Gaussian 09 GINC-KIMIK2020 CBGUSER 000299279 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:12,6,18,16,17,11,4,14,15,8,10,3,13,7,5,9,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33ON2C3CC3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s3;s1s2;s7;s8s10;s6;s9;s13;s13;s14;s15;s16s17;s4;s4;s6;s6;s8;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4639.inp" -scrdir="/scratch/" chk=000299279.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299279 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 16 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 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 5 9 7 9 4 5 8 6 19 20 7 12 21 22 10 11 23 13 11 24 25 26 27 28 14 15 16 29 17 30 18 31 18 32 33 1.3959 1.4359 1.4181 1.3235 1.4976 1.3988 1.3991 1.5381 1.1109 1.1092 1.4292 1.5256 1.1078 1.1087 1.3995 1.4109 1.0902 1.4572 1.3929 1.0876 1.0904 1.0962 1.0959 1.0963 1.406 1.4062 1.3956 1.092 1.3966 1.0933 1.3997 1.0892 1.3988 1.0895 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 4 4 5 3 3 3 6 6 19 1 1 3 4 4 4 12 12 21 2 2 5 3 3 11 1 1 2 7 7 11 8 8 10 6 6 6 26 26 27 9 9 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 9 5 8 8 6 19 20 19 20 20 3 7 7 12 21 22 21 22 22 5 10 10 11 23 23 2 13 13 11 24 24 10 25 25 26 27 28 27 28 28 14 15 15 16 29 29 17 30 30 18 31 31 18 32 32 17 33 33 103.9838 106.2488 122.0306 122.941 115.0277 111.0562 110.1075 110.3033 109.6939 110.0685 105.4644 128.0744 108.3786 123.5464 111.5822 109.7899 109.5012 110.0098 109.9739 105.8206 107.9823 132.1022 119.9155 122.2657 119.0278 118.7065 113.4064 115.0599 131.5336 117.0257 120.6409 122.3334 122.2188 118.5047 119.2765 111.6946 111.791 111.0684 107.4092 107.2858 107.3507 120.4262 119.3803 120.1935 119.6979 119.7183 120.5838 119.6092 119.8183 120.5724 120.1356 119.8626 120.0018 120.1957 119.761 120.0434 120.168 119.8997 119.9323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 9 9 7 7 5 5 5 8 8 8 4 4 8 8 4 4 5 5 3 3 3 19 19 19 20 20 20 1 1 3 3 4 4 4 21 21 21 22 22 22 2 2 5 5 3 3 23 23 1 1 2 2 7 7 24 24 9 9 15 15 9 9 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 9 9 7 7 9 9 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 7 2 13 5 10 1 13 6 19 20 6 19 20 1 7 1 7 11 23 11 23 12 21 22 12 21 22 12 21 22 2 10 2 10 26 27 28 26 27 28 26 27 28 11 24 11 24 10 25 10 25 14 15 14 15 8 25 8 25 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 -179.7556 -0.0317 0.0043 -179.9592 -0.0439 179.901 0.0249 179.9807 -98.5527 23.1485 139.1379 81.1246 -157.1743 -41.1849 -0.4663 179.8481 179.8326 0.147 -179.751 0.2164 -0.0529 179.9144 -179.4102 -57.174 58.5985 58.6473 -179.1165 -63.3439 -56.9647 65.2716 -178.9559 0.0478 -179.9051 179.787 -0.1659 -60.0538 60.3329 -179.7868 177.8365 -61.7768 58.1035 61.6645 -177.9488 -58.0686 -179.8613 0.1054 0.0782 -179.955 -0.024 -179.9949 -179.9915 0.0376 0.9466 -179.0758 -179.0086 0.969 0.011 179.9817 -179.9552 0.0155 179.9952 0.0103 0.0178 -179.9672 -179.9933 -0.0063 -0.0157 179.9714 -0.0072 179.9994 179.9776 -0.0158 0.003 -179.9998 -179.9839 0.0133 -0.0054 179.9997 179.988 -0.0069 0.0075 -179.9976 -179.9897 0.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8486 LenP2D= 27598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.77D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00271 0.00411 0.01203 0.01625 0.01785 0.01823 0.01850 0.01967 0.02011 0.02024 0.02050 0.02066 0.02075 0.02088 0.02098 0.02103 0.02110 0.02119 0.02124 0.02131 0.02149 0.02285 0.02786 0.03572 0.04270 0.04727 0.05263 0.05531 0.05585 0.08300 0.09401 0.12183 0.12940 0.14192 0.15730 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16018 0.16041 0.16376 0.16505 0.21329 0.22009 0.22011 0.22118 0.22395 0.23556 0.23713 0.24991 0.25028 0.25355 0.25516 0.28885 0.29634 0.30548 0.31391 0.32434 0.32646 0.32790 0.32913 0.33744 0.34122 0.34131 0.34429 0.34513 0.34734 0.34783 0.34821 0.34864 0.34886 0.34974 0.35224 0.36557 0.38456 0.40875 0.41558 0.41674 0.42598 0.42866 0.44455 0.45020 0.45496 0.45698 0.45883 0.46344 0.47481 0.49728 0.57766 RFO step: Lambda=-1.28086187D-07. 