Gaussian 09 GINC-KIMIK2025 CBGUSER 000259941 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.2166999999999 0 1 AuxInfo=1/0/N:15,16,20,18,10,11,14,9,21,12,8,19,17,13,5,7,4,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s4;s5;s7;s6;s1s8;s9s13;s10;s11s15;s12;s17;s2s17;s18;s2s20;s8;s9;s10;s11;s12;s14;s15;s16;s1;s1;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24894.inp" -scrdir="/scratch/" chk=000259941.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 000259941 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 14 14 12 12 12 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 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 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 2 2 0 0 0 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 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 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 20 20 21 13 30 31 19 21 4 6 8 5 9 7 10 7 12 11 13 22 14 23 15 24 16 25 17 26 14 27 16 28 29 18 19 20 32 33 21 34 35 1.4126 1.009 1.0087 1.3556 1.3588 1.4329 1.4933 1.38 1.4687 1.3861 1.4375 1.3841 1.4844 1.3393 1.3837 1.4234 1.0849 1.402 1.089 1.4092 1.0863 1.4101 1.0887 1.4688 1.0956 1.4081 1.0863 1.3918 1.0892 1.0887 1.4028 1.4124 1.3967 1.0902 1.0965 1.4046 1.0875 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 30 19 4 4 6 3 3 5 4 4 7 3 3 7 5 5 6 3 3 13 4 4 14 5 5 15 7 7 16 6 6 17 1 1 8 9 9 13 10 10 16 11 11 15 12 12 18 17 17 20 2 2 17 18 18 21 2 2 20 1 1 1 2 3 3 3 4 4 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 21 21 21 30 31 31 21 6 8 8 5 9 9 7 10 10 7 12 12 6 11 11 13 22 22 14 23 23 15 24 24 16 25 25 17 26 26 8 14 14 13 27 27 16 28 28 15 29 29 18 19 19 20 32 32 17 33 33 21 34 34 20 35 35 116.8928 116.9656 112.5939 118.1967 109.1087 121.1497 129.7415 108.1815 120.4214 131.3971 108.3099 130.8494 120.8406 105.3205 124.9226 129.7561 109.0781 120.1273 130.7946 117.95 121.507 120.5367 119.1712 120.8156 120.013 118.4068 121.2096 120.3835 118.7352 121.4107 119.8539 125.4505 120.7427 113.8067 119.0383 119.8757 120.9811 120.324 119.4095 120.2608 120.9313 119.1283 119.9404 120.9586 119.0493 119.992 121.001 120.5529 118.4287 119.236 120.15 120.6135 122.6361 116.3385 121.0249 118.8375 120.6758 120.4867 122.6647 115.9552 121.3801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 30 30 31 31 21 21 19 19 6 6 8 8 4 4 8 8 4 4 6 6 3 3 9 9 3 3 5 5 4 4 10 10 4 4 7 7 3 3 12 12 3 3 7 7 5 5 6 6 3 3 22 22 4 4 23 23 5 5 24 24 7 7 25 25 6 6 26 26 1 1 8 8 10 10 28 28 12 12 19 19 12 12 18 18 17 17 32 32 18 18 34 34 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 13 13 13 13 19 19 21 21 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 14 8 14 17 33 20 35 5 9 5 9 7 12 7 12 13 22 13 22 7 10 7 10 14 23 14 23 6 11 6 11 15 24 15 24 5 11 5 11 17 26 17 26 16 25 16 25 1 14 1 14 13 27 13 27 16 28 16 28 15 29 15 29 18 19 18 19 9 27 9 27 11 29 11 29 20 32 20 32 2 33 2 33 21 34 21 34 2 35 2 35 -161.4494 22.2366 -23.6014 160.0845 -0.0256 179.7332 -0.0985 179.9289 0.2523 -179.7904 -179.6149 0.3425 -0.3623 179.3266 179.4899 -0.8213 -0.3967 -179.4959 179.7666 0.6674 -0.0359 179.8513 -179.9869 -0.0998 -0.3381 179.7935 179.6079 -0.2605 -0.1957 179.7673 179.9037 -0.1333 -179.793 0.1795 0.0822 -179.9452 0.3392 -179.6185 -179.3289 0.7134 -179.6997 0.1683 -0.0901 179.7779 0.0834 -179.8061 -179.9627 0.1477 -175.8019 0.4701 3.3064 179.5785 0.4113 179.5483 -179.7192 -0.5821 0.0141 179.9624 -179.9587 -0.0104 0.0121 -179.9031 179.9034 -0.0118 91.6985 -89.8404 -88.1775 90.2836 175.7576 -3.372 -0.4834 -179.6131 -0.0627 179.8517 179.9894 -0.0962 178.4312 -1.8268 -0.0618 179.6801 -178.3949 1.8574 0.1052 -179.6426 -0.053 179.9509 -179.7937 0.2102 0.1386 -179.8903 -179.8653 0.1059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 10519 LenP2D= 34300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.89D-05 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00414 0.00544 0.01172 0.01519 0.01523 0.01645 0.01686 0.01731 0.01757 0.01769 0.01796 0.01838 0.01952 0.02014 0.02022 0.02034 0.02070 0.02076 0.02084 0.02088 0.02092 0.02111 0.02118 0.02149 0.02167 0.02178 0.02183 0.02190 0.02214 0.02397 0.03409 0.03676 0.14332 0.15714 0.15988 0.15995 0.15999 0.15999 0.16000 0.16001 0.16006 0.16013 0.16035 0.16042 0.16062 0.16402 0.19154 0.22004 0.22061 0.22315 0.22609 0.22765 0.23071 0.23418 0.23755 0.24425 0.24579 0.24811 0.24977 0.25039 0.30475 0.32133 0.33984 0.34090 0.34157 0.34177 0.34803 0.34893 0.34913 0.34942 0.34980 0.35117 0.35244 0.35280 0.35391 0.35751 0.36159 0.37786 0.39751 0.40513 0.40668 0.41084 0.42629 0.43123 0.43399 0.43959 0.44353 0.44676 0.45232 0.46134 0.46194 0.46748 0.47170 0.48405 0.49971 0.50388 0.51608 0.52936 0.60204 RFO step: Lambda=-1.88874705D-07. 1 2 3 0.00086636 0.00000154 0.00000000 0.00000140 0.00000136 0.00000136 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.64059 1.91872 1.91877 2.57361 2.58431 2.70160 2.82640 2.65489 2.78110 2.66233 2.71937 2.66286 2.82537 2.60219 2.66775 2.69718 2.07337 2.66479 2.07044 2.67508 2.07055 2.67699 2.06502 2.78211 2.08008 2.70082 2.07271 2.67662 2.07112 2.06990 2.69172 2.69942 2.66382 2.07194 2.06966 2.67220 2.06854 2.07071 2.10808 2.11120 2.06383 2.05358 1.90365 2.11079 2.26835 1.88954 2.09205 2.30158 1.89734 2.27591 2.10953 1.84212 2.13780 2.30232 1.89174 2.08532 2.30405 2.08257 2.11873 2.08187 2.08747 2.11006 2.08566 2.07693 2.10830 2.09789 2.08523 2.11740 2.08052 2.28145 2.02042 1.98110 2.10123 2.09772 2.08423 2.10922 2.09403 2.07993 2.10271 2.09150 2.08893 2.10610 2.08600 2.09108 2.10077 2.14515 2.03315 2.09345 2.08806 2.10156 2.16839 2.01941 2.09489 2.07247 