932.207073135938 -0.000000000857 -932.207073136112 -0.000000000174 -932.207073136120 -0.000000000008 -932.207073136 18 9.292386330396e+02 -5.126128176328e+03 1.788344678167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.96763174e-01 -2.26787692e+00 1.69805174e-03 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 8 8 7 7 7 6 6 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 -0.008321468 -0.037223579 0.000014628 -0.001218175 0.035103848 -0.000017962 0.003809225 -0.042314631 0.000061760 0.022376297 0.030309668 -0.000031985 0.016989567 -0.017168027 0.000051779 -0.025624221 -0.017319162 0.000042280 -0.015365302 0.032382986 -0.000042059 0.009267272 -0.009567558 -0.000018484 0.007309328 -0.005457574 0.000002760 -0.005118730 -0.001263001 0.000020342 0.001092451 0.006931313 0.000014081 0.010492086 0.019347954 -0.000028456 0.011217518 0.014905621 -0.000093777 -0.003507737 -0.000862733 0.012911264 -0.003541039 -0.000926208 -0.012916061 -0.006115569 -0.001436867 0.009596194 -0.006078000 -0.001482748 -0.009404398 -0.013510203 -0.003227682 -0.000147205 -0.014083496 -0.004143192 0.000031387 0.024541577 0.009984880 -0.000003632 -0.004533060 -0.009337228 -0.000014288 -0.005264361 -0.005344174 0.000009685 -0.001450081 -0.006749731 0.000014406 0.003713214 0.005163959 -0.000007766 -0.005029913 0.001084856 -0.000003626 0.005253985 0.001366188 0.003229831 0.005250957 0.001356478 -0.003218901 0.006036659 -0.003524783 -0.000003722 -0.003335845 -0.000742452 0.005844102 -0.003351720 -0.000765292 -0.005886540 -0.006801022 -0.001582714 -0.000001987 -0.001267249 0.007309425 -0.003226936 -0.001266076 0.007302300 0.003209380 0.005094180 0.003688860 -0.000010419 0.001167722 -0.002907300 0.006017056 0.001171230 -0.002891704 -0.005992733 0.042314631 0.010735674 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -932.226376979150 -932.226494516486 -0.000117537336 -932.226451184919 0.000043331567 -932.226524148696 -0.000072963777 -932.226426801529 0.000097347168 -932.226426258967 0.000000542562 -932.226427220253 -0.000000961286 -932.226427215809 0.000000004443 -932.226427261867 -0.000000046057 -932.226427262631 -0.000000000764 -932.226427262884 -0.000000000253 -932.226427262912 -0.000000000028 -932.226427263 12 9.276978487027e+02 -5.070159303240e+03 1.761347651766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806687 -18.757067 -14.064835 -14.062323 -13.988719 -10.057949 -10.016160 -9.960658 -9.949501 -9.929354 -9.915289 -9.914707 -9.912167 -9.906423 -9.906299 -9.905945 -9.904502 -9.904489 -9.902334 -9.900571 -9.900085 -1.016896 -0.953623 -0.935834 -0.875479 -0.815996 -0.784096 -0.763465 -0.713027 -0.695973 -0.677627 -0.672548 -0.655087 -0.618804 -0.577244 -0.569478 -0.565629 -0.543221 -0.538318 -0.525805 -0.512785 -0.490837 -0.473633 -0.450186 -0.443481 -0.441525 -0.417541 -0.406018 -0.404203 -0.401310 -0.395547 -0.387341 -0.384565 -0.379842 -0.371265 -0.364988 -0.354519 -0.341383 -0.331675 -0.323816 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1.576618 1.628571 1.450996 1.586572 1.720908 1.488003 1.546855 1.400417 1.446728 