1 2 3 0.00126898 0.00000114 0.00000000 0.00000092 0.00000023 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 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 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 2.67603 2.72536 2.67920 2.51263 2.86606 2.65571 2.68224 2.93900 2.09376 2.09156 2.68934 2.91574 2.09276 2.09174 2.66667 2.69124 2.07216 2.75855 2.66756 2.06594 2.06981 2.09086 2.09097 2.08851 2.68632 2.68823 2.66441 2.06782 2.66100 2.06855 2.67402 2.07004 2.67660 2.06994 2.07040 1.80963 1.84300 2.14251 2.15146 1.98899 1.97005 1.91846 1.91049 1.89008 1.90347 1.86843 2.22535 1.87866 2.17915 1.95722 1.90384 1.90245 1.91920 1.91736 1.86118 1.90845 2.28105 2.09367 2.14076 2.06309 2.07933 1.98503 2.04771 2.25044 2.03971 2.11133 2.13214 2.12408 2.07499 2.08411 1.93813 1.94060 1.94074 1.87924 1.88125 1.88120 2.11580 2.07755 2.08983 2.09282 2.08388 2.10649 2.09369 2.07214 2.11736 2.09937 2.08992 2.09389 2.09899 2.08996 2.09423 2.09167 2.09572 2.09580 -3.13291 0.00127 -0.00152 3.13889 -0.00023 3.13671 0.00110 -3.13915 -1.29152 0.82059 2.86812 1.82572 -2.34536 -0.29782 -0.02971 3.12050 3.13417 0.00119 -3.11683 0.02653 0.00235 -3.13748 3.13911 -1.01379 1.01211 1.01094 3.14123 -1.11606 -1.01657 1.11371 3.13961 -0.00071 -3.13823 3.13372 -0.00381 -1.04523 1.04687 -3.13997 3.11645 -1.07463 1.02171 1.07323 -3.11786 -1.02151 -3.13385 0.00487 0.00268 3.14139 -0.00339 -3.14105 3.13642 -0.00124 -0.00716 3.13603 3.13305 -0.00695 0.00070 3.13834 -3.13798 -0.00034 -3.13977 0.00042 0.00022 3.14042 3.13979 -0.00143 -0.00024 -3.14146 -0.00014 3.14103 -3.14032 0.00086 0.00017 -3.14138 3.14139 -0.00017 0.00007 -3.14158 -3.14110 0.00043 -0.00009 3.14156 3.14146 -0.00007 0.00002 0.00006 0.00003 -0.00006 0.00002 0.00006 0.00001 0.00005 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00004 0.00008 -0.00007 -0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00005 -0.00003 -0.00002 -0.00004 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00022 0.00002 -0.00007 0.00009 0.00008 -0.00004 -0.00003 -0.00002 0.00001 0.00004 -0.00003 0.00003 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 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0.00063 0.00045 -0.00009 0.00008 -0.00021 -0.00003 -0.00009 -0.00010 0.00008 0.00007 0.00010 0.00008 -0.00007 -0.00009 -0.00005 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00005 0.00003 0.00001 0.00004 -0.00004 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00016 -0.00001 -0.00009 -0.00002 0.00005 0.00004 0.00017 -0.00005 0.00004 0.00006 0.00003 -0.00003 -0.00005 0.00004 0.00000 0.00000 0.00007 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00003 0.00004 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00010 0.00022 -0.00023 0.00001 0.00015 0.00010 0.00006 -0.00007 -0.00020 -0.00005 0.00007 0.00003 -0.00010 -0.00025 -0.00015 0.00012 0.00016 0.00007 0.00007 -0.00005 -0.00001 0.00006 0.00006 0.00001 -0.00007 -0.00004 -0.00015 0.00019 0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00004 -0.00014 0.00014 -0.00004 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 0.00017 0.00024 -0.00028 0.00004 0.00020 0.00009 0.00007 0.00004 -0.00034 -0.00008 0.00014 0.00002 -0.00017 -0.00024 -0.00014 0.00009 0.00013 0.00011 0.00007 -0.00006 -0.00003 0.00009 0.00006 0.00003 -0.00009 -0.00016 -0.00016 0.00032 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00013 0.00012 -0.00004 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00081 -0.00107 0.00090 0.00060 -0.00039 0.00016 -0.00033 0.00001 -0.00158 -0.00133 -0.00133 -0.00176 -0.00150 -0.00151 -0.00051 -0.00021 -0.00035 -0.00005 0.00008 0.00019 -0.00008 0.00003 0.00010 0.00000 0.00006 -0.00018 -0.00027 -0.00022 0.00008 -0.00001 0.00004 0.00096 0.00048 0.00070 0.00022 -0.00137 -0.00148 -0.00147 -0.00111 -0.00123 -0.00122 -0.00134 -0.00145 -0.00144 -0.00086 -0.00046 -0.00026 0.00014 0.00003 0.00006 -0.00008 -0.00005 0.00053 0.00038 0.00018 0.00003 0.00014 0.00011 -0.00026 -0.00029 -0.00028 -0.00019 -0.00013 -0.00004 0.00023 0.00017 0.00009 0.00002 0.00007 0.00005 -0.00002 -0.00004 0.00001 -0.00004 0.00008 0.00002 0.00003 0.00000 0.00005 0.00002 -0.00007 -0.00005 -0.00001 0.00001 2.67592 2.72573 2.67922 2.51247 2.86613 2.65584 2.68224 2.93915 2.09370 2.09161 2.68944 2.91573 2.09276 2.09167 2.66668 2.69123 2.07217 2.75859 2.66752 2.06594 2.06983 2.09088 2.09100 2.08851 2.68634 2.68825 2.66444 2.06780 2.66104 2.06855 2.67403 2.07004 2.67661 2.06994 2.07041 1.80966 1.84317 2.14275 2.15118 1.98903 1.97025 1.91856 1.91056 1.89012 1.90312 1.86835 2.22549 1.87868 2.17898 1.95698 1.90370 1.90254 1.91933 1.91747 1.86125 1.90839 2.28102 2.09377 2.14081 2.06312 2.07925 1.98488 2.04755 2.25076 2.03972 2.11133 2.13213 2.12405 2.07501 2.08412 1.93815 1.94047 1.94086 1.87920 1.88126 1.88121 2.11584 2.07754 2.08981 2.09283 2.08388 2.10648 2.09371 2.07216 