Gaussian 09 GINC-KIMIK2099 CBGUSER 000158182 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.18459999999993 0 1 AuxInfo=1/0/N:17,15,18,14,16,9,5,13,10,11,7,6,4,12,3,8,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.3,16.3/rA:36NNCCCC3C3C3C3CC3C3C3C3CC3CC3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s1;s9s10;s2s8;s2s7;s6;s1;s12;s11;s14s16;s3;s4;s5;s5;s9;s10;s10;s13;s14;s15;s15;s15;s2;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28915.inp" -scrdir="/scratch/" chk=000158182.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158182 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 10 11 12 13 14 14 15 15 15 16 16 17 17 17 18 3 10 15 12 13 31 4 5 19 6 9 20 7 21 22 8 14 8 13 12 11 23 11 24 25 17 16 26 18 27 28 29 30 18 32 33 34 35 36 1.4741 1.4707 1.4591 1.3781 1.3805 1.0105 1.5899 1.5785 1.1013 1.5161 1.509 1.0997 1.4901 1.0959 1.0957 1.3985 1.4004 1.4084 1.3753 1.382 1.3442 1.0872 1.5121 1.0977 1.0974 1.4996 1.3954 1.081 1.403 1.0871 1.0958 1.0952 1.0955 1.4056 1.0839 1.0947 1.095 1.0948 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 10 12 12 13 1 1 1 4 4 5 3 3 3 6 6 9 3 3 3 7 7 21 4 4 8 5 5 8 6 6 7 4 4 11 1 1 1 11 11 24 9 9 10 2 2 8 2 2 7 6 6 18 1 1 1 28 28 29 12 12 18 11 11 11 33 33 34 14 14 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 10 15 15 13 31 31 4 5 19 5 19 19 6 9 20 9 20 20 7 21 22 21 22 22 8 14 14 8 13 13 7 12 12 11 23 23 11 24 25 24 25 25 10 17 17 8 16 16 7 26 26 18 27 27 28 29 30 29 30 30 18 32 32 33 34 35 34 35 35 16 36 36 112.7738 113.4827 111.3403 110.2718 124.9855 124.7426 107.6889 114.1108 107.7837 115.1946 105.2333 106.222 110.9705 111.6223 107.5191 112.0952 107.1093 107.2376 110.6616 109.8822 111.0592 109.5157 108.0415 107.6055 118.1403 125.1393 116.7135 119.742 133.5384 106.7165 127.9482 122.6323 109.4158 122.2161 118.1656 119.6164 114.3297 111.0183 107.8124 108.3243 108.047 107.0244 121.5723 122.0951 116.3325 105.833 132.8353 121.3318 107.7623 120.2917 131.9459 120.7141 120.0277 119.2582 110.2432 112.7161 110.7477 107.8876 106.5545 108.457 116.6743 121.9522 121.3735 110.3291 112.1519 110.2204 107.7564 108.5396 107.7224 121.932 119.091 118.9769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 10 10 10 15 15 15 3 3 3 15 15 15 3 3 3 10 10 10 13 13 31 31 12 12 31 31 1 1 1 5 5 5 19 19 19 1 1 1 4 4 4 19 19 19 3 3 9 9 20 20 3 3 6 6 20 20 3 3 21 21 22 22 4 4 14 14 4 4 8 8 5 5 13 13 5 5 8 8 6 6 7 7 4 4 23 23 1 1 24 24 25 25 9 9 9 10 10 10 2 2 8 8 6 6 27 27 12 12 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 3 3 3 3 3 3 10 10 10 10 10 10 15 15 15 15 15 15 12 12 12 12 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 14 14 14 14 8 8 8 8 13 13 13 13 12 12 12 12 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 4 5 19 4 5 19 11 24 25 11 24 25 28 29 30 28 29 30 8 16 8 16 7 26 7 26 6 9 20 6 9 20 6 9 20 7 21 22 7 21 22 7 21 22 8 14 8 14 8 14 11 23 11 23 11 23 8 13 8 13 8 13 7 12 7 12 18 27 18 27 6 12 6 12 2 26 2 26 2 16 2 16 10 17 10 17 9 17 9 17 9 17 33 34 35 33 34 35 18 32 18 