1.194287 1.521820 1.140199 1.504150 1.401845 1.340361 2.133277 1.347748 1.315821 1.414893 1.186701 1.732763 1.253540 1.453174 1.188778 1.118084 1.955494 1.252659 1.278594 1.370787 1.528484 1.493650 1.688338 2.099402 2.284343 1.129514 1.207750 2.139924 1.390710 1.578525 1.782323 1.479272 1.454187 1.832899 1.782403 1.394031 2.223985 2.220516 1.567453 1.371901 1.541243 1.315402 1.185258 1.141149 1.852615 2.018398 1.140777 1.277586 1.118994 1.598334 1.443254 1.304443 1.232537 1.100654 1.395944 1.748605 1.473044 1.198835 1.480457 1.964682 1.617113 1.161799 0.836499 1.894494 1.407476 1.028038 1.459835 1.111761 1.339785 1.535371 1.397072 1.345515 1.219877 2.037704 1.240616 1.845690 1.407301 1.801494 1.357087 1.748862 1.221692 1.906214 1.469053 2.423541 1.356145 2.065851 1.959375 1.437974 1.985390 2.036468 1.788017 1.418163 1.540806 1.435397 1.936066 2.007031 1.761263 1.629915 1.892000 2.006639 2.676278 2.671448 2.399299 1.970423 2.346127 2.799309 1.611672 2.524053 1.836000 1.661012 2.996506 2.066855 2.073284 2.301103 1.851562 2.052888 2.108450 2.511873 2.936922 2.671246 2.127505 2.285750 2.029357 2.595122 2.448504 2.009802 2.734827 2.425278 2.636533 2.733790 2.702505 2.413979 2.656286 2.370152 2.687619 2.726769 2.705620 2.791368 2.776606 2.862767 2.858726 2.691758 2.926708 2.976606 2.957702 2.864806 3.009027 2.918996 2.793519 2.832929 3.076144 2.833415 2.779850 2.465096 2.777446 2.641481 2.660906 2.754640 2.685611 2.828521 2.531062 2.709365 2.927155 2.971838 2.769895 2.786017 2.663393 3.020609 3.545315 3.791834 3.008982 3.068554 3.999769 5.079417 5.295208 57.408358 57.396964 57.405434 57.398015 57.404510 57.411087 57.406610 57.408066 57.381979 57.406416 57.399726 57.395054 57.390748 57.396849 57.378893 57.385301 80.074111 80.072533 80.068409 105.848304 105.844982 9.276978487027D+02 PT1232.900S Sat Sep 2 01:22:03 2017 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 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6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 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0.08725 0.26020 1.17432 0.81430 0.77648 0.19015 0.82167 0.86997 0.86356 -0.03012 0.17042 0.18733 1.17441 0.81401 0.75352 0.54898 0.91028 0.76579 0.92815 0.07190 0.23865 0.17774 1.17441 0.81401 0.75352 0.54898 0.91028 0.76576 0.92818 0.07188 0.23853 0.17791 1.17442 0.81415 0.75575 0.51911 0.90883 0.76132 0.93145 0.03039 0.23535 0.09032 1.17442 0.81415 0.75575 0.51910 0.90883 0.76134 0.93143 0.03040 0.23552 0.09012 1.17442 0.81418 0.75499 0.53478 0.92730 0.76497 0.90920 0.14696 0.24205 -0.02792 1.17450 0.81429 0.79886 0.13626 0.82540 0.85444 0.79010 0.10594 0.07805 0.15542 1.17444 0.81423 0.75044 0.59904 0.69009 0.90273 0.98105 0.01466 0.08761 0.19946 1.17422 0.81436 0.72601 0.68229 0.89604 0.88909 0.93487 0.16919 0.15866 0.22868 0.51328 0.23571 0.49060 0.20510 0.51207 0.23754 0.51463 0.24083 0.51494 0.23995 0.51494 0.23995 0.48892 0.17990 0.51600 0.25805 0.51600 0.25805 0.51591 0.25609 0.51297 0.25564 0.51297 0.25565 0.50700 0.27765 0.50885 0.26274 0.50885 0.26274 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N