2.11732 2.09937 2.08992 2.09389 2.09899 2.08998 2.09421 2.09167 2.09572 2.09580 -3.13372 0.00019 -0.00062 3.13949 -0.00062 3.13687 0.00078 -3.13913 -1.29310 0.81925 2.86679 1.82396 -2.34686 -0.29933 -0.03022 3.12029 3.13382 0.00114 -3.11675 0.02672 0.00228 -3.13744 3.13921 -1.01379 1.01217 1.01077 3.14096 -1.11628 -1.01649 1.11370 3.13965 0.00025 -3.13775 3.13442 -0.00358 -1.04660 1.04539 -3.14144 3.11534 -1.07586 1.02049 1.07189 -3.11931 -1.02296 -3.13471 0.00441 0.00242 3.14153 -0.00336 -3.14099 3.13634 -0.00128 -0.00663 3.13640 3.13323 -0.00692 0.00084 3.13844 -3.13824 -0.00064 -3.14005 0.00023 0.00009 3.14038 3.14002 -0.00126 -0.00015 -3.14144 -0.00007 3.14109 -3.14033 0.00082 0.00018 -3.14142 3.14146 -0.00014 0.00010 -3.14158 -3.14105 0.00046 -0.00016 3.14152 3.14145 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000018 0.008957 0.001269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.388371e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 5 9 7 9 4 5 8 6 19 20 7 12 21 22 10 11 23 13 11 24 25 26 27 28 14 15 16 29 17 30 18 31 18 32 33 1.4161 1.4422 1.4178 1.3296 1.5167 1.4053 1.4194 1.5553 1.108 1.1068 1.4231 1.5429 1.1074 1.1069 1.4111 1.4241 1.0965 1.4598 1.4116 1.0932 1.0953 1.1064 1.1065 1.1052 1.4215 1.4225 1.4099 1.0942 1.4081 1.0946 1.415 1.0954 1.4164 1.0954 1.0956 -DE/DX = 0.0|-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 = 0.0001|-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 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 5 7 4 4 5 3 3 3 6 6 19 1 1 3 4 4 4 12 12 21 2 2 5 3 3 11 1 1 2 7 7 11 8 8 10 6 6 6 26 26 27 9 9 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 9 5 8 8 6 19 20 19 20 20 3 7 7 12 21 22 21 22 22 5 10 10 11 23 23 2 13 13 11 24 24 10 25 25 26 27 28 27 28 28 14 15 15 16 29 29 17 30 30 18 31 31 18 32 32 17 33 33 103.6842 105.5962 122.7568 123.2696 113.9605 112.8756 109.9199 109.4629 108.2936 109.0605 107.053 127.5033 107.6391 124.8561 112.1404 109.0818 109.0023 109.962 109.8568 106.6378 109.3464 130.6944 119.9587 122.6564 118.2065 119.137 113.734 117.325 128.9409 116.8669 120.9701 122.1628 121.701 118.8879 119.4108 111.0464 111.1881 111.1963 107.6723 107.7875 107.7849 121.2263 119.035 119.7387 119.9095 119.3975 120.693 119.9594 118.7247 121.3159 120.2851 119.7437 119.9711 120.2635 119.7462 119.9903 119.8438 120.0758 120.0804 -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 = 0.0001|-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 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 9 9 5 5 9 9 7 7 5 5 5 8 8 8 4 4 8 8 4 4 5 5 3 3 3 19 19 19 20 20 20 1 1 3 3 4 4 4 21 21 21 22 22 22 2 2 5 5 3 3 23 23 1 1 2 2 7 7 24 24 9 9 15 15 9 9 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 9 9 7 7 9 9 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 7 2 13 5 10 1 13 6 19 20 6 19 20 1 7 1 7 11 23 11 23 12 21 22 12 21 22 12 21 22 2 10 2 10 26 27 28 26 27 28 26 27 28 11 24 11 24 10 25 10 25 14 15 14 15 8 25 8 25 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 -179.5024 0.0726 -0.0874 179.8453 -0.0131 179.7203 0.0632 -179.8599 -73.9986 47.0161 164.3314 104.606 -134.3793 -17.064 -1.7021 178.7915 179.5746 0.0681 -178.5811 1.52 0.1348 -179.7642 179.8577 -58.0859 57.9897 57.9227 179.9791 -63.9453 -58.2454 63.811 179.8866 -0.0405 -179.8072 179.5487 -0.218 -59.8872 59.9814 -179.907 178.5596 -61.5717 58.5399 61.4913 -178.64 -58.5284 -179.5563 0.2788 0.1534 179.9884 -0.1942 -179.9688 179.7039 -0.0708 -0.41 179.6811 179.5107 -0.3982 0.0399 179.8134 -179.7931 -0.0196 -179.8956 0.0243 0.0127 179.9326 179.8967 -0.0822 -0.0136 -179.9925 -0.0081 179.9679 -179.9269 0.0491 0.0098 -179.9878 179.9882 -0.0095 0.0042 -179.9992 -179.9717 0.0249 -0.0051 179.9983 179.9925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:12,6,18,16,17,11,4,14,15,8,10,3,13,7,5,9,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33ON2C3CC3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s3;s1s2;s7;s8s10;s6;s9;s13;s13;s14;s15;s16s17;s4;s4;s6;s6;s8;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307209 0.000000 2.512654 3.645887 0.000000 3.058686 4.820828 1.497585 0.000000 1.395906 2.303207 1.398793 2.534056 0.000000 3.842348 5.587112 2.502754 1.538121 3.430555 0.000000 2.291095 1.418054 2.491713 3.866854 1.429174 4.678252 0.000000 3.705704 4.171662 1.399139 2.545413 2.360115 3.289520 2.781544 0.000000 1.435874 1.323493 3.607067 4.429855 2.231363 5.166653 2.193807 4.527189 0.000000 3.609791 2.574951 2.900487 