2.11303 2.09769 2.14369 2.02346 2.11597 -3.13560 0.00355 -0.00830 3.13085 0.01520 -3.09250 0.02886 -3.12524 -0.02551 3.11906 -3.13963 0.00494 0.02581 3.12552 3.13665 -0.04682 -0.00944 3.12644 -3.11715 0.01873 0.01508 -3.09531 -3.12998 0.04282 0.00173 -3.13848 -3.13607 0.00691 0.00134 -3.07917 3.11525 0.03474 3.09177 -0.03783 -0.01538 3.13821 -0.01630 3.05370 -3.11042 -0.04041 3.00152 -0.11618 -0.19431 2.97118 -0.02679 3.10454 -3.09034 0.04099 -3.13670 0.00732 0.01049 -3.12868 -0.00376 3.14099 3.13647 -0.00196 -0.01148 3.14042 3.11820 -0.01309 0.00037 -3.13867 -3.13118 0.01297 2.54698 -0.69532 -0.61808 2.42281 -3.13994 -0.00149 -0.00077 3.13769 0.01923 -3.12493 -3.13265 0.00638 3.09918 -0.05873 0.05203 -3.10587 -3.09961 0.00671 -0.05509 3.05123 -0.01319 3.12763 -3.13834 0.00248 -0.02970 3.12505 3.11265 -0.01579 0.00001 0.00007 0.00006 0.00013 -0.00005 -0.00003 0.00003 0.00003 -0.00002 0.00005 -0.00001 0.00004 0.00003 0.00002 0.00004 -0.00002 0.00004 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00011 -0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 0.00007 -0.00007 0.00000 0.00001 -0.00001 0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00004 -0.00002 -0.00002 0.00003 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00010 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00009 0.00000 0.00003 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00012 0.00004 0.00008 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00008 -0.00009 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00004 -0.00005 0.00006 0.00006 0.00000 0.00000 -0.00024 0.00008 0.00012 0.00011 0.00000 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0.00002 -0.00012 0.00006 0.00011 -0.00006 -0.00008 0.00014 -0.00002 -0.00004 0.00004 -0.00002 0.00007 -0.00005 0.00005 0.00010 -0.00017 -0.00066 -0.00030 0.00058 0.00094 -0.00098 -0.00018 0.00058 -0.00029 -0.00016 0.00033 -0.00034 0.00015 0.00035 0.00105 0.00054 0.00124 0.00009 0.00029 -0.00012 0.00008 -0.00010 -0.00047 -0.00066 -0.00104 -0.00018 -0.00040 0.00045 0.00022 0.00032 -0.00042 0.00065 -0.00009 0.00050 0.00027 0.00008 -0.00015 -0.00040 0.00046 -0.00120 -0.00033 0.00128 0.00058 0.00219 0.00148 0.00003 -0.00030 -0.00091 -0.00124 0.00005 -0.00031 -0.00015 -0.00050 -0.00004 -0.00005 0.00018 0.00017 -0.00002 -0.00011 0.00021 0.00012 0.00003 -0.00001 0.00036 0.00032 -0.00244 -0.00188 -0.00175 -0.00119 -0.00007 -0.00006 0.00029 0.00030 -0.00004 0.00000 0.00005 0.00009 0.00006 0.00000 -0.00047 -0.00052 0.00040 -0.00043 0.00093 0.00010 0.00013 0.00013 0.00019 0.00019 -0.00018 0.00074 -0.00018 0.00074 2.64060 1.91886 1.91889 2.57387 2.58417 2.70154 2.82649 2.65491 2.78105 2.66243 2.71933 2.66292 2.82542 2.60215 2.66780 2.69715 2.07348 2.66474 2.07047 2.67512 2.07059 2.67703 2.06503 2.78252 2.08006 2.70088 2.07279 2.67667 2.07115 2.06993 2.69188 2.69919 2.66380 2.07195 2.06965 2.67235 2.06856 2.07075 2.10806 2.11117 2.06388 2.05354 1.90360 2.11074 2.26845 1.88958 2.09203 2.30157 1.89738 2.27586 2.10955 1.84212 2.13777 2.30237 1.89170 2.08530 2.30416 2.08271 2.11877 2.08169 2.08748 2.11013 2.08557 2.07695 2.10833 2.09785 2.08525 2.11744 2.08045 2.28145 2.02049 1.98105 2.10127 2.09780 2.08411 2.10926 2.09401 2.07991 2.10268 2.09151 2.08895 2.10610 2.08599 2.09110 2.10065 2.14521 2.03326 2.09339 2.08798 2.10169 2.16837 2.01937 2.09493 2.07245 2.11310 2.09764 2.14374 2.02356 2.11581 -3.13625 0.00325 -0.00772 3.13179 0.01422 -3.09268 0.02944 -3.12553 -0.02567 3.11939 -3.13996 0.00509 0.02615 3.12656 3.13719 -0.04558 -0.00935 3.12673 -3.11727 0.01881 0.01498 -3.09578 -3.13064 0.04178 0.00156 -3.13888 -3.13562 0.00713 0.00166 -3.07959 3.11590 0.03465 3.09227 -0.03755 -0.01530 3.13806 -0.01671 3.05416 -3.11161 -0.04074 3.00280 -0.11560 -0.19212 2.97266 -0.02676 3.10424 -3.09125 0.03975 -3.13665 0.00701 0.01034 -3.12918 -0.00380 3.14094 3.13666 -0.00179 -0.01149 3.14031 3.11841 -0.01297 0.00040 -3.13868 -3.13082 0.01328 2.54454 -0.69719 -0.61983 2.42162 -3.14001 -0.00154 -0.00049 3.13798 0.01919 -3.12492 -3.13260 0.00647 3.09924 -0.05872 0.05156 -3.10640 -3.09921 0.00628 -0.05416 3.05133 -0.01305 3.12776 -3.13815 0.00267 -0.02988 3.12578 3.11248 -0.01505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000022 0.006970 0.000866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.236251e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 20 20 21 13 30 31 19 21 4 6 8 5 9 7 10 7 12 11 13 22 14 23 15 24 16 25 17 26 14 27 16 28 29 18 19 20 32 33 21 34 35 1.3973 1.0153 1.0154 1.3619 1.3676 1.4296 1.4957 1.4049 1.4717 1.4088 1.439 1.4091 1.4951 1.377 1.4117 1.4273 1.0972 1.4101 1.0956 1.4156 1.0957 1.4166 1.0928 1.4722 1.1007 1.4292 1.0968 1.4164 1.096 1.0953 1.4244 1.4285 1.4096 1.0964 1.0952 1.4141 1.0946 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 13 13 30 19 4 4 6 3 3 5 4 4 7 3 3 7 5 5 6 3 3 13 4 4 14 5 5 15 7 7 16 6 6 17 1 1 8 9 9 13 10 10 16 11 11 15 12 12 18 17 17 20 2 2 17 18 18 21 2 2 20 1 1 1 2 3 3 3 4 4 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 21 21 21 30 31 31 21 6 8 8 5 9 9 7 10 10 7 12 12 6 11 11 13 22 22 14 23 23 15 24 24 16 25 25 17 26 26 8 14 14 13 27 27 16 28 28 15 29 29 18 19 19 20 32 32 17 33 33 21 34 34 20 35 35 120.784 120.9626 118.2485 117.6612 109.0713 120.9391 129.9667 108.2628 119.8658 131.8711 108.7093 130.4002 120.867 105.5455 122.4867 131.9129 108.389 119.48 132.0121 119.3226 121.3942 119.2824 119.6031 120.8973 119.4996 118.9993 120.7966 120.2005 119.4747 121.3179 119.2049 130.7173 115.7617 113.5088 120.3917 120.1903 119.4178 120.8494 119.9793 119.171 120.4766 119.8342 119.6866 120.6709 119.5188 