C C 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 -0.320908 -0.199466 -0.509394 -0.026779 -0.412970 0.335179 0.008169 0.318414 -0.518749 0.253234 -0.321845 -0.382883 0.161919 -0.383424 -0.383456 -0.221082 -0.221073 -0.240945 0.266739 -0.213749 -0.673408 0.251002 0.304299 0.250388 0.244536 0.245114 0.245107 0.331177 0.225958 0.225952 0.228001 0.231389 0.231383 0.215352 0.228408 0.228413 0.00000 3.82721840e-01 -2.23755535e+00 1.51233586e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9728 -5.6873 0.0038 5.7699 -92.6077 -120.5195 -119.2807 -14.6109 0.0038 0.0117 18.1950 -9.7169 -8.4781 -14.6109 0.0038 0.0117 125.8693 -7.5478 0.1573 -12.8061 -68.6397 0.1142 -26.3100 -2.3425 0.0260 -0.0666 -11790.6595 -742.1915 -365.3318 35.9905 -0.0710 -99.0368 -0.0641 0.1309 0.1546 -2753.7692 -2348.1826 -214.7531 0.4911 0.2154 24.2643 0 -932.2264273 9.241E-9 3.625E-4 13.5275196,-7.2242722,-6.3032474,-10.8628205,0.002791,0.0087026 C01 [X(C16H15N3O2)] 0.3827218 -2.2375553 0.0015123 @ -0.000492952 -0.001115707 0.000011808 -0.000091902 -0.000967931 0.000019014 -0.000309058 0.000675140 -0.000000729 -0.000026342 -0.000449848 -0.000005046 0.000304268 0.000480284 0.000011724 0.001400910 0.000385545 -0.000003539 0.000018177 -0.000809847 0.000002373 -0.000201742 0.000030675 0.000005275 -0.000579093 -0.000124780 -0.000004913 0.000265584 -0.000016519 -0.000006412 0.000383753 0.000221011 0.000001103 -0.000473372 -0.000318071 0.000005086 -0.000734335 -0.000060118 0.000012634 0.000324254 0.000106975 -0.000102857 0.000328138 0.000095738 0.000106209 -0.000105325 -0.000024873 0.000034559 -0.000106927 -0.000025659 -0.000039130 0.000087055 0.000027268 0.000003340 -0.000703416 0.001429256 -0.000049512 0.001303287 0.001046980 0.000003924 -0.000051518 0.000448590 0.000000491 0.000072543 0.000106425 -0.000000641 0.000027010 0.000018699 -0.000000449 -0.000012315 -0.000083142 -0.000000266 0.000220431 0.000000680 -0.000000523 -0.000147451 -0.000053260 -0.000065666 -0.000147702 -0.000052967 0.000065491 -0.000199009 -0.000027721 -0.000002688 -0.000004394 -0.000001511 -0.000114726 -0.000003680 -0.000000628 0.000115753 0.000096958 0.000024441 -0.000000043 -0.000143352 -0.000318556 0.000069129 -0.000141656 -0.000317433 -0.000070150 -0.000166806 -0.000142352 -0.000000022 0.000005197 -0.000093160 -0.000128813 0.000004783 -0.000093626 0.000128213 266.19009999999986 AuxInfo=1/0/N:21,20,18,16,17,14,15,12,11,9,10,8,7,6,13,19,4,3,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:36OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s6s8;s8;s7;s8s11;s3s4s5;s10;s10;s14;s15;s16s17;s1s2s5;s1;s20;s9;s3;s11;s12;s14;s15;s5;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000158579 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:21,20,18,16,17,14,15,12,11,9,10,8,7,6,13,19,4,3,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:36OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s6s8;s8;s7;s8s11;s3s4s5;s10;s10;s14;s15;s16s17;s1s2s5;s1;s20;s9;s3;s11;s12;s14;s15;s5;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23512.inp" -scrdir="/scratch/" chk=000158579-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000158579 