4.398014 2.448663 5.152996 1.399451 2.454890 3.572933 0.000000 4.122439 3.762509 2.460898 3.847492 2.745135 4.549392 2.381203 1.410926 4.513023 1.392902 0.000000 4.927830 6.911781 3.858316 2.533691 4.763839 1.525607 6.096841 4.661117 6.314879 6.635183 5.992228 0.000000 2.440809 2.536233 4.897219 5.470502 3.587083 6.114550 3.637361 5.932009 1.457172 4.994838 5.970183 7.066640 0.000000 2.778874 3.759782 5.257107 5.446645 4.151229 5.988634 4.614262 6.484443 2.485008 6.012796 6.795073 6.666515 1.405991 0.000000 3.737861 3.033735 6.077118 6.795921 4.702581 7.436356 4.388012 6.964050 2.472075 5.606831 6.767999 8.440940 1.406162 2.437766 0.000000 4.174319 4.950685 6.643762 6.751304 5.545220 7.223089 5.938426 7.879984 3.759579 7.328969 8.168683 7.758760 2.422588 1.395640 2.804620 0.000000 4.862766 4.427783 7.307222 7.875529 5.967635 8.456920 5.765817 8.277838 3.751358 7.002076 8.146965 9.320893 2.422511 2.803321 1.396643 2.425598 0.000000 5.037692 5.219729 7.550315 7.857539 6.319179 8.365414 6.421880 8.678864 4.252084 7.755839 8.764986 9.021589 2.794950 2.422498 2.423276 1.399710 1.398763 0.000000 2.671522 4.756544 2.149628 1.110949 2.662936 2.179845 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6.012347 6.014997 6.148304 6.135531 4.368701 0.000000 5.250998 4.714227 3.468961 4.759269 3.854702 5.628349 3.404521 2.176002 5.576708 2.170446 1.095299 7.000158 7.028003 7.959828 7.707410 9.328651 9.113523 9.846973 5.498218 4.774254 5.270766 5.923223 2.487183 2.531603 0.000000 4.602344 6.844566 4.245531 2.834041 4.851952 2.197964 6.263576 5.380199 5.993701 7.086861 6.680235 1.106436 6.539863 5.950008 7.955129 6.959256 8.728618 8.296955 2.587915 3.155635 3.110253 2.547366 5.433068 8.161975 7.542897 0.000000 5.467294 7.470096 4.249880 2.836980 5.258111 2.199800 6.596435 4.989055 6.882835 7.097618 6.372908 1.106496 7.696365 7.346138 9.086539 8.476484 10.015852 9.749689 3.146273 2.607003 2.551896 3.110127 4.706161 8.175447 7.042514 1.786572 0.000000 5.293792 7.330041 4.750379 3.535543 5.398196 2.198919 6.697755 5.692174 6.594964 7.398989 6.932576 1.105194 7.190384 6.704439 8.540597 7.700886 9.336482 8.968442 3.795131 3.810236 2.531989 2.530034 5.667672 8.434696 7.711081 1.786832 1.786852 0.000000 2.485951 4.060693 4.804504 4.776801 3.894722 4.757388 4.625706 6.135178 2.731401 6.023893 6.642016 5.376503 2.178352 1.094241 3.447933 2.181819 3.925132 3.445520 4.202258 5.828668 5.595959 3.879739 6.967071 6.748979 7.736610 4.889468 6.347115 5.735344 0.000000 4.107761 2.656806 6.169859 7.135440 4.765188 7.442457 4.074034 6.838227 2.675883 5.088255 6.396114 8.660752 2.172235 3.443429 1.094628 3.924690 2.187093 3.449671 6.974801 8.127466 7.825958 6.618555 7.930746 5.067905 7.258379 8.543432 9.518138 9.064140 4.339770 0.000000 4.905997 5.918615 7.309821 7.246016 6.319677 7.088318 6.821284 8.618043 4.679964 8.230072 9.016316 7.473378 3.443009 2.172646 3.925678 1.095420 3.443105 2.179667 6.598170 8.276021 7.918107 6.151121 9.474305 8.796099 10.101466 6.856317 8.487438 7.639021 2.511969 5.020102 0.000000 5.903192 5.064184 8.279739 8.986793 6.897744 9.119590 6.466000 9.139912 4.653262 7.578003 8.843707 10.106595 3.442963 3.926301 2.171005 3.442964 1.095363 2.181056 8.641614 10.037937 9.633317 8.168850 10.212341 7.587978 9.746846 9.811945 11.070700 10.383246 5.020494 2.520606 4.348550 0.000000 6.199452 6.296053 8.729910 9.028752 7.495374 8.975003 7.534855 9.862463 5.387561 8.851438 9.919227 9.618098 3.928002 3.441838 3.441058 2.180950 2.182229 1.095611 8.490140 10.096123 9.668643 7.981856 10.848564 9.134050 10.939254 9.122884 10.640325 9.790315 4.351054 4.356815 2.511322 2.513053 0.000000 0.6712848 0.2468668 0.1841420 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= 204 204 204 204 205 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8495 LenP2D= 27599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.30D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -747.375916088586 -747.409311379646 -0.033395291060 -747.596904179195 -0.187592799550 -746.956342706104 0.640561473091 -747.617197917116 -0.660855211012 -747.682156786894 -0.064958869778 -747.683721056508 -0.001564269614 -747.683768304917 -0.000047248409 -747.683784327398 -0.000016022481 -747.683817508974 -0.000033181576 -747.683817350958 0.000000158016 -747.683817738959 -0.000000388000 -747.683817778764 -0.000000039805 -747.683817809725 -0.000000030961 -747.683817810569 -0.000000000845 -747.683817810588 -0.000000000019 -747.683817810602 -0.000000000014 -747.683817811 17 7.444696672699e+02 -4.112088882458e+03 1.433172250523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69355017e-01 6.56515262e-01 6.52737368e-02 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 8 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 -0.000282090 0.006522279 0.001327806 -0.003151784 -0.008383868 -0.001648044 -0.009637235 0.005186090 0.005976550 -0.001919737 0.005131147 0.007853127 0.007700404 -0.011325651 -0.002162823 0.000155479 0.000751227 -0.004633756 -0.009920683 0.014311064 0.001690812 0.007823953 -0.004295967 -0.000819076 0.000273643 0.003279731 0.000625852 -0.010114466 -0.008957764 -0.002264447 0.012922644 -0.004102848 -0.000783714 0.001427126 0.004819976 -0.003471350 0.011701867 -0.008815798 -0.001107372 0.006749433 0.008770399 0.001926119 -0.001584241 -0.010796604 -0.002075443 -0.000741213 0.009119582 0.001589415 -0.005374386 -0.008488740 -0.001758117 -0.011434115 0.005142876 0.000370750 0.001576031 -0.000430900 -0.002920333 0.001524623 -0.000146880 -0.002570633 0.000253422 -0.000520333 0.000841444 -0.000103041 -0.000310193 0.001104153 0.003757507 0.002033300 0.001226360 -0.000377666 -0.003930187 -0.000641500 0.002484421 -0.002592628 -0.000254479 -0.005597964 0.002230931 0.002706645 0.005165535 -0.000273951 0.004604229 0.001660231 0.003373373 -0.005013794 0.000984626 0.000263301 0.000136101 0.001817284 -0.000527254 -0.000002474 -0.000757070 0.004035130 0.000678827 -0.003037620 -0.002476025 -0.000578533 -0.003944920 0.001405182 0.000047698 0.014311064 0.004991132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -747.688582693346 -747.688616512498 -0.000033819152 -747.688616053246 0.000000459252 -747.688616620640 -0.000000567394 -747.688616652413 -0.000000031773 -747.688616658309 -0.000000005895 -747.688616658715 -0.000000000406 -747.688616658717 -0.000000000002 -747.688616658699 0.000000000018 -747.688616659 9 7.438859617068e+02 -4.100929551695e+03 1.427958100424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -18.832775 -14.008338 -9.997942 -9.964343 -9.941433 -9.933685 -9.926460 -9.916965 -9.916713 -9.915518 -9.914835 -9.914395 -9.912283 -9.911618 -9.911167 -9.903086 -9.894862 -9.883848 -1.028089 -0.855939 -0.794582 -0.781202 -0.724221 -0.712963 -0.684874 -0.680239 -0.666508 -0.617718 -0.592510 -0.571203 -0.545628 -0.542791 -0.529026 -0.515972 -0.479047 -0.466823 -0.445906 -0.434290 -0.418913 -0.411511 -0.404807 -0.399900 -0.394971 -0.383071 -0.381175 -0.366290 -0.360754 -0.342236 -0.339611 -0.330495 -0.324402 -0.319228 -0.314458 -0.308780 -0.302261 -0.295292 -0.288794 -0.283781 -0.250196 -0.238268 -0.235600 -0.215138 -0.204058 -0.087952 -0.045495 -0.035687 -0.026434 0.013320 0.058310 0.087768 0.090896 0.099212 0.101315 0.106866 0.112451 0.119630 0.126030 0.133444 0.138223 0.141333 0.145889 0.152040 0.153011 0.156387 0.162089 0.175575 0.178578 0.190372 0.193769 0.204846 0.207431 0.214102 0.215787 0.226795 0.241469 0.244678 0.251455 0.259214 0.261953 0.264392 0.270096 0.274036 0.282149 0.284498 0.291772 0.302535 0.308458 0.320303 0.325971 0.328452 0.335295 0.343118 0.347835 0.350657 0.356878 0.361556 0.365634 0.371357 0.380545 0.384016 0.385965 0.386114 0.393028 0.400743 0.409184 0.415398 0.421242 0.421930 0.428181 0.435173 0.453553 0.464624 0.471830 0.478028 0.485644 0.496433 0.509885 0.531325 0.550951 0.554596 0.561381 0.573589 0.590787 0.612924 0.617507 0.639824 0.643578 0.653758 0.656534 0.665545 0.670542 0.702010 0.706309 0.740414 0.779831 0.782377 0.787777 0.852497 0.874600 0.887100 0.905376 0.918262 0.931495 0.937741 0.955911 0.973284 0.988536 1.005953 1.010224 1.024293 1.046765 1.049198 1.062506 1.081294 1.106590 1.117168 1.121156 1.145546 1.156158 1.173917 1.194377 1.208013 1.226740 1.247866 1.260829 1.279108 1.358767 1.406017 1.456107 1.478340 1.511343 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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 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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13242 0.85920 0.95600 0.91165 0.98675 1.18685 1.23392 0.18736 0.36390 0.45723 1.15980 0.83022 0.88810 0.77674 0.96802 1.05503 0.88816 0.05102 0.14174 0.29315 1.17436 0.81390 0.75306 0.40579 0.89471 0.91867 0.78185 -0.20845 -0.13706 0.19136 1.17426 0.81416 0.72186 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-0.03888 0.14878 0.23957 1.17441 0.81413 0.75425 0.53136 0.93074 0.91778 0.75807 0.07885 