32 16 36 16 36 14 36 14 36 -62.9384 66.2789 -176.0127 169.2761 -61.5067 56.2017 44.7105 -78.202 164.8684 173.6131 50.7006 -66.229 -171.2815 68.1021 -53.607 60.1936 -60.4228 177.8681 0.1078 -179.8652 -179.9033 0.1237 0.0447 -179.8764 -179.9443 0.1347 174.26 48.44 -68.908 45.659 -80.161 162.491 -70.9619 163.2181 45.8701 -170.7178 68.2155 -50.7251 -45.3771 -166.4438 74.6156 70.6815 -50.3853 -169.3259 -23.0446 157.9508 102.5113 -76.4934 -140.1278 40.8676 -17.8346 162.6824 -143.0327 37.4843 99.6831 -79.7999 22.916 -157.8255 144.1996 -36.5419 -98.8683 80.3902 1.1381 -179.6443 -179.7731 -0.5555 179.4002 -0.628 0.3829 -179.6454 -1.012 179.6866 179.5493 0.2479 -179.5038 0.4046 -0.176 179.7323 -179.5637 0.4131 -0.2179 179.759 -1.5008 178.5954 177.9749 -1.9289 -10.7425 169.1667 113.6178 -66.4731 -130.7694 49.1397 119.2859 -0.8452 -120.8587 -60.6227 179.2462 59.2327 179.894 -0.0994 -0.0756 179.931 -0.0748 179.9115 179.9533 -0.0604 -0.0872 179.9265 179.9062 -0.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9663 LenP2D= 32220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.12D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00448 0.00726 0.00781 0.00909 0.00976 0.01155 0.01245 0.01387 0.01501 0.01643 0.01677 0.01825 0.01969 0.02031 0.02053 0.02070 0.02090 0.02110 0.02126 0.02241 0.03290 0.03482 0.04094 0.04421 0.04723 0.05141 0.05397 0.05750 0.05927 0.06626 0.06707 0.07006 0.07126 0.07194 0.07550 0.08285 0.09006 0.09984 0.10481 0.11490 0.14067 0.15609 0.15926 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16041 0.16081 0.16088 0.18156 0.18372 0.20259 0.22145 0.22708 0.23291 0.23444 0.24344 0.24700 0.24794 0.24994 0.25446 0.29650 0.30231 0.30336 0.31618 0.32524 0.33294 0.33566 0.33673 0.33839 0.33977 0.34135 0.34163 0.34180 0.34207 0.34219 0.34263 0.34278 0.34409 0.34896 0.35077 0.35139 0.35380 0.35531 0.35796 0.36065 0.36745 0.40723 0.41537 0.44170 0.44768 0.45090 0.45949 0.46428 0.46928 0.49181 0.51572 0.54717 RFO step: Lambda=-4.65755498D-07. 1 2 0.00090533 0.00000050 0.00000463 0.00000462 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 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.80311 2.78964 2.77861 2.64940 2.67819 1.92219 2.96365 2.98140 2.09479 2.88591 2.88780 2.09800 2.84993 2.09051 2.09529 2.66628 2.66187 2.71871 2.63217 2.69682 2.56802 2.07540 2.87172 2.12691 2.09966 2.86374 2.67383 2.05756 2.70420 2.07269 2.09082 2.11545 2.08769 2.67304 2.07037 2.09463 2.08524 2.09502 2.07174 2.00104 2.01335 1.96881 1.91021 2.19442 2.17848 1.87625 1.98838 1.86773 1.98533 1.87107 1.86829 1.95317 1.91548 1.85175 1.96197 1.89627 1.88033 1.91554 1.90894 1.89571 1.95504 1.91747 1.86979 2.03660 2.20707 2.03950 2.06691 2.36193 1.85412 2.22951 2.14452 1.90899 2.14726 2.04059 2.09532 1.98002 1.96056 1.88524 1.88877 1.90512 1.83830 2.11422 2.14748 2.02145 1.84824 2.33402 2.10092 1.90319 2.10201 2.27797 2.10428 2.09964 2.07923 1.91064 1.99505 1.91345 1.87353 1.88321 1.88455 2.03799 2.13894 2.10624 1.94275 1.94425 1.94337 1.88451 1.86142 1.88408 