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 16 16 14 14 14 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001429 0.000362 0.018555 0.004284 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.341340e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.8873688344 240 564 240 74 74 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:21,20,18,16,17,14,15,12,11,9,10,8,7,6,13,19,4,3,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:36OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s6s8;s8;s7;s8s11;s3s4s5;s10;s10;s14;s15;s16s17;s1s2s5;s1;s20;s9;s3;s11;s12;s14;s15;s5;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360434 0.000000 4.620846 4.424262 0.000000 4.408138 3.048028 2.295889 0.000000 2.245491 2.388378 2.416456 2.459073 0.000000 5.827768 5.170193 1.409526 2.350199 3.582289 0.000000 5.685813 4.465310 2.251247 1.417466 3.555180 1.436603 0.000000 8.205680 7.273908 3.787272 4.236093 5.965906 2.411837 2.835689 0.000000 7.164614 6.573700 2.578249 3.686274 4.925988 1.405902 2.495971 1.418091 0.000000 9.627383 8.774065 5.097009 5.739531 7.381938 3.799684 4.339395 1.504107 2.531219 0.000000 6.964106 5.463575 3.591451 2.560531 4.911771 2.459532 1.411344 2.485414 2.892879 3.849147 0.000000 8.104361 6.789468 4.160282 3.787320 5.944315 2.782910 2.420856 1.429863 2.469180 2.538143 1.410939 0.000000 3.612244 3.031528 1.411485 1.336264 1.398692 2.264240 2.177952 4.599554 3.654957 6.043276 3.564241 4.548085 0.000000 10.392767 9.574711 5.890520 6.577785 8.167503 4.658267 5.208522 2.541085 3.411169 1.419990 4.698103 3.414303 6.857893 0.000000 10.392631 9.575552 5.889849 6.578130 8.167242 4.657844 5.208891 2.541151 3.410294 1.419992 4.699142 3.415481 6.857714 2.442865 0.000000 11.748529 10.976378 7.198600 7.971169 9.521483 5.998522 6.591222 3.841649 4.684910 2.462644 6.029988 4.686156 8.225235 1.413767 2.823101 0.000000 11.748411 10.977112 7.198053 7.971453 9.521260 5.998193 6.591512 3.841688 4.684272 2.462638 6.030795 4.687010 8.225086 2.823085 1.413769 2.444309 0.000000 12.375724 11.619513 7.775233 8.588898 10.135762 6.571930 7.188965 4.354026 5.211124 2.849920 6.601626 5.212731 8.834933 2.451638 2.451646 1.414402 1.414397 0.000000 1.412508 1.244541 3.752870 3.069874 1.401534 4.771444 4.413859 7.069504 6.161287 8.534648 5.628806 6.830825 2.507697 9.325048 9.325321 10.706461 10.706700 11.339425 0.000000 1.488178 2.778782 6.039274 5.491556 3.626507 7.173232 6.856704 9.505208 8.541999 10.958934 8.036728 9.269471 4.915878 11.727474 11.727645 13.102771 13.102926 13.743983 2.446574 0.000000 2.420865 4.270892 6.972973 6.792063 4.652072 8.228340 8.099036 10.617970 9.541184 12.026201 9.352591 10.519364 6.031132 12.771194 12.770998 14.116266 14.116091 14.747638 3.728088 1.525702 0.000000 7.546417 7.264877 2.951937 4.547984 5.367160 2.198448 3.497639 2.184166 1.095301 2.743524 3.988125 3.462472 4.249600 3.460074 3.458396 4.554939 4.553665 5.017666 6.696995 8.983897 9.848306 0.000000 4.721941 5.006098 1.018412 3.269859 2.730745 2.169842 3.242608 