119.8101 120.3655 122.9082 116.4911 119.946 119.637 120.4103 124.2396 115.7036 120.0284 118.7438 121.0676 120.1886 122.8242 115.9355 121.2364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 30 30 31 31 21 21 19 19 6 6 8 8 4 4 8 8 4 4 6 6 3 3 9 9 3 3 5 5 4 4 10 10 4 4 7 7 3 3 12 12 3 3 7 7 5 5 6 6 3 3 22 22 4 4 23 23 5 5 24 24 7 7 25 25 6 6 26 26 1 1 8 8 10 10 28 28 12 12 19 19 12 12 18 18 17 17 32 32 18 18 34 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 13 13 13 13 19 19 21 21 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 14 8 14 17 33 20 35 5 9 5 9 7 12 7 12 13 22 13 22 7 10 7 10 14 23 14 23 6 11 6 11 15 24 15 24 5 11 5 11 17 26 17 26 16 25 16 25 1 14 1 14 13 27 13 27 16 28 16 28 15 29 15 29 18 19 18 19 9 27 9 27 11 29 11 29 20 32 20 32 2 33 2 33 21 34 21 34 2 35 2 -179.6564 0.2035 -0.4755 179.3844 0.8711 -177.1871 1.6536 -179.063 -1.4613 178.7091 -179.8873 0.2831 1.4786 179.0788 179.717 -2.6827 -0.5408 179.1318 -178.5997 1.0729 0.8639 -177.348 -179.3345 2.4536 0.0993 -179.8216 -179.6834 0.3957 0.0768 -176.4232 178.4905 1.9905 177.1456 -2.1672 -0.8812 179.8059 -0.9341 174.9643 -178.2137 -2.3154 171.9742 -6.6567 -11.1332 170.2359 -1.5351 177.877 -177.0633 2.3488 -179.7194 0.4196 0.601 -179.26 -0.2153 179.9657 179.7068 -0.1122 -0.6576 179.9327 178.6595 -0.7502 0.021 -179.8326 -179.4036 0.7429 145.9314 -39.8387 -35.4132 138.8167 -179.9056 -0.0851 -0.0443 179.7761 1.1018 -179.0451 -179.4876 0.3655 177.5699 -3.3649 2.9813 -177.9534 -177.5946 0.3844 -3.1565 174.8225 -0.7557 179.2003 -179.8136 0.1423 -1.7017 179.0519 178.3419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:15,16,20,18,10,11,14,9,21,12,8,19,17,13,5,7,4,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s4;s5;s7;s6;s1s8;s9s13;s10;s11s15;s12;s17;s2s17;s18;s2s20;s8;s9;s10;s11;s12;s14;s15;s16;s1;s1;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.126033 0.000000 3.689108 6.050563 0.000000 4.199434 6.875903 1.432927 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|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 1.15916 0.83121 0.82472 0.78143 0.96987 0.95546 1.20215 0.17491 0.18872 0.56212 1.15976 0.83034 0.89236 0.72687 0.98902 0.81373 1.12150 -0.03067 0.28318 0.19850 1.17433 0.81366 0.75319 0.45680 0.90468 0.93767 0.77321 -0.01877 -0.07407 0.22252 1.17426 0.81374 0.74919 0.42068 0.93220 0.90141 0.80799 -0.12015 -0.09389 0.22386 1.17432 0.81367 0.75564 0.42359 0.90985 0.94124 0.76984 -0.08359 -0.09845 0.21791 1.17438 0.81370 0.76133 0.36709 0.91641 0.92202 0.76869 -0.12498 -0.27444 0.21577 1.17430 0.81364 0.74961 0.47344 0.93557 0.89913 0.79152 -0.10484 0.01573 0.22346 1.17423 0.81399 0.73998 0.57025 0.90661 0.94535 0.81509 0.15558 0.21829 0.25835 1.17432 0.81399 0.74988 0.54125 0.93612 0.94068 0.76168 0.01572 0.22352 0.24023 1.17430 0.81400 0.74759 0.55548 0.93988 0.93117 0.77481 0.20494 0.06232 0.24551 1.17433 0.81390 0.75230 0.56004 0.95357 0.92989 0.75349 0.14689 0.02313 0.23121 1.17427 0.81392 0.74156 0.59733 0.91508 0.95228 0.77802 0.07982 0.20876 0.25807 1.17442 0.81400 0.76810 0.32210 0.91187 0.86630 0.78293 -0.14707 -0.12642 0.18704 1.17429 0.81411 0.74444 0.52928 0.93175 0.90472 0.81193 0.18506 0.07350 0.26712 1.17439 0.81409 0.75575 0.51993 0.92000 0.94367 0.75286 -0.04356 0.15571 0.24365 1.17436 0.81410 0.75300 0.51274 0.93573 0.92251 0.76753 0.11089 0.04666 0.25125 1.17433 0.81384 0.75595 0.41413 0.92339 0.76860 0.92643 -0.16297 0.24129 -0.17289 1.17439 0.81400 0.75735 0.51863 0.92930 0.74669 0.94265 0.02700 0.21946 0.18520 1.17441 0.81400 0.76264 0.54314 0.87404 0.75837 0.95772 0.15763 0.21284 0.21397 1.17438 0.81413 0.75759 0.49628 0.92855 0.75648 0.94119 0.00150 0.24107 0.07399 1.17442 0.81419 0.76759 0.50084 0.95223 0.75640 0.88002 0.14839 0.22248 0.13011 0.52091 0.23648 0.51987 0.23008 0.52086 0.22600 0.51851 0.22112 0.51597 0.22577 0.51922 0.25105 0.51952 0.25160 0.51928 0.24899 0.50516 0.20610 0.50536 0.20587 0.51623 0.22123 0.51536 0.22040 0.51661 0.24776 0.51639 0.24076 -2.5997 1.8292 -1.2302 3.4085 -104.4790 -105.1913 -127.6343 -8.6513 -16.6723 1.3559 7.9559 7.2436 -15.1995 -8.6513 -16.6723 1.3559 -105.7751 3.5442 -4.9724 -52.2836 20.6214 -31.8577 11.5339 4.5137 14.0861 -28.3016 -5385.4834 -2247.8385 -365.9829 -274.7030 -401.8427 -175.8118 56.1229 -61.1282 7.6566 -1300.7106 -1226.2916 -551.3625 33.6724 -62.6944 17.1268 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 0 256.2166999999999 AuxInfo=1/0/N:15,16,20,18,10,11,14,9,21,12,8,19,17,13,5,7,4,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s4;s5;s7;s6;s1s8;s9s13;s10;s11s15;s12;s17;s2s17;s18;s2s20;s8;s9;s10;s11;s12;s14;s15;s16;s1;s1;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.167274 0.000000 3.724380 6.013802 0.000000 4.236249 6.782172 1.429623 0.000000 5.683708 6.126115 2.351250 1.471695 0.000000 5.074174 4.583986 1.495669 2.382890 2.379843 0.000000 6.094467 4.732269 2.381392 2.365446 1.439028 1.495120 0.000000 2.451057 6.831585 1.404909 2.466339 3.688059 2.628740 3.764225 0.000000 3.741636 8.152696 2.456544 1.408846 2.630310 3.715889 3.751760 2.853544 0.000000 6.815000 6.904778 3.732437 2.615279 1.409127 3.720602 2.477322 5.016901 3.325723 0.000000 7.497249 4.207473 3.775968 3.696364 2.462361 2.655867 1.411715 5.136962 5.030349 2.857090 0.000000 5.503824 3.813608 2.519051 3.690008 3.734011 1.377022 2.623385 3.139287 4.940308 5.027364 3.360162 0.000000 1.397340 8.208655 2.444366 2.838979 4.288330 3.886722 4.767643 1.427287 2.469428 5.424654 6.177082 4.554172 0.000000 2.450261 8.778102 2.817385 2.436420 3.863367 4.294639 4.747460 2.466512 1.410144 4.714470 6.117411 5.282129 1.429211 