2.13904 2.07217 2.07194 -1.11162 1.10508 -3.11676 2.84011 -1.22638 0.83497 0.71624 -1.43281 2.83056 3.06820 0.91915 -1.10067 -2.92006 1.26102 -0.85743 1.01700 -1.08511 3.07963 0.00285 -3.13627 3.13161 -0.00751 -0.00599 3.14007 -3.13489 0.01117 3.09547 0.90470 -1.12222 0.87699 -1.31378 2.94249 -1.18479 2.90762 0.88070 -3.05300 1.07885 -0.95641 -0.89423 -3.04557 1.20237 1.16915 -0.98219 -3.01744 -0.42019 2.71699 1.74478 -1.40122 -2.45902 0.67816 -0.40100 2.74617 -2.58673 0.56044 1.60778 -1.52823 0.47595 -2.69187 2.59993 -0.56789 -1.60734 1.50802 0.00702 3.12750 -3.13060 -0.01012 -3.14006 -0.00843 -0.00289 3.12874 -0.04277 3.11762 3.11803 -0.00476 -3.11109 0.02544 0.00648 -3.14018 -3.12272 0.01681 0.00118 3.14071 0.00604 3.13877 -3.14130 -0.00857 -0.13611 3.01373 2.05190 -1.08144 -2.23922 0.91062 2.06856 -0.03582 -2.14009 -1.08145 3.09735 0.99308 3.12932 -0.00645 -0.00952 3.13789 0.00972 -3.14085 -3.12202 0.01059 -0.00324 -3.13586 3.13264 0.00003 -0.00005 0.00001 0.00001 0.00008 0.00005 0.00005 -0.00006 0.00000 0.00001 0.00005 -0.00015 0.00006 0.00004 0.00003 -0.00001 -0.00004 0.00003 -0.00008 0.00010 0.00006 0.00001 0.00003 0.00008 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00004 0.00003 0.00003 0.00002 0.00001 0.00001 0.00004 0.00001 0.00001 0.00001 0.00004 -0.00004 -0.00007 0.00001 0.00006 0.00001 0.00004 0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00009 -0.00006 -0.00003 0.00002 0.00003 -0.00004 -0.00007 0.00002 0.00005 0.00000 -0.00003 0.00002 -0.00005 -0.00002 0.00003 0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00005 -0.00002 -0.00002 0.00000 0.00007 0.00003 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0.00103 0.00016 0.00103 0.00039 0.00072 0.00030 0.00062 0.00049 0.00082 0.00017 -0.00067 0.00065 -0.00020 0.00046 0.00016 -0.00007 -0.00037 -0.00047 0.00028 -0.00071 0.00004 -0.00053 -0.00057 -0.00023 -0.00028 0.00088 0.00030 0.00016 -0.00041 -0.00006 0.00012 -0.00095 -0.00078 0.00016 -0.00001 0.00004 -0.00012 0.00009 -0.00008 -0.00087 -0.00084 -0.00082 -0.00070 -0.00067 -0.00065 -0.00089 -0.00069 -0.00012 0.00008 0.00024 -0.00004 0.00054 0.00026 -0.00014 0.00014 -0.00034 -0.00005 -0.00024 -0.00002 -0.00003 0.00011 0.00002 0.00008 0.00002 0.00012 0.00001 0.00016 -0.00046 0.00016 0.00007 0.00004 -0.00001 -0.00012 0.00007 -0.00028 0.00021 0.00003 0.00001 0.00005 0.00019 -0.00002 -0.00005 0.00003 -0.00001 -0.00005 -0.00002 0.00007 0.00011 0.00001 0.00008 0.00005 0.00001 -0.00001 0.00010 0.00001 0.00000 0.00001 0.00020 -0.00013 -0.00020 -0.00004 0.00025 0.00022 0.00014 0.00039 0.00019 -0.00086 -0.00013 -0.00004 0.00029 -0.00006 -0.00002 -0.00038 0.00020 0.00048 -0.00027 -0.00013 -0.00026 0.00017 0.00000 0.00056 -0.00039 -0.00017 0.00011 0.00006 -0.00017 -0.00028 0.00010 0.00018 0.00006 -0.00013 0.00006 -0.00019 -0.00020 0.00013 0.00034 -0.00011 0.00005 0.00004 0.00004 -0.00007 0.00002 -0.00010 0.00008 0.00019 -0.00008 -0.00011 0.00012 -0.00018 0.00005 0.00022 0.00005 0.00001 0.00001 -0.00027 -0.00004 -0.00014 -0.00005 0.00019 -0.00011 -0.00006 0.00001 0.00005 0.00020 -0.00006 0.00002 0.00001 -0.00003 0.00016 0.00068 0.00086 0.00012 0.00064 0.00082 0.00054 0.00038 0.00036 0.00073 0.00058 0.00055 -0.00011 -0.00031 -0.00030 -0.00021 -0.00041 -0.00040 -0.00131 -0.00039 -0.00077 0.00014 0.00179 0.00097 0.00127 0.00045 -0.00072 -0.00089 -0.00124 -0.00121 -0.00139 -0.00173 -0.00059 -0.00076 -0.00111 0.00053 0.00072 0.00094 0.00110 0.00129 0.00151 0.00006 0.00025 0.00047 0.00036 0.00001 0.00071 0.00036 0.00069 0.00034 0.00110 0.00205 0.00094 0.00188 0.00129 0.00224 -0.00055 -0.00062 -0.00074 -0.00081 -0.00079 -0.00086 0.00019 -0.00056 0.00051 -0.00024 0.00039 0.00010 0.00004 -0.00025 -0.00004 0.00063 0.00001 0.00068 -0.00142 -0.00049 -0.00148 -0.00056 0.00102 0.00026 0.00039 -0.00038 -0.00039 0.00000 -0.00136 -0.00097 -0.00045 -0.00081 -0.00058 -0.00095 -0.00041 -0.00077 -0.00063 -0.00056 -0.00044 -0.00026 -0.00020 -0.00007 -0.00107 -0.00076 -0.00005 0.00026 0.00016 -0.00022 0.00045 0.00006 -0.00015 0.00023 -0.00045 -0.00007 2.80286 2.78962 2.77858 2.64952 2.67822 1.92227 2.96367 2.98152 2.09479 2.88606 2.88735 2.09816 2.85000 2.09055 2.09528 2.66616 2.66195 2.71842 2.63239 2.69686 2.56803 2.07546 2.87191 2.12689 2.09961 2.86376 2.67382 2.05751 2.70418 2.07276 2.09092 2.11547 2.08777 2.67309 2.07038 2.09463 2.08533 2.09503 2.07174 2.00105 2.01356 1.96868 1.91001 2.19438 2.17873 1.87647 1.98852 1.86812 1.98552 1.87021 1.86816 1.95313 1.91577 1.85169 1.96195 1.89588 1.88053 1.91602 1.90867 1.89558 1.95479 1.91764 1.86979 2.03717 2.20668 2.03933 2.06702 2.36200 1.85395 2.22923 2.14462 1.90917 2.14732 2.04046 2.09538 1.97983 1.96036 1.88537 1.88910 1.90500 1.83834 2.11426 2.14751 2.02138 1.84826 2.33392 2.10100 1.90338 2.10193 2.27787 2.10439 2.09946 2.07928 1.91086 1.99510 1.91346 1.87353 1.88294 1.88450 2.03785 2.13890 2.10643 1.94263 1.94419 1.94338 1.88456 1.86162 1.88402 2.13906 2.07218 2.07190 -1.11146 1.10576 -3.11590 2.84023 -1.22574 0.83579 0.71678 -1.43242 2.83092 3.06892 0.91972 -1.10012 -2.92017 1.26071 -0.85772 1.01679 -1.08552 3.07923 0.00155 -3.13666 3.13084 -0.00737 -0.00420 3.14104 -3.13363 0.01161 3.09475 0.90380 -1.12345 0.87578 -1.31517 2.94076 -1.18539 2.90685 0.87960 -3.05247 1.07957 -0.95546 -0.89312 -3.04427 1.20388 1.16921 -0.98193 -3.01697 -0.41982 2.71700 1.74549 -1.40086 -2.45833 0.67850 -0.39990 2.74822 -2.58579 0.56232 1.60907 -1.52600 0.47540 -2.69249 2.59919 -0.56870 -1.60813 1.50715 0.00721 3.12694 -3.13009 -0.01036 -3.13967 -0.00833 -0.00285 3.12849 -0.04281 3.11825 3.11804 -0.00408 -3.11251 0.02495 0.00500 -3.14074 -3.12169 0.01706 0.00157 3.14032 0.00565 3.13877 3.14052 -0.00954 -0.13656 3.01292 2.05132 -1.08238 -2.23963 0.90985 2.06794 -0.03639 -2.14053 -1.08171 3.09715 0.99301 3.12825 -0.00721 -0.00957 3.13815 0.00988 -3.14108 -3.12157 0.01065 -0.00340 -3.13562 3.13219 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000029 0.003840 0.000905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.593649e-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 