0.02753 0.24079 1.17444 0.81415 0.75773 0.52877 0.93737 0.90908 0.74920 0.13229 0.00014 0.23200 0.51065 0.27467 0.51335 0.28345 0.51384 0.27560 0.51384 0.26153 0.51536 0.24812 0.51246 0.23129 0.51546 0.25731 0.51066 0.27771 0.51083 0.27944 0.51093 0.26646 0.51331 0.22658 0.51147 0.21680 0.51570 0.25473 0.51555 0.25289 0.51549 0.25241 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 O 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 -0.275279 -0.051990 0.411806 -0.516830 0.073576 -0.364101 0.005120 -0.425437 0.071919 -0.357436 -0.216470 -0.689400 0.310573 -0.360664 -0.366019 -0.228404 -0.227913 -0.235169 0.214679 0.203196 0.210566 0.224624 0.236521 0.256250 0.227227 0.211635 0.209731 0.222613 0.260104 0.271731 0.229575 0.231566 0.232101 0.00000 1.50956690e-01 6.07598321e-01 4.96029065e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3837 1.5444 0.1261 1.5963 -85.0671 -99.3319 -110.8641 -2.9360 0.9622 1.7987 13.3539 -0.9109 -12.4430 -2.9360 0.9622 1.7987 -63.7336 -32.9855 1.4783 -8.5806 -9.8659 -0.9501 -2.9787 -4.8513 -0.9632 -3.2170 -4918.0789 -2063.0374 -209.2798 -92.0462 29.9271 -127.3929 27.2434 -34.6490 3.8625 -1177.8734 -1058.9418 -406.3703 31.2922 -24.8730 15.1294 0 -747.6886167 3.766E-9 2.738E-5 9.9283271,-0.6772288,-9.2510984,-2.1828645,0.715341,1.3372873 C01 [X(C16H15N1O1)] 0.1509567 0.6075983 0.0496029 @ 0.000008319 -0.000000048 0.000074415 0.000001789 0.000096943 -0.000020761 -0.000016876 0.000005019 -0.000000592 0.000005046 -0.000061759 0.000033487 0.000005364 0.000027919 -0.000056897 -0.000012723 0.000055445 -0.000075633 0.000002762 -0.000047856 0.000046355 0.000009536 0.000015088 0.000002463 -0.000050002 -0.000148194 -0.000053985 0.000022590 0.000000212 0.000026551 -0.000009125 0.000003125 -0.000013141 -0.000011388 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AuxInfo=1/0/N:12,6,18,16,17,11,4,14,15,8,10,3,13,7,5,9,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33ON2C3CC3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s3;s1s2;s7;s8s10;s6;s9;s13;s13;s14;s15;s16s17;s4;s4;s6;s6;s8;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000299279 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:12,6,18,16,17,11,4,14,15,8,10,3,13,7,5,9,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33ON2C3CC3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s3;s1s2;s7;s8s10;s6;s9;s13;s13;s14;s15;s16s17;s4;s4;s6;s6;s8;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5423.inp" -scrdir="/scratch/" chk=000299279-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 000299279 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 16 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 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 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 (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| 0.000146 0.000030 0.014818 0.004980 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.095503e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1181.3968263140 210 492 210 63 63 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 33 33 33 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 0 222.1772999999999 AuxInfo=1/0/N:12,6,18,16,17,11,4,14,15,8,10,3,13,7,5,9,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33ON2C3CC3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s3;s1s2;s7;s8s10;s6;s9;s13;s13;s14;s15;s16s17;s4;s4;s6;s6;s8;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321951 0.000000 2.530506 3.670555 0.000000 3.092035 4.865064 1.516655 0.000000 1.416093 2.317809 1.405339 2.565487 0.000000 3.501494 5.385873 2.559868 1.555253 3.289402 0.000000 2.291722 1.417774 2.507261 3.899534 1.423137 4.588575 0.000000 3.734479 4.192172 1.419382 2.583942 2.368492 3.567714 2.798095 0.000000 1.442197 1.329626 3.627376 4.468370 2.247563 4.845607 2.188978 4.550899 0.000000 3.626791 2.571067 2.931828 4.448213 2.454054 5.234326 1.411141 2.476615 3.576334 0.000000 4.156226 3.780220 2.494857 3.899372 2.759882 4.783854 2.405076 1.424141 4.537139 1.411610 0.000000 4.691529 6.776396 3.927110 2.570652 4.694737 1.542944 6.055102 4.898648 6.078452 6.731562 6.208690 0.000000 2.478633 2.517663 4.943093 5.547395 3.623936 5.748617 3.628045 5.972690 1.459760 4.986515 5.995376 6.785404 0.000000 2.859504 3.775826 5.364407 5.586963 4.243371 5.619546 4.651199 6.591882 2.510620 6.058704 6.882670 6.372257 1.421537 0.000000 3.779456 2.993236 6.111362 6.871444 4.726855 7.086591 4.356438 6.979833 2.483999 