0.000000 8.090133 6.533007 4.735861 3.854695 2.433854 4.305440 2.833759 6.106893 4.719853 1.415593 2.461709 5.432915 6.692980 6.090533 0.000000 8.382576 5.276931 4.751424 4.269557 2.817178 3.893555 2.442888 6.154718 5.415216 2.458451 1.416604 4.750929 7.007415 6.679115 1.416405 0.000000 6.922701 2.466677 3.935607 4.970340 4.695282 2.590091 3.343137 4.596734 6.293537 5.813446 3.499283 1.472231 6.015427 6.728317 5.886638 4.895071 0.000000 7.604368 2.834800 4.999799 6.135876 5.940531 3.778403 4.602876 5.440941 7.412236 7.056682 4.666817 2.513271 6.860366 7.718557 7.083301 6.021553 1.424396 0.000000 7.861523 1.361894 4.656034 5.448990 4.893015 3.241345 3.510797 5.500317 6.809995 5.801982 3.267566 2.548163 6.865031 7.416250 5.635159 4.514188 1.428471 2.425827 0.000000 8.979089 2.442603 6.311100 7.375721 7.018105 4.999004 5.611314 6.811969 8.695782 8.014911 5.380202 3.802090 8.236549 9.069379 7.838109 6.627385 2.453683 1.409630 2.766597 0.000000 9.647926 1.367561 6.698396 7.610061 7.052258 5.283517 5.619985 7.375450 8.978046 7.902849 5.142712 4.272052 8.794760 9.498660 7.550728 6.258570 2.800735 2.429770 2.335435 1.414066 0.000000 2.682406 6.599583 2.187126 3.468332 4.537027 2.944731 4.317937 1.097181 3.950602 5.918134 5.593608 2.946794 2.184686 3.457656 6.895081 6.758019 4.299236 4.934168 5.340337 6.299723 6.988671 0.000000 4.618406 8.862745 3.457229 2.184150 2.957857 4.566391 4.296352 3.949108 1.095632 3.170930 5.417118 5.864956 3.457012 2.170364 4.578275 5.523725 7.151208 8.313874 7.551059 9.555844 9.755173 5.046099 0.000000 6.863302 7.971830 4.263236 2.929715 2.183383 4.561561 3.474490 5.393175 3.156613 1.095687 3.952708 5.916411 5.519932 4.558472 2.182858 3.450819 6.813655 8.055594 6.845268 9.062236 8.979344 6.391324 2.648875 0.000000 8.038471 3.266704 4.345427 4.552558 3.464515 2.985944 2.188784 5.606066 5.935701 3.949484 1.092761 3.229787 6.789406 6.912927 3.443724 2.170609 2.909972 3.940504 2.517268 4.460196 4.135701 5.871101 6.416262 5.044984 0.000000 4.894733 4.553303 2.675618 4.050667 4.441605 2.103653 3.541313 2.763876 5.109738 5.809008 4.419801 1.100729 4.172877 5.154009 6.369520 5.788530 2.161456 2.726033 3.391331 4.094273 4.807568 2.222355 6.130585 6.600646 4.317437 0.000000 2.678215 9.862608 3.914164 3.431525 4.789089 5.390102 5.782914 3.456271 2.176525 5.462778 7.127375 6.369238 2.184911 1.096830 6.871083 7.588313 7.819222 8.791551 8.501176 10.150059 10.590500 4.357246 2.497726 5.117690 7.961806 6.194149 0.000000 8.991903 7.395317 5.768099 4.776869 3.428847 5.399797 3.929656 7.115127 5.465144 2.179173 3.450140 6.524075 7.599974 6.867992 1.095992 2.178312 6.926653 8.100674 6.593775 8.786980 8.426481 7.943158 5.134156 2.512033 4.339992 7.464779 7.550816 0.000000 9.451938 5.336620 5.789235 5.363108 3.912462 4.814096 3.433530 7.186044 6.504593 3.447734 2.176139 5.501970 8.083910 7.773900 2.179108 1.095342 5.391718 6.403515 4.834508 6.799795 6.282027 7.730529 6.574892 4.351270 2.489515 6.573842 8.678902 2.503733 0.000000 1.015345 10.134600 4.546064 4.828955 6.300195 5.960769 6.870689 3.374782 4.063500 7.312643 8.280491 6.478785 2.106124 2.660601 8.648752 9.069622 7.910222 8.612797 8.817458 9.990248 10.646241 3.695007 4.766215 7.217817 8.890023 5.902350 2.453679 9.484684 10.154241 0.000000 1.015370 9.016286 4.060263 4.843864 6.229954 5.236775 6.430365 2.666298 4.571004 7.457982 7.800019 5.409452 2.107946 3.375889 8.661566 8.808247 6.749745 7.283471 7.765880 8.632812 9.385224 2.463497 5.517891 7.617899 8.218545 4.636199 3.691193 9.617234 9.848244 1.742926 0.000000 7.210252 3.931187 5.001176 6.226784 6.228346 4.000743 5.007717 5.226678 7.405293 7.416721 5.265588 2.730083 6.597235 7.559943 7.581170 6.626169 2.185318 1.096422 3.428920 2.180339 3.430758 4.606138 8.357265 8.355271 4.665766 2.567584 8.596631 8.617923 7.088891 8.212578 6.812490 0.000000 7.682947 2.085208 4.374473 4.966702 4.322439 3.055750 3.063711 5.336064 6.296469 5.140052 2.842694 2.791290 6.605350 7.002078 4.985217 3.974230 2.192228 3.428441 1.095217 3.859918 3.307343 5.349888 6.955246 6.151913 2.350244 3.721822 8.060982 5.920060 4.364671 8.587892 7.698871 4.351418 0.000000 9.637899 3.422142 7.183693 8.294594 7.988071 5.933825 6.597568 7.579596 9.586567 8.992848 6.368020 4.695632 8.988266 9.890299 8.810736 7.590097 3.453816 2.185819 3.860550 1.094625 2.180476 6.981431 10.470099 10.033636 5.438141 4.830907 10.956573 9.746896 7.719518 10.649818 9.216787 2.529520 4.953103 0.000000 10.729969 2.093261 7.780393 8.657468 8.032215 6.353650 6.601746 8.467366 10.033887 8.802403 5.995692 5.366930 9.885543 10.581047 8.337074 6.994934 3.895674 3.434761 3.308892 2.192567 1.095775 8.068367 10.785445 9.888132 4.947211 5.889643 11.672898 9.146303 6.876399 11.729452 10.449434 4.355351 4.172539 2.532793 0.000000 0.4544652 0.2095902 0.1474513 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= 230 230 230 231 231 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 10446 LenP2D= 33933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.04D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -840.525543248081 -840.619956667494 -0.094413419413 -840.766078422842 -0.146121755348 -840.768133317038 -0.002054894196 -840.781602815190 -0.013469498153 -840.783155818516 -0.001553003326 -840.783220171972 -0.000064353456 -840.783233804401 -0.000013632429 -840.783193267961 0.000040536440 -840.783193429481 -0.000000161519 -840.783193679873 -0.000000250393 -840.783193863959 -0.000000184085 -840.783193881605 -0.000000017646 -840.783193882580 -0.000000000975 -840.783193882716 -0.000000000136 -840.783193882690 0.000000000026 -840.783193882732 -0.000000000043 -840.783193883 17 8.373131274499e+02 -4.875334828021e+03 1.736467139492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02280235e+00 7.19663666e-01 -4.84014897e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 7 7 6 6 6 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 0.003497520 -0.007050864 0.006047451 0.006749634 -0.000907392 0.009470001 0.009121189 -0.013878713 0.000784593 0.017173027 0.001039911 -0.000217935 0.001408895 0.018721365 -0.000167417 -0.025986689 -0.016673816 0.001061007 -0.011837027 0.008172693 -0.000423818 -0.010310382 0.002726068 -0.000300183 -0.008890531 -0.004753659 0.000660622 -0.002361406 -0.010335824 0.000058205 0.014080096 -0.005160270 0.000004782 0.012235879 0.019774418 -0.000346704 -0.002655783 0.019373020 -0.004617863 -0.002538498 -0.005164098 -0.000235047 -0.009837145 -0.011133058 0.000012206 0.015012344 0.000615603 0.000130274 -0.004167104 0.000779373 0.004611606 -0.001590940 0.001117607 -0.007152059 0.001775045 0.000699807 0.002470657 0.008330411 -0.000818890 -0.004547502 0.006047212 -0.000748036 0.002092509 0.002114285 0.007670175 -0.000235765 -0.002646256 -0.003559833 0.000158834 -0.005353696 -0.003157198 0.000037188 0.002450073 0.000028965 -0.000029026 -0.005086529 0.001568836 -0.000023688 -0.006872758 0.001450153 -0.000215461 0.000418955 -0.004809884 0.000055244 0.003588955 -0.003149487 0.000097352 -0.011891167 -0.002180158 -0.001158750 0.006946015 0.010156029 -0.000847652 -0.002258379 0.000104141 -0.002417134 -0.000305716 -0.000057112 -0.000888239 0.003443207 -0.000476671 -0.003741326 0.000197266 0.000016802 -0.000186963 0.025986689 0.006985556 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -840.794312846809 -840.794499392211 -0.000186545402 -840.794497303464 0.000002088747 -840.794500439261 -0.000003135797 -840.794540472526 -0.000040033265 -840.794540623534 -0.000000151008 -840.794540666920 -0.000000043385 -840.794540906485 -0.000000239565 -840.794540931391 -0.000000024906 -840.794540931609 -0.000000000218 -840.794540931642 -0.000000000033 -840.794540931653 -0.000000000011 -840.794540932 12 8.364880665081e+02 -4.833010237646e+03 1.715838232079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 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 V -14.011825 -14.001522 -9.954465 -9.938591 -9.937452 -9.932822 -9.927190 -9.924836 -9.921590 -9.917771 -9.909607 -9.907918 -9.906754 -9.904708 -9.903106 -9.902243 -9.902071 -9.900500 -9.899189 -9.898324 -9.897936 -0.866489 -0.844077 -0.805055 -0.757043 -0.751946 -0.724529 -0.706748 -0.688252 -0.670572 -0.654462 -0.637790 -0.597366 -0.576690 -0.569750 -0.549442 -0.537752 -0.518363 -0.502902 -0.477125 -0.471199 -0.464392 -0.453968 -0.438705 -0.428561 -0.409682 -0.402554 -0.395200 -0.390047 -0.381727 -0.374398 -0.367874 -0.361802 -0.359422 -0.355691 -0.350156 -0.331089 -0.328702 -0.322206 -0.313263 -0.293291 -0.289288 -0.286437 -0.274730 -0.259143 -0.245078 -0.223438 -0.220809 -0.204634 -0.190807 -0.164460 -0.098044 -0.062887 -0.048623 -0.038041 -0.024724 0.012431 0.031654 0.053013 0.074254 0.091662 0.095969 0.098307 0.108038 0.110587 0.120042 0.125098 0.131564 0.134817 0.141273 0.141499 0.146943 0.152143 0.156070 0.172699 0.181991 0.191349 0.195705 0.203108 0.209044 0.213054 0.219455 0.221800 0.228067 0.236707 0.247066 0.255821 0.262440 0.265434 0.275149 0.281299 0.286939 0.290352 0.292830 0.295128 0.306037 0.310202 0.320118 0.323992 0.325907 0.333774 0.338921 0.343342 0.344787 0.358393 0.365528 0.369514 0.370006 0.372549 0.383216 0.385502 0.389390 0.391650 0.392526 0.397279 0.399143 0.405582 0.410278 0.411976 0.418978 0.422034 0.427788 0.434351 0.441563 0.447007 0.449213 0.454836 0.462831 0.466594 0.481153 0.496424 0.499395 0.513185 0.522927 0.529095 0.539132 0.553506 0.560534 0.579633 0.586780 0.596956 0.598221 0.602334 0.612643 0.615287 0.624193 0.648747 0.651216 0.659733 0.671327 0.687935 0.689903 0.708881 0.719462 0.730494 0.748341 0.798718 0.822336 0.839171 0.847943 0.860871 0.881919 0.890785 0.906746 0.918030 0.935848 0.941738 0.952103 0.962260 0.972106 0.996261 1.005750 1.009420 1.027775 1.035255 1.046676 1.094430 1.107479 1.121522 1.146414 1.163982 1.177879 1.184277 1.195779 1.218756 1.241755 1.248362 1.249045 1.299165 1.307903 1.342003 1.372906 1.403696 1.425770 1.465027 1.486989 1.528305 22.259853 22.414840 22.456756 22.498378 22.522890 22.571034 22.586204 22.600556 22.619542 22.632319 22.655345 22.694917 22.709219 22.734601 22.736085 22.744116 22.784354 22.804545 22.834174 31.491509 31.519112 22.047071 22.046463 15.957576 15.955775 15.953909 15.954233 15.954733 15.953795 15.955118 15.953497 15.952091 15.952587 15.952194 15.954528 15.953619 15.955913 15.955162 15.953975 15.954464 15.951748 15.955907 1.827110 1.837078 1.496004 1.528386 1.644566 1.603071 1.610901 1.634758 1.624574 1.661507 1.723625 1.558917 1.505097 1.553350 1.613548 1.476628 1.457469 1.368862 1.301793 1.155436 1.366092 1.255163 1.464556 1.448840 1.381707 1.316049 1.281866 1.270780 1.246623 1.423551 1.465086 1.002833 1.289903 1.140086 1.330217 1.410648 1.094384 1.538926 1.436306 1.286632 1.320376 1.443891 1.203368 1.246954 1.173641 1.190570 1.224472 1.772810 1.353410 1.457254 1.382815 1.583513 1.435254 1.488182 1.475280 1.569776 1.614298 1.262970 1.608026 1.224719 1.272165 1.230978 1.234473 1.292944 1.635764 1.271486 1.202722 1.205472 1.712572 1.365712 1.322744 1.372255 1.241293 1.505835 1.272000 1.398833 1.317754 1.343269 1.149650 1.631604 1.176610 1.244447 1.348592 1.092001 1.519319 1.228354 1.481438 1.295937 1.324316 1.268242 1.395339 1.497874 1.469753 1.566454 1.685311 1.278338 