R39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 10 11 12 13 14 14 15 15 15 16 16 17 17 17 18 3 10 15 12 13 31 4 5 19 6 9 20 7 21 22 8 14 8 13 12 11 23 11 24 25 17 16 26 18 27 28 29 30 18 32 33 34 35 36 1.4833 1.4762 1.4704 1.402 1.4172 1.0172 1.5683 1.5777 1.1085 1.5272 1.5282 1.1102 1.5081 1.1063 1.1088 1.4109 1.4086 1.4387 1.3929 1.4271 1.3589 1.0983 1.5196 1.1255 1.1111 1.5154 1.4149 1.0888 1.431 1.0968 1.1064 1.1194 1.1048 1.4145 1.0956 1.1084 1.1035 1.1086 1.0963 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 10 12 12 13 1 1 1 4 4 5 3 3 3 6 6 9 3 3 3 7 7 21 4 4 8 5 5 8 6 6 7 4 4 11 1 1 1 11 11 24 9 9 10 2 2 8 2 2 7 6 6 18 1 1 1 28 28 29 12 12 18 11 11 11 33 33 34 14 14 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 10 15 15 13 31 31 4 5 19 5 19 19 6 9 20 9 20 20 7 21 22 21 22 22 8 14 14 8 13 13 7 12 12 11 23 23 11 24 25 24 25 25 10 17 17 8 16 16 7 26 26 18 27 27 28 29 30 29 30 30 18 32 32 33 34 35 34 35 35 16 36 36 114.6512 115.3567 112.8045 109.447 125.7309 124.8177 107.5015 113.9259 107.0132 113.7511 107.2042 107.0451 111.9084 109.749 106.0975 112.4125 108.6481 107.7349 109.7523 109.3744 108.6159 112.0158 109.8632 107.1312 116.6888 126.4558 116.8549 118.4252 135.3288 106.2333 127.7418 122.872 109.3773 123.0291 116.9171 120.053 113.4465 112.3316 108.0162 108.2184 109.1552 105.3267 121.136 123.0414 115.8208 105.8962 133.7296 120.3741 109.0449 120.4363 130.5182 120.5661 120.3004 119.1311 109.4715 114.3077 109.6327 107.3452 107.8998 107.9766 116.7681 122.5524 120.6787 111.3111 111.3972 111.3471 107.9745 106.6513 107.95 122.558 118.7268 118.7133 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 10 10 10 15 15 15 3 3 3 15 15 15 3 3 3 10 10 10 13 13 31 31 12 12 31 31 1 1 1 5 5 5 19 19 19 1 1 1 4 4 4 19 19 19 3 3 9 9 20 20 3 3 6 6 20 20 3 3 21 21 22 22 4 4 14 14 4 4 8 8 5 5 13 13 5 5 8 8 6 6 7 7 4 4 23 23 1 1 24 24 25 25 9 9 9 10 10 10 2 2 8 8 6 6 27 27 12 12 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 3 3 3 3 3 3 10 10 10 10 10 10 15 15 15 15 15 15 12 12 12 12 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 14 14 14 14 8 8 8 8 13 13 13 13 12 12 12 12 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 4 5 19 4 5 19 11 24 25 11 24 25 28 29 30 28 29 30 8 16 8 16 7 26 7 26 6 9 20 6 9 20 6 9 20 7 21 22 7 21 22 7 21 22 8 14 8 14 8 14 11 23 11 23 11 23 8 13 8 13 8 13 7 12 7 12 18 27 18 27 6 12 6 12 2 26 2 26 2 16 2 16 10 17 10 17 9 17 9 17 9 17 33 34 35 33 34 35 18 32 18 32 16 36 16 36 14 36 14 -63.691 63.3164 -178.5769 162.7262 -70.2664 47.8403 41.0377 -82.0937 162.1793 175.7948 52.6634 -63.0637 -167.3069 72.251 -49.1269 58.2698 -62.1723 176.4499 0.1634 -179.6951 179.4282 -0.4304 -0.3432 179.9127 -179.6162 0.6397 177.3575 51.8354 -64.2982 50.2478 -75.2743 168.5921 -67.8837 166.5942 50.4606 -174.924 61.8133 -54.798 -51.2354 -174.4981 68.8906 66.9876 -56.2751 -172.8864 -24.0749 155.6722 99.9688 -80.2841 -140.8914 38.8557 -22.9758 157.3439 -148.2087 32.111 92.119 -87.5612 27.2702 -154.2329 