4.329960 2.966522 5.469789 4.535763 4.942848 2.184542 6.198252 6.197232 7.423374 7.422524 7.969882 4.132269 6.199741 6.934633 2.964016 0.000000 7.193844 5.397172 4.428321 2.871339 5.329961 3.456069 2.178099 3.481511 3.986845 4.729807 1.093969 2.192264 4.098736 5.513382 5.514806 6.796791 6.797942 7.360827 5.800023 8.107957 9.509691 5.082094 5.419484 0.000000 9.091370 7.632744 5.254245 4.712504 6.970411 3.878099 3.417566 2.175013 3.447949 2.717706 2.172263 1.095505 5.582578 3.428867 3.430721 4.518599 4.520000 4.980645 7.781074 10.201215 11.494903 4.349201 6.035176 2.526010 0.000000 10.031128 9.205293 5.686601 6.297488 7.853899 4.520704 5.006121 2.741651 3.452953 2.175861 4.558928 3.453181 6.580064 1.096239 3.434932 2.181239 3.919317 3.445378 8.970727 11.337205 12.382610 3.587116 6.019620 5.339547 3.557487 0.000000 10.030904 9.206860 5.685397 6.298140 7.853441 4.519954 5.006814 2.741771 3.451446 2.175870 4.560827 3.455243 6.579754 3.434937 1.096239 3.919333 2.181243 3.445383 8.971253 11.337540 12.382278 3.584279 6.017789 5.342148 3.560641 4.337954 0.000000 2.248085 3.222181 2.586412 3.339334 1.021422 3.943517 4.242378 6.352930 5.161190 7.683407 5.644090 6.537429 2.089933 8.434958 8.434185 9.741216 9.740549 10.337123 2.045220 3.735801 4.450069 5.400141 2.496654 6.177577 7.602442 8.137324 8.135931 0.000000 12.404509 11.655178 7.918763 8.696282 10.206315 6.765587 7.349071 4.716416 5.496765 3.452049 6.792628 5.496191 8.937719 2.176701 3.919279 1.096193 3.439562 2.180756 11.382586 13.751738 14.747202 5.331833 8.113709 7.519982 5.294303 2.508358 5.015504 10.408108 0.000000 12.404327 11.656418 7.917893 8.696754 10.205961 6.765082 7.349541 4.716481 5.495811 3.452046 6.793904 5.497487 8.937488 3.919265 2.176704 3.439560 1.096195 2.180747 11.383001 13.752015 14.746922 5.329914 8.112344 7.521833 5.296425 5.015491 2.508361 10.407015 4.348444 0.000000 13.444128 12.714407 8.834079 9.684830 11.207797 7.653422 8.284934 5.450073 6.281903 3.945967 7.679027 6.282388 9.917509 3.445521 3.445525 2.182318 2.182311 1.096048 12.423685 14.821777 15.806516 6.024376 8.987264 8.410560 5.985694 4.352027 4.352026 11.383205 2.515287 2.515268 0.000000 2.117208 2.718698 6.327714 5.546186 3.956300 7.369481 6.929506 9.634364 8.750931 11.103959 8.029171 9.303322 5.130116 11.969277 11.785765 13.345232 13.180794 13.909369 2.696640 1.105675 2.199345 9.259333 6.579947 8.012852 10.190671 11.648369 11.311223 4.209905 14.052870 13.774023 14.992866 0.000000 2.117203 2.718571 6.327554 5.546511 3.956332 7.369403 6.929675 9.634261 8.750746 11.103728 8.029407 9.303404 5.130203 11.785065 11.969403 13.180045 13.345227 13.908954 2.696506 1.105675 2.199337 9.259003 6.579565 8.013256 10.190792 11.310195 11.648897 4.209940 13.772970 14.053106 14.992399 1.788520 0.000000 3.391038 4.906784 8.000203 7.644256 5.635978 9.217768 8.993685 11.587130 10.554140 13.016958 10.195257 11.411934 6.987824 13.765791 13.765780 15.124668 15.124660 15.765137 4.581271 2.163266 1.105460 10.901260 8.007917 10.268069 12.356457 13.360900 13.360903 5.514657 15.752868 15.752871 16.831232 2.543679 2.543673 0.000000 