1.877812 1.570370 1.413162 1.549381 1.623725 1.600967 1.585522 1.645677 1.589839 1.854458 2.182639 1.615904 2.004199 2.151697 1.632553 1.798686 1.760883 1.737692 1.918527 2.055751 1.933803 1.951363 1.953733 1.993930 2.174554 2.305170 1.903753 2.079905 2.191810 1.880150 1.713807 1.870852 2.024706 1.740446 1.772578 1.885649 1.837809 2.185526 2.159319 2.222773 2.065533 2.244436 1.907711 2.609758 2.581434 2.236433 2.059490 2.526036 2.416914 2.754298 2.424922 3.204976 2.603067 2.182505 2.547582 2.054297 2.187983 2.288385 2.895502 2.661045 2.498291 2.363939 2.402244 2.759636 2.439457 2.755880 3.068607 2.867780 2.771931 2.771867 2.836845 2.943310 2.853601 2.887568 2.931972 2.860008 2.905627 2.838961 2.995939 2.758459 2.693621 2.626499 2.596002 2.758224 2.688704 2.802417 3.015236 2.844812 2.911194 2.916599 2.723209 3.080908 2.906376 2.910852 2.888497 3.125256 2.929494 3.244252 3.090060 3.451259 57.413463 57.405804 57.407698 57.410495 57.409859 57.404267 57.404418 57.402314 57.405678 57.401788 57.405187 57.401196 57.395611 57.389610 57.403697 57.394978 57.401932 57.380370 57.383166 80.071218 80.069030 8.364880665081D+02 PT6157.500S 2018-02-20T14:05:30.000+01:00 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 N N C C C 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 -0.649752 0.015402 0.056766 0.190704 0.175967 0.460040 0.028435 -0.597715 -0.397394 -0.449995 -0.338768 -0.519103 0.446714 -0.436207 -0.236483 -0.288783 0.317901 -0.314683 -0.468752 -0.185150 -0.346663 0.242607 0.250050 0.253137 0.260370 0.258256 0.229727 0.228877 0.231729 0.288743 0.288768 0.262537 0.264242 0.235628 0.242851 0.00000 -9.93282 -9.92719 -9.92484 -9.92159 -9.91777 -9.90961 -9.90792 -9.90675 -9.90471 -9.90311 -9.90224 -9.90207 -9.90050 -9.89919 -9.89832 -9.89794 -0.86649 -0.84408 -0.80505 -0.75704 -0.75195 -0.72453 -0.70675 -0.68825 -0.67057 -0.65446 -0.63779 -0.59737 -0.57669 -0.56975 -0.54944 -0.53775 -0.51836 -0.50290 -0.47712 -0.47120 -0.46439 -0.45397 -0.43870 -0.42856 -0.40968 -0.40255 -0.39520 -0.39005 -0.38173 -0.37440 -0.36787 -0.36180 -0.35942 -0.35569 -0.35016 -0.33109 -0.32870 -0.32221 -0.31326 -0.29329 -0.28929 -0.28644 -0.27473 -0.25914 -0.24508 -0.22344 -0.22081 -0.20463 -0.19081 -0.16446 -0.09804 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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 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|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 1.15902 0.83142 0.80961 0.75914 0.97322 0.95893 1.22393 0.21511 0.21005 0.56622 1.15980 0.83030 0.89367 0.74419 0.97402 0.92283 1.01452 -0.04808 0.25041 0.24842 1.17435 0.81370 0.75104 0.47176 0.89970 0.92933 0.77637 0.00314 -0.09395 0.21951 1.17427 0.81376 0.74666 0.44642 0.92331 0.89796 0.81132 -0.12210 -0.07471 0.21019 1.17435 0.81370 0.75378 0.45425 0.90669 0.92997 0.76830 -0.08705 -0.09648 0.22081 1.17440 0.81371 0.75486 0.44490 0.91105 0.90694 0.76412 -0.07080 -0.23845 0.20175 1.17433 0.81372 0.74754 0.48374 0.92468 0.89043 0.79320 -0.11101 -0.04845 0.22428 1.17425 0.81403 0.73751 0.58212 0.89771 0.93054 0.82107 0.15339 0.22722 0.26841 1.17436 0.81402 0.74952 0.55344 0.92653 0.93015 0.76194 0.03895 0.19733 0.24406 1.17434 0.81402 0.74734 0.56451 0.93426 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-0.000022085 -0.000102828 -0.000028039 0.000039141 -0.000035160 -0.000022451 -0.000106434 0.000064703 0.000003123 0.000039912 -0.000016861 -0.000014038 -0.000003448 -0.000002949 -0.000012580 -0.000008556 0.000006572 0.000004697 -0.000010886 -0.000027142 0.000008615 0.000000242 0.000007912 -0.000029401 0.000000006 -0.000000027 0.000002205 -0.000009110 0.000008168 0.000011775 -0.000006436 0.000004083 -0.000066654 -0.000004358 -0.000002002 0.000029693 0.000046421 -0.000018887 -0.000014770 -0.000011176 -0.000009319 0.000011719 0.000020115 0.000002710 0.000012359 -0.000001448 -0.000002953 0.000013133 0.000026376 -0.000005534 256.2166999999999 AuxInfo=1/0/N:15,16,20,18,10,11,14,9,21,12,8,19,17,13,5,7,4,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s4;s5;s7;s6;s1s8;s9s13;s10;s11s15;s12;s17;s2s17;s18;s2s20;s8;s9;s10;s11;s12;s14;s15;s16;s1;s1;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000259941 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C19H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.2166999999999 0 1 AuxInfo=1/0/N:15,16,20,18,10,11,14,9,21,12,8,19,17,13,5,7,4,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s4;s5;s7;s6;s1s8;s9s13;s10;s11s15;s12;s17;s2s17;s18;s2s20;s8;s9;s10;s11;s12;s14;s15;s16;s1;s1;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25845.inp" -scrdir="/scratch/" chk=000259941-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 000259941 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 14 14 12 12 12 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 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 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 2 2 0 0 0 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 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| 0.000177 0.000058 0.036212 0.010752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.603169e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1439.8894206409 238 560 238 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:15,16,20,18,10,11,14,9,21,12,8,19,17,13,5,7,4,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s4;s5;s7;s6;s1s8;s9s13;s10;s11s15;s12;s17;s2s17;s18;s2s20;s8;s9;s10;s11;s12;s14;s15;s16;s1;s1;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.167274 0.000000 3.724380 6.013802 0.000000 4.236250 6.782172 1.429623 