148.9652 -32.5379 -92.094 86.4029 0.4021 179.1925 -179.3699 -0.5796 -179.9122 -0.4833 -0.1655 179.2635 -2.4504 178.6265 178.6501 -0.2729 -178.2521 1.4577 0.3712 -179.9191 -178.9184 0.9631 0.0676 179.9491 0.3459 179.8384 180.0165 -0.491 -7.7985 172.6741 117.5655 -61.9619 -128.2981 52.1745 118.5199 -2.0523 -122.6181 -61.9627 177.4651 56.8993 179.2968 -0.3697 -0.5456 179.788 0.5569 -179.9577 -178.8787 0.6067 -0.1858 -179.6713 179.4873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 0 220.18459999999993 AuxInfo=1/0/N:17,15,18,14,16,9,5,13,10,11,7,6,4,12,3,8,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.3,16.3/rA:36NNCCCC3C3C3C3CC3C3C3C3CC3CC3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s1;s9s10;s2s8;s2s7;s6;s1;s12;s11;s14s16;s3;s4;s5;s5;s9;s10;s10;s13;s14;s15;s15;s15;s2;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.025667 0.000000 1.474090 4.625332 0.000000 2.474870 4.677232 1.589906 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1.6791 -20.0480 -3453.4223 -1442.9842 -618.5420 -90.0063 -95.5743 -37.9167 53.3876 -18.3679 10.0632 -828.4339 -771.1400 -335.7119 38.8748 -24.4550 -15.5273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:17,15,18,14,16,9,5,13,10,11,7,6,4,12,3,8,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.3,16.3/rA:36NNCCCC3C3C3C3CC3C3C3C3CC3CC3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s1;s9s10;s2s8;s2s7;s6;s1;s12;s11;s14s16;s3;s4;s5;s5;s9;s10;s10;s13;s14;s15;s15;s15;s2;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.094837 0.000000 1.483340 4.672608 0.000000 2.461510 4.730815 1.568294 0.000000 2.566630 3.785579 1.577687 2.634719 0.000000 3.832942 3.613594 2.564963 1.527156 3.027975 0.000000 3.862299 2.288451 2.524227 2.986106 1.508116 2.558424 0.000000 4.251674 2.257928 2.810271 2.501700 2.531759 1.410937 1.438677 0.000000 2.821355 5.534608 2.532676 1.528160 3.239904 2.539106 3.784199 3.424676 0.000000 1.476215 6.658389 2.491214 2.977724 3.105416 4.367527 4.432581 4.823688 2.508318 0.000000 2.504746 6.384334 2.865914 2.538864 3.439425 3.762253 4.395346 4.424449 1.358937 1.519649 0.000000 5.664238 1.402004 4.205337 3.848894 3.749491 2.492610 2.338547 1.427097 4.696732 6.229311 5.753008 0.000000 5.170798 1.417239 3.869735 4.336388 2.683709 3.641711 1.392887 2.265019 5.094022 5.720933 5.693883 2.301575 0.000000 5.051335 4.188855 3.886315 2.621605 4.429532 1.408603 3.782224 2.402186 3.379761 5.535303 4.724569 2.822450 4.624585 0.000000 1.470376 6.772411 2.496076 3.805069 3.182689 5.037579 4.556063 5.226152 4.281108 2.454344 3.817958 6.565420 5.684278 6.291546 0.000000 6.574933 2.590401 5.149331 4.431202 4.980888 2.908642 3.675508 2.465901 5.224908 7.118607 6.445156 1.414930 3.701019 2.495444 7.593492 0.000000 3.875119 7.468055 4.357567 3.952172 4.711362 5.008850 5.613835 5.643042 2.527635 2.571370 1.515423 6.864456 6.806954 5.804442 5.024941 7.482209 0.000000 6.282125 3.782517 4.982292 3.913864 5.214840 2.466178 4.197053 2.773810 4.647828 6.788151 5.974712 2.409500 4.633420 