2.679103 4.696138 6.956585 6.989380 4.753862 8.252716 8.236357 10.648116 9.519010 12.019584 9.526911 10.636354 6.131658 12.663872 12.835218 13.992438 14.147797 14.690895 4.014637 2.179611 1.103529 9.755089 6.826196 9.753430 11.635762 12.214715 12.528310 4.418864 14.560515 14.825203 15.735157 3.114394 2.548088 1.790468 0.000000 2.679114 4.696227 6.956739 6.989135 4.753845 8.252797 8.236228 10.648221 9.519189 12.019809 9.526726 10.636295 6.131596 12.835906 12.663729 14.148533 13.992427 14.691299 4.014738 2.179618 1.103527 9.755411 6.826571 9.753114 11.635670 12.529267 12.214204 4.418835 14.826207 14.560281 15.735612 2.548110 3.114394 1.790465 1.792903 0.000000 C16H15N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:21,20,18,16,17,14,15,12,11,9,10,8,7,6,13,19,4,3,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:36OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s6s8;s8;s7;s8s11;s3s4s5;s10;s10;s14;s15;s16s17;s1s2s5;s1;s20;s9;s3;s11;s12;s14;s15;s5;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4411602 0.0897633 0.0872394 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= 12246 NPrTT= 63321 LenC2= 9431 LenP2D= 30094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.63D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -931.817763494614 -931.617576118890 0.200187375724 -932.076672115741 -0.459095996851 -932.066387402354 0.010284713387 -932.156340144264 -0.089952741910 -932.225138031253 -0.068797886989 -932.226190474583 -0.001052443331 -932.226458142161 -0.000267667577 -932.226512052625 -0.000053910464 -932.226516613998 -0.000004561373 -932.226423022688 0.000093591310 -932.226426156095 -0.000003133408 -932.226424634501 0.000001521595 -932.226426444930 -0.000001810429 -932.226426510640 -0.000000065710 -932.226426511632 -0.000000000992 -932.226426511749 -0.000000000117 -932.226426511781 -0.000000000031 -932.226426512 18 9.276978539002e+02 -5.070159295427e+03 1.761347646181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 6.36D+02 1.58D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.39D+02 2.17D+00. 108 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 9.21D-01 1.24D-01. 108 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 8.29D-04 2.61D-03. 88 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.78D-07 4.80D-05. 18 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.32D-11 3.84D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.27D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 541 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.053 3.782 157.221 -0.016 0.029 130.492 538.650 8.553 340.720 -0.033 0.074 243.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2902.700S Sat Sep 2 01:34:31 2017 -18.80669 -18.75707 -14.06483 -14.06232 -13.98872 -10.05795 -10.01616 -9.96066 -9.94950 -9.92935 -9.91529 -9.91471 -9.91217 -9.90642 -9.90630 -9.90595 -9.90450 -9.90449 -9.90233 -9.90057 -9.90008 -1.01690 -0.95362 -0.93583 -0.87548 -0.81600 -0.78410 -0.76346 -0.71303 -0.69597 -0.67763 -0.67255 -0.65509 -0.61880 -0.57724 -0.56948 -0.56563 -0.54322 -0.53832 -0.52581 -0.51279 -0.49084 -0.47363 -0.45019 -0.44348 -0.44152 -0.41754 -0.40602 -0.40420 -0.40131 -0.39555 -0.38734 -0.38457 -0.37984 -0.37126 -0.36499 -0.35452 -0.34138 -0.33168 -0.32382 -0.31415 -0.31367 -0.31236 -0.29952 -0.29593 -0.28021 -0.25946 -0.25560 -0.24098 -0.22567 -0.22183 -0.21386 -0.20577 -0.19139 -0.05479 -0.03881 -0.03691 -0.01884 -0.01463 0.02174 0.03112 0.04818 0.06080 0.08340 0.09567 0.09610 0.10115 0.10342 0.11210 0.12265 0.13126 0.14066 0.14155 0.14515 0.14885 0.15600 0.15838 0.15901 0.16341 0.17229 0.18337 0.18552 0.19037 0.19626 0.19990 0.21011 0.21315 0.21932 0.22609 0.23642 0.24050 0.25557 0.25857 0.26402 0.26559 0.26999 0.27593 0.28315 0.28930 0.29156 0.29877 0.30042 0.30907 0.31251 0.32184 0.32527 0.33429 0.34127 0.34466 0.35802 0.36029 0.36896 0.36925 0.37324 0.37674 0.38359 0.39194 0.39974 0.39992 0.40153 0.40981 0.41566 0.42901 0.43111 0.43588 0.44164 0.44849 0.45194 0.46253 0.46864 0.47527 0.49351 0.50605 0.50751 0.53296 0.54020 0.55109 0.55932 0.55979 0.58529 0.58849 0.60421 0.61565 0.63169 0.63343 0.63466 0.65904 0.66255 0.66649 0.67199 0.67923 0.72088 0.73189 0.73795 0.74108 0.75728 0.78332 0.79930 0.80847 0.82165 0.83034 0.83490 0.85637 0.87084 0.89609 0.90289 0.91350 0.91799 0.94061 0.95805 0.96889 0.97968 0.99063 1.01594 1.03558 1.04929 1.05623 1.05974 1.06472 1.07487 1.09509 1.10397 1.11929 1.15228 1.15779 1.19160 1.20865 1.23890 1.24441 1.26587 1.31499 1.32809 1.39816 1.44827 1.46106 1.49783 1.51115 1.64940 1.69853 22.27848 22.38782 22.42978 22.45440 22.48850 22.54479 22.55267 22.57979 22.61225 22.61529 22.64737 22.66968 22.67278 22.70711 22.77800 22.79061 31.44383 31.48551 31.56731 41.50465 41.52544 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N C C 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 -0.320909 -0.199468 -0.509394 -0.026780 -0.412972 0.335180 0.008167 0.318412 -0.518743 0.253243 -0.321844 -0.382888 0.161922 -0.383427 -0.383459 -0.221082 -0.221074 -0.240947 0.266744 -0.213752 -0.673407 0.251001 0.304299 0.250388 0.244535 0.245114 0.245107 0.331177 0.225958 0.225953 0.228001 0.231389 0.231384 0.215352 0.228408 0.228413 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N C C C C C C C C C C C C C C C C -0.320909 -0.199468 -0.205095 -0.026780 -0.081795 0.335180 0.008167 0.318412 -0.267742 0.253243 -0.071456 -0.138353 0.161922 -0.138313 -0.138352 0.004876 0.004879 -0.012946 0.266744 0.249020 -0.001234 0.00000 3.90634431e-01 -2.23618503e+00 1.51207474e-03 3.62052510e+02 3.78194724e+00 1.57220678e+02 -1.55070601e-02 2.93624921e-02 1.30491767e+02 -55.3695 -36.0716 -12.3410 -0.8418 -0.0004 -0.0002 0.0010 5.2908 22.9013 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -55.3308 -33.8415 8.7570 35.0557 42.8198 64.8066 80.4925 117.0334 159.3127 175.2760 200.3333 226.5365 251.8203 266.3001 310.0871 311.7975 318.5808 378.4320 398.7227 413.5621 442.3352 468.3232 495.7247 536.6284 560.9191 594.3474 609.3996 625.3710 654.3238 677.4214 689.5642 699.5216 705.7502 723.8530 733.4789 769.6187 773.0354 798.7450 825.3707 833.0062 852.6270 871.8357 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