0.000000 5.683709 6.126115 2.351250 1.471695 0.000000 5.074174 4.583987 1.495668 2.382889 2.379843 0.000000 6.094466 4.732269 2.381392 2.365445 1.439028 1.495120 0.000000 2.451057 6.831585 1.404909 2.466340 3.688059 2.628739 3.764225 0.000000 3.741637 8.152696 2.456544 1.408845 2.630309 3.715889 3.751759 2.853544 0.000000 6.815000 6.904778 3.732436 2.615279 1.409126 3.720602 2.477323 5.016902 3.325722 0.000000 7.497249 4.207473 3.775968 3.696363 2.462361 2.655867 1.411715 5.136962 5.030349 2.857090 0.000000 5.503824 3.813608 2.519051 3.690008 3.734011 1.377022 2.623385 3.139286 4.940308 5.027364 3.360162 0.000000 1.397340 8.208656 2.444366 2.838979 4.288330 3.886722 4.767642 1.427288 2.469428 5.424653 6.177081 4.554172 0.000000 2.450261 8.778101 2.817385 2.436420 3.863367 4.294638 4.747459 2.466512 1.410144 4.714470 6.117410 5.282129 1.429211 0.000000 8.090133 6.533007 4.735861 3.854695 2.433854 4.305440 2.833760 6.106894 4.719852 1.415593 2.461709 5.432916 6.692980 6.090533 0.000000 8.382576 5.276932 4.751425 4.269557 2.817177 3.893556 2.442889 6.154718 5.415215 2.458450 1.416604 4.750930 7.007415 6.679114 1.416405 0.000000 6.922701 2.466677 3.935606 4.970340 4.695283 2.590091 3.343137 4.596734 6.293537 5.813446 3.499283 1.472231 6.015427 6.728316 5.886638 4.895071 0.000000 7.604368 2.834800 4.999799 6.135876 5.940531 3.778403 4.602875 5.440940 7.412235 7.056681 4.666817 2.513271 6.860366 7.718556 7.083301 6.021553 1.424396 0.000000 7.861522 1.361895 4.656033 5.448990 4.893015 3.241344 3.510797 5.500316 6.809995 5.801982 3.267566 2.548162 6.865031 7.416249 5.635158 4.514187 1.428471 2.425827 0.000000 8.979089 2.442603 6.311100 7.375721 7.018105 4.999005 5.611314 6.811968 8.695782 8.014911 5.380202 3.802090 8.236549 9.069378 7.838109 6.627385 2.453683 1.409630 2.766597 0.000000 9.647926 1.367560 6.698396 7.610061 7.052258 5.283517 5.619985 7.375449 8.978045 7.902849 5.142711 4.272052 8.794760 9.498659 7.550728 6.258571 2.800735 2.429770 2.335435 1.414066 0.000000 2.682406 6.599582 2.187125 3.468332 4.537028 2.944730 4.317936 1.097181 3.950602 5.918133 5.593607 2.946794 2.184687 3.457656 6.895080 6.758019 4.299235 4.934167 5.340336 6.299722 6.988670 0.000000 4.618406 8.862745 3.457229 2.184150 2.957857 4.566390 4.296352 3.949109 1.095632 3.170929 5.417117 5.864956 3.457011 2.170364 4.578274 5.523725 7.151208 8.313874 7.551058 9.555844 9.755173 5.046099 0.000000 6.863302 7.971830 4.263236 2.929715 2.183383 4.561561 3.474490 5.393176 3.156613 1.095687 3.952708 5.916411 5.519932 4.558471 2.182858 3.450818 6.813655 8.055594 6.845267 9.062236 8.979343 6.391324 2.648875 0.000000 8.038471 3.266704 4.345427 4.552558 3.464515 2.985944 2.188784 5.606066 5.935701 3.949483 1.092761 3.229787 6.789406 6.912927 3.443724 2.170610 2.909973 3.940504 2.517268 4.460196 4.135701 5.871101 6.416261 5.044983 0.000000 4.894733 4.553303 2.675618 4.050667 4.441606 2.103653 3.541313 2.763875 5.109738 5.809008 4.419801 1.100730 4.172877 5.154009 6.369521 5.788530 2.161456 2.726032 3.391331 4.094273 4.807567 2.222354 6.130585 6.600646 4.317437 0.000000 2.678215 9.862609 3.914164 3.431525 4.789089 5.390101 5.782914 3.456271 2.176526 5.462778 7.127375 6.369239 2.184911 1.096831 6.871083 7.588313 7.819222 8.791551 8.501176 10.150059 10.590499 4.357246 2.497727 5.117690 7.961806 6.194149 0.000000 8.991902 7.395317 5.768099 4.776868 3.428847 5.399797 3.929656 7.115127 5.465143 2.179173 3.450141 6.524075 7.599974 6.867991 1.095992 2.178311 6.926653 8.100674 6.593775 8.786980 8.426481 7.943158 5.134155 2.512033 4.339992 7.464779 7.550816 0.000000 9.451938 5.336620 5.789235 5.363108 3.912462 4.814096 3.433530 7.186044 6.504592 3.447734 2.176139 5.501970 8.083909 7.773899 2.179108 1.095342 5.391719 6.403515 4.834507 6.799795 6.282027 7.730528 6.574891 4.351270 2.489515 6.573842 8.678901 2.503734 0.000000 1.015346 10.134600 4.546064 4.828955 6.300195 5.960769 6.870689 3.374782 4.063501 7.312643 8.280491 6.478785 2.106124 2.660602 8.648752 9.069622 7.910222 8.612797 8.817458 9.990248 10.646241 3.695007 4.766215 7.217817 8.890023 5.902350 2.453679 9.484683 10.154240 0.000000 1.015369 9.016286 4.060262 4.843864 6.229954 5.236775 6.430364 2.666297 4.571004 7.457981 7.800018 5.409452 2.107946 3.375888 8.661566 8.808247 6.749745 7.283471 7.765880 8.632812 9.385223 2.463497 5.517891 7.617899 8.218545 4.636199 3.691193 9.617234 9.848243 1.742926 0.000000 7.210252 3.931187 5.001176 6.226785 6.228346 4.000743 5.007717 5.226677 7.405293 7.416721 5.265588 2.730083 6.597235 7.559942 7.581170 6.626169 2.185318 1.096422 3.428919 2.180339 3.430758 4.606138 8.357266 8.355271 4.665767 2.567584 8.596631 8.617923 7.088891 8.212578 6.812490 0.000000 7.682947 2.085208 4.374473 4.966701 4.322440 3.055750 3.063711 5.336064 6.296468 5.140052 2.842693 2.791290 6.605350 7.002078 4.985217 3.974230 2.192228 3.428441 1.095217 3.859918 3.307342 5.349888 6.955246 6.151912 2.350244 3.721822 8.060982 5.920060 4.364670 8.587893 7.698871 4.351417 0.000000 9.637899 3.422142 7.183693 8.294594 7.988071 5.933826 6.597568 7.579596 9.586567 8.992848 6.368020 4.695632 8.988267 9.890298 8.810736 7.590098 3.453816 2.185819 3.860550 1.094625 2.180476 6.981430 10.470099 10.033636 5.438141 4.830907 10.956573 9.746896 7.719519 10.649818 9.216787 2.529520 4.953103 0.000000 10.729969 2.093261 7.780393 8.657468 8.032215 6.353651 6.601746 8.467366 10.033887 8.802403 5.995692 5.366930 9.885543 10.581047 8.337074 6.994935 3.895674 3.434762 3.308892 2.192568 1.095776 8.068367 10.785445 9.888132 4.947212 5.889643 11.672898 9.146303 6.876399 11.729452 10.449434 4.355351 4.172539 