1.431001 7.440731 1.414513 6.984382 0.000000 2.095547 4.695481 1.108513 2.171809 2.177884 2.842565 2.789423 3.008543 3.460243 3.411754 3.903467 4.253890 3.973019 4.026126 2.634235 5.152211 5.411819 5.021769 0.000000 2.687548 5.553253 2.158164 1.110215 3.542731 2.156166 3.925393 3.329148 2.145102 3.376207 3.049936 4.568869 5.245136 2.815627 3.942457 4.943978 4.416846 4.197856 2.382982 0.000000 2.841508 4.256349 2.207005 3.573438 1.106252 4.022419 2.179223 3.417030 4.218763 3.509828 4.208400 4.487046 2.967341 5.411549 2.907715 5.792763 5.434691 6.140033 2.476952 4.340544 0.000000 2.777965 4.274186 2.198938 2.940860 1.108781 3.451900 2.154096 3.063974 2.986289 2.742919 2.913862 4.244303 3.191587 4.809203 3.518448 5.432653 3.949352 5.625916 3.086995 3.942365 1.782077 0.000000 3.917161 5.711375 3.512112 2.249664 4.066805 2.722073 4.311532 3.686549 1.098256 3.511411 2.132541 4.743985 5.500761 3.155915 5.378982 5.029754 2.753864 4.322922 4.368275 2.752331 5.114408 3.746649 0.000000 2.169934 6.639364 2.979697 3.708836 3.023161 4.916232 4.421006 5.087448 3.205204 1.125511 2.155360 6.427483 5.559148 6.177082 2.707201 7.456949 2.835783 7.313659 3.917706 4.304999 3.235535 2.410191 4.130786 0.000000 2.104361 7.750162 3.404815 3.811310 4.166030 5.284534 5.517768 5.864292 3.264943 1.111095 2.156834 7.280484 6.811133 6.355225 2.714233 8.110753 2.771238 7.675510 4.179524 3.956086 4.454732 3.829778 4.179990 1.778315 0.000000 5.705016 2.181167 4.548237 5.239708 3.181378 4.689035 2.257493 3.337982 5.928389 6.220018 6.356425 3.323135 1.088812 5.711291 5.999599 4.686016 7.406334 5.696540 4.631029 6.156372 3.123781 3.598275 6.396280 5.887292 7.288069 0.000000 5.261243 5.284358 4.324308 2.883200 5.138166 2.178573 4.715341 3.409078 3.449659 5.680611 4.782381 3.918561 5.664342 1.096822 6.557111 3.472083 5.770096 2.186076 4.474398 2.720085 6.124018 5.458942 3.106384 6.464541 6.352671 6.744550 0.000000 2.114411 7.851274 3.425764 4.528130 4.211411 5.887823 5.615701 6.219064 4.799507 2.694711 4.134476 7.588671 6.770327 7.072051 1.106413 8.561331 5.144420 8.301860 3.595738 4.506799 3.964117 4.399348 5.876835 3.004540 2.480902 7.077468 7.205864 0.000000 2.184099 6.652024 2.930931 4.380930 3.034673 5.470673 4.457641 5.395780 4.760703 2.804144 4.196593 6.666312 5.418288 6.816072 1.119449 7.830827 5.282301 7.859793 3.160657 4.742259 2.461487 3.255836 5.841193 2.585036 3.184951 5.544349 7.215917 1.793271 0.000000 2.115199 6.685892 2.681158 4.012293 3.468310 5.081068 4.624983 5.231735 4.822325 3.403991 4.617058 6.484232 5.671280 6.266542 1.104759 7.473867 5.938972 7.345795 2.339374 3.999361 3.101878 4.089653 5.895175 3.743937 3.691025 5.994002 6.550120 1.787739 1.799175 0.000000 7.091037 1.017180 5.674057 5.734619 4.735444 4.557648 3.262629 3.244902 6.518086 7.650624 7.369287 2.160066 2.165507 4.974075 7.711809 2.980601 8.405366 4.332399 5.647495 6.533746 5.109024 5.192614 6.635298 7.583970 8.746767 2.551712 6.067037 8.800900 7.538274 7.588893 0.000000 7.645077 2.974935 6.204013 5.526760 