5.558472 6.756530 8.173623 1.422549 2.459801 0.000000 4.269447 4.964652 6.769665 6.921748 5.649380 6.864270 5.977514 8.001352 3.795423 7.371674 8.260200 7.469121 2.451024 1.409945 2.830258 0.000000 4.929591 4.399977 7.372031 7.989437 6.018276 8.103565 5.750645 8.321169 3.776821 6.966527 8.154295 9.048211 2.450961 2.830939 1.408143 2.450152 0.000000 5.130665 5.220005 7.659395 8.016319 6.408624 8.012333 6.442563 8.774092 4.291969 7.767057 8.824403 8.743237 2.832391 2.450007 2.449365 1.415029 1.416395 0.000000 2.919620 4.933562 2.161687 1.107969 2.801737 2.174436 4.184641 3.371421 4.326449 4.939969 4.581707 2.779429 5.224565 5.083299 6.593256 6.356175 7.612244 7.515816 0.000000 4.140877 5.756425 2.154969 1.106804 3.444013 2.183600 4.653341 2.688285 5.480830 4.939728 4.105305 2.793605 6.605293 6.656455 7.910905 7.982612 9.049953 9.086634 1.780970 0.000000 4.107389 5.652213 2.790360 2.184346 3.626733 1.107441 4.730116 3.416874 5.320730 5.141519 4.556070 2.184902 6.331078 6.362554 7.584931 7.624574 8.665788 8.688202 3.087801 2.532978 0.000000 2.870745 4.805896 2.788151 2.182913 3.017198 1.106901 4.261961 3.967083 4.119394 5.131789 4.978930 2.183150 4.873988 4.696508 6.198027 5.906049 7.152711 7.032966 2.521508 3.092676 1.775842 0.000000 4.664914 5.287717 2.165254 2.786212 3.370012 3.734866 3.894323 1.096541 5.596117 3.456788 2.179747 4.857832 6.993821 7.517260 8.046990 8.925375 9.372686 9.767521 3.663740 2.447341 3.454125 4.391236 0.000000 4.476374 2.901406 4.025060 5.541403 3.452031 6.290569 2.185008 3.476433 4.124328 1.093248 2.197919 7.801288 5.418853 6.632866 5.728702 7.863022 7.118513 8.077568 6.012348 6.014997 6.148303 6.135531 4.368701 0.000000 5.250998 4.714227 3.468961 4.759269 3.854702 5.628350 3.404521 2.176002 5.576708 2.170445 1.095298 7.000158 7.028003 7.959828 7.707410 9.328651 9.113523 9.846973 5.498218 4.774254 5.270766 5.923223 2.487184 2.531603 0.000000 4.602344 6.844567 4.245532 2.834041 4.851952 2.197964 6.263576 5.380199 5.993701 7.086862 6.680236 1.106436 6.539863 5.950008 7.955129 6.959257 8.728618 8.296956 2.587914 3.155635 3.110253 2.547366 5.433068 8.161975 7.542897 0.000000 5.467294 7.470097 4.249881 2.836980 5.258111 2.199801 6.596435 4.989055 6.882836 7.097619 6.372908 1.106496 7.696365 7.346139 9.086539 8.476485 10.015852 9.749689 3.146273 2.607003 2.551896 3.110127 4.706161 8.175447 7.042515 1.786573 0.000000 5.293793 7.330041 4.750380 3.535543 5.398196 2.198919 6.697755 5.692174 6.594964 7.398989 6.932576 1.105194 7.190385 6.704440 8.540596 7.700886 9.336483 8.968443 3.795131 3.810236 2.531989 2.530034 5.667671 8.434696 7.711081 1.786833 1.786852 0.000000 2.485951 4.060693 4.804504 4.776800 3.894722 4.757388 4.625706 6.135178 2.731400 6.023893 6.642016 5.376503 2.178352 1.094241 3.447932 2.181819 3.925132 3.445520 4.202258 5.828668 5.595959 3.879740 6.967071 6.748978 7.736610 4.889468 6.347115 5.735345 0.000000 4.107760 2.656806 6.169858 7.135439 4.765188 7.442456 4.074034 6.838226 2.675883 5.088255 6.396114 8.660753 2.172235 3.443429 1.094629 3.924691 2.187093 3.449671 6.974802 8.127466 7.825957 6.618555 7.930745 5.067905 7.258378 8.543432 9.518138 9.064140 4.339770 0.000000 4.905997 5.918615 7.309821 7.246016 6.319678 7.088317 6.821284 8.618043 4.679964 8.230072 9.016317 7.473379 3.443009 2.172647 3.925677 1.095420 3.443106 2.179668 6.598171 8.276021 7.918107 6.151121 9.474305 8.796099 10.101466 6.856317 8.487439 7.639022 2.511969 5.020102 0.000000 5.903192 5.064184 8.279739 8.986793 6.897745 9.119589 6.466000 9.139912 4.653261 7.578003 8.843707 10.106595 3.442963 3.926301 2.171005 3.442964 1.095362 2.181056 8.641614 10.037937 9.633317 8.168850 10.212340 7.587978 9.746846 9.811945 11.070701 10.383247 5.020493 2.520606 4.348550 0.000000 6.199452 6.296053 8.729910 9.028752 7.495375 8.975003 7.534855 9.862464 5.387561 8.851438 9.919228 9.618099 3.928002 3.441838 3.441058 2.180950 2.182230 1.095611 8.490141 10.096124 9.668643 7.981856 10.848564 9.134051 10.939254 9.122884 10.640326 9.790316 4.351055 4.356815 2.511322 2.513053 0.000000 C16H15NO 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 0 222.1772999999999 AuxInfo=1/0/N:12,6,18,16,17,11,4,14,15,8,10,3,13,7,5,9,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33ON2C3CC3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s3;s1s2;s7;s8s10;s6;s9;s13;s13;s14;s15;s16s17;s4;s4;s6;s6;s8;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6712847 0.2468668 0.1841420 