2.532793 0.000000 C19H14N2 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 0 256.2166999999999 AuxInfo=1/0/N:15,16,20,18,10,11,14,9,21,12,8,19,17,13,5,7,4,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s4;s5;s7;s6;s1s8;s9s13;s10;s11s15;s12;s17;s2s17;s18;s2s20;s8;s9;s10;s11;s12;s14;s15;s16;s1;s1;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4544652 0.2095902 0.1474513 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= 11935 NPrTT= 61908 LenC2= 10446 LenP2D= 33933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.04D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -840.552827091648 -840.641138721154 -0.088311629506 -840.768499529689 -0.127360808536 -840.771828895930 -0.003329366241 -840.792673756968 -0.020844861037 -840.794367644885 -0.001693887918 -840.794443895075 -0.000076250190 -840.794461197698 -0.000017302622 -840.794463616848 -0.000002419151 -840.794522259154 -0.000058642305 -840.794522275915 -0.000000016762 -840.794522497937 -0.000000222022 -840.794522629406 -0.000000131468 -840.794522650410 -0.000000021004 -840.794522651130 -0.000000000720 -840.794522651155 -0.000000000025 -840.794522651184 -0.000000000029 -840.794522651173 0.000000000010 -840.794522651 18 8.364882105861e+02 -4.833010609841e+03 1.715838455963e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295761. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.29D+03 2.40D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.88D+02 2.16D+00. 105 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.19D+00 8.69D-02. 105 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 7.58D-04 2.64D-03. 87 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.29D-07 2.60D-05. 16 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.53D-11 4.33D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 5.27D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 526 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.657 -4.643 286.618 6.880 10.603 101.375 762.920 -0.368 633.636 14.012 39.393 179.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3119.600S 2018-02-20T14:18:41.000+01:00 -14.01182 -14.00152 -9.95446 -9.93859 -9.93745 -9.93281 -9.92719 -9.92483 -9.92159 -9.91778 -9.90961 -9.90791 -9.90675 -9.90471 -9.90310 -9.90224 -9.90207 -9.90050 -9.89919 -9.89832 -9.89793 -0.86649 -0.84408 -0.80505 -0.75704 -0.75195 -0.72453 -0.70675 -0.68825 -0.67057 -0.65446 -0.63779 -0.59736 -0.57669 -0.56975 -0.54944 -0.53775 -0.51836 -0.50290 -0.47712 -0.47120 -0.46439 -0.45396 -0.43870 -0.42856 -0.40968 -0.40255 -0.39520 -0.39005 -0.38173 -0.37440 -0.36787 -0.36180 -0.35942 -0.35569 -0.35015 -0.33109 -0.32870 -0.32221 -0.31326 -0.29329 -0.28929 -0.28644 -0.27473 -0.25915 -0.24508 -0.22344 -0.22081 -0.20463 -0.19081 -0.16446 -0.09804 -0.06288 -0.04862 -0.03804 -0.02472 0.01243 0.03166 0.05301 0.07425 0.09167 0.09597 0.09831 0.10804 0.11060 0.12005 0.12510 0.13157 0.13482 0.14128 0.14150 0.14695 0.15215 0.15607 0.17270 0.18200 0.19137 0.19571 0.20314 0.20904 0.21306 0.21947 0.22181 0.22809 0.23668 0.24708 0.25582 0.26243 0.26545 0.27517 0.28132 0.28694 0.29034 0.29283 0.29512 0.30602 0.31023 0.32013 0.32401 0.32590 0.33377 0.33895 0.34337 0.34481 0.35840 0.36553 0.36953 0.37001 0.37259 0.38321 0.38551 0.38947 0.39167 0.39253 0.39731 0.39914 0.40559 0.41027 0.41199 0.41899 0.42205 0.42778 0.43436 0.44159 0.44700 0.44921 0.45486 0.46282 0.46661 0.48116 0.49645 0.49939 0.51317 0.52293 0.52909 0.53913 0.55351 0.56052 0.57965 0.58674 0.59694 0.59823 0.60236 0.61264 0.61526 0.62416 0.64876 0.65122 0.65974 0.67132 0.68794 0.68992 0.70890 0.71949 0.73052 0.74835 0.79874 0.82233 0.83918 0.84796 0.86087 0.88193 0.89080 0.90675 0.91804 0.93585 0.94174 0.95211 0.96225 0.97211 0.99627 1.00576 1.00939 1.02777 1.03525 1.04675 1.09442 1.10748 1.12152 1.14641 1.16399 1.17785 1.18422 1.19582 1.21879 1.24175 1.24836 1.24903 1.29918 1.30791 1.34199 1.37290 1.40370 1.42577 1.46505 1.48701 1.52832 22.25985 22.41484 22.45676 22.49838 22.52289 22.57103 22.58620 22.60056 22.61954 22.63232 22.65535 22.69492 22.70922 22.73460 22.73609 22.74412 22.78435 22.80455 22.83418 31.49151 31.51912 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 N N C C C 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 -0.706671 0.009896 0.055138 0.173034 0.161641 0.337733 0.107073 -0.606330 -0.390307 -0.429768 -0.366084 -0.443612 0.546938 -0.457544 -0.235152 -0.274791 0.394377 -0.326806 -0.514296 -0.190821 -0.350267 0.227552 0.242025 0.245342 0.269284 0.229162 0.218241 0.225335 0.228193 0.306846 0.305653 0.246229 0.287965 0.230617 0.244177 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 N N C C C C C C C C C C C C C C C C C C C -0.094172 0.009896 0.055138 0.173034 0.161641 0.337733 0.107073 -0.378778 -0.148282 -0.184426 -0.096800 -0.214451 0.546938 -0.239304 -0.009817 -0.046598 0.394377 -0.080577 -0.226331 0.039796 -0.106090 0.00000 1.03561554e+00 -1.54303764e+00 -6.22362686e-01 3.78657316e+02 -4.64270915e+00 2.86618214e+02 6.88008122e+00 1.06033677e+01 1.01374864e+02 -7.4043 -5.0815 -1.8992 -0.0004 -0.0001 0.0006 36.0874 44.2150 61.9634 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0154 44.2067 61.9571 85.4463 134.8862 146.4569 149.3631 192.7726 206.0227 261.7409 313.9478 332.9857 341.3487 350.8238 361.7117 394.3337 397.2062 413.6873 435.9847 467.8182 508.0380 528.1089 539.9353 569.1111 588.3624 600.4984 618.4402 654.6123 666.8787 719.3770 720.0190 736.3406 748.1919 776.3508 779.7322 794.0192 808.1089 821.2540 852.6021 869.7302 872.4083 882.2229 925.7845 942.3144 945.7454 958.9649 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