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= 9591 NPrTT= 49251 LenC2= 8495 LenP2D= 27599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.30D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -747.400481622515 -747.431772667835 -0.031291045320 -747.603724786334 -0.171952118499 -747.007962231283 0.595762555051 -747.627420001845 -0.619457770562 -747.686722712005 -0.059302710160 -747.688456753953 -0.001734041947 -747.688509496056 -0.000052742103 -747.688529048778 -0.000019552722 -747.688619634883 -0.000090586104 -747.688619377547 0.000000257336 -747.688619856733 -0.000000479186 -747.688619883565 -0.000000026832 -747.688619915585 -0.000000032019 -747.688619917456 -0.000000001871 -747.688619917460 -0.000000000005 -747.688619917464 -0.000000000004 -747.688619917 17 7.438859205140e+02 -4.100929326445e+03 1.427957959699e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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=250139779. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.26D-15 1.00D-09 XBig12= 7.60D+02 2.18D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 1.80D+02 2.38D+00. 99 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 8.03D-01 9.94D-02. 99 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 3.60D-04 1.81D-03. 68 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 6.28D-08 1.94D-05. 10 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 4.76D-12 2.34D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.00D-09 XBig12= 1.20D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 476 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.450 29.547 203.273 6.148 -12.681 88.092 541.769 68.466 418.446 15.671 -44.100 141.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2150.300S 2018-04-20T05:11:46.000+02:00 -18.83278 -14.00834 -9.99794 -9.96434 -9.94143 -9.93369 -9.92646 -9.91697 -9.91672 -9.91552 -9.91484 -9.91440 -9.91228 -9.91162 -9.91117 -9.90309 -9.89486 -9.88385 -1.02809 -0.85594 -0.79458 -0.78120 -0.72422 -0.71296 -0.68488 -0.68024 -0.66651 -0.61772 -0.59251 -0.57120 -0.54563 -0.54279 -0.52903 -0.51597 -0.47905 -0.46682 -0.44591 -0.43429 -0.41891 -0.41151 -0.40481 -0.39990 -0.39497 -0.38307 -0.38118 -0.36629 -0.36075 -0.34224 -0.33961 -0.33050 -0.32440 -0.31923 -0.31446 -0.30878 -0.30226 -0.29529 -0.28879 -0.28378 -0.25020 -0.23827 -0.23560 -0.21514 -0.20406 -0.08795 -0.04550 -0.03569 -0.02644 0.01332 0.05831 0.08777 0.09089 0.09921 0.10131 0.10687 0.11245 0.11963 0.12603 0.13344 0.13822 0.14133 0.14589 0.15204 0.15301 0.15639 0.16209 0.17557 0.17858 0.19037 0.19377 0.20485 0.20743 0.21410 0.21579 0.22680 0.24147 0.24467 0.25145 0.25921 0.26195 0.26439 0.27008 0.27403 0.28215 0.28449 0.29177 0.30253 0.30846 0.32030 0.32597 0.32845 0.33529 0.34311 0.34784 0.35065 0.35688 0.36155 0.36563 0.37135 0.38055 0.38399 0.38596 0.38611 0.39303 0.40074 0.40918 0.41540 0.42125 0.42193 0.42818 0.43517 0.45355 0.46462 0.47183 0.47803 0.48564 0.49643 0.50988 0.53132 0.55095 0.55460 0.56138 0.57359 0.59079 0.61293 0.61751 0.63982 0.64359 0.65376 0.65653 0.66555 0.67054 0.70202 0.70631 0.74042 0.77984 0.78239 0.78778 0.85250 0.87460 0.88710 0.90537 0.91826 0.93149 0.93773 0.95589 0.97328 0.98852 1.00595 1.01022 1.02429 1.04676 1.04919 1.06250 1.08129 1.10659 1.11717 1.12114 1.14556 1.15616 1.17392 1.19438 1.20802 1.22674 1.24787 1.26082 1.27910 1.35877 1.40602 1.45611 1.47834 1.51135 1.79839 22.28630 22.38891 22.48594 22.53511 22.54773 22.55893 22.58677 22.59454 22.64401 22.65946 22.66860 22.67483 22.67692 22.69042 22.76773 22.78719 31.55543 41.53762 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 O 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 -0.275286 -0.052012 0.411831 -0.516808 0.073515 -0.364100 0.005128 -0.425413 0.071938 -0.357429 -0.216475 -0.689408 0.310542 -0.360648 -0.366023 -0.228407 -0.227900 -0.235168 0.214673 0.203192 0.210564 0.224623 0.236522 0.256247 0.227230 0.211637 0.209734 0.222614 0.260108 0.271738 0.229579 0.231559 0.232103 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C C C C C C C C -0.275286 -0.052012 0.411831 -0.098943 0.073515 0.071086 0.005128 -0.188891 0.071938 -0.101182 0.010755 -0.045423 0.310542 -0.100540 -0.094285 0.001171 0.003660 -0.003065 0.00000 -1.65734812e-01 6.03500890e-01 -5.22664055e-02 2.99449802e+02 2.95474173e+01 2.03273435e+02 6.14768628e+00 -1.26809950e+01 8.80915419e+01 -6.1131 -0.0003 -0.0003 -0.0001 2.5495 5.5660 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