5.936379 4.003966 4.545423 3.474761 6.288534 8.188683 7.502366 2.206936 4.293853 3.484650 8.622046 1.095592 8.488260 2.186912 6.160888 6.020071 6.684962 6.379378 6.032757 8.484453 9.192669 5.156048 4.367047 9.610097 8.816302 8.466433 2.992968 0.000000 4.194239 8.457260 4.953142 4.585517 5.510247 5.787654 6.523561 6.540888 3.249431 2.875210 2.178549 7.810433 7.769164 6.526005 5.219067 8.388282 1.108432 7.786248 5.933905 4.828141 6.146895 4.826371 3.507734 3.264310 2.625599 8.362972 6.349137 5.104861 5.578511 6.152954 9.415503 9.415683 0.000000 4.677062 7.489793 4.907747 4.188742 5.226047 4.996111 5.879528 5.695220 2.661584 3.520045 2.175840 6.783601 7.013101 5.570711 5.943462 7.233734 1.103460 6.662845 5.949502 4.659360 6.077425 4.469482 2.422445 3.820131 3.800582 7.688366 5.475086 6.135959 6.229566 6.785558 8.386383 8.187263 1.789171 0.000000 4.243227 7.569646 4.737085 4.600522 4.762646 5.580905 5.718556 5.975621 3.272203 2.838246 2.179157 7.154430 6.791762 6.496055 5.204647 7.905583 1.108639 7.582066 5.827537 5.216044 5.364266 3.832013 3.550411 2.647148 3.087380 7.251041 6.602505 5.340039 5.230392 6.199559 8.465124 8.876707 1.778187 1.789060 0.000000 7.210322 4.722179 5.970311 4.797654 6.293197 3.446587 5.292701 3.869926 5.440115 7.690545 6.791720 3.405619 5.678696 2.181224 8.397476 2.166288 7.714046 1.096316 5.978994 4.928100 7.224218 6.680949 4.979763 8.275133 8.520736 6.724877 2.491893 9.213538 8.876066 8.279416 5.140794 2.500283 8.464867 7.291126 8.375418 0.000000 0.7470230 0.3100021 0.2613578 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= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9637 LenP2D= 32037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.38D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 211 211 211 211 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -728.672944474549 -728.760386315027 -0.087441840478 -728.919122700939 -0.158736385913 -728.449825948625 0.469296752315 -728.926944623698 -0.477118675074 -728.983005455837 -0.056060832139 -728.983422113412 -0.000416657574 -728.983465364963 -0.000043251551 -728.983471495519 -0.000006130556 -728.983483814240 -0.000012318722 -728.983484140527 -0.000000326287 -728.983484127325 0.000000013202 -728.983484339699 -0.000000212374 -728.983484357781 -0.000000018082 -728.983484358184 -0.000000000403 -728.983484358302 -0.000000000118 -728.983484358317 -0.000000000015 -728.983484358 17 7.262204839056e+02 -4.312001694331e+03 1.548062038224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 2818572288 MDV= 2543775909 LenX= 2543775909 LenY= 2543728812 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.82676530e-01 8.07549333e-01 5.69241960e-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 36 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002980026 -0.005419827 -0.001896111 -0.031323712 0.004667112 0.007982859 -0.006698323 -0.011516813 0.000887303 -0.003680893 0.012357279 -0.000377856 0.000071446 -0.004089752 -0.002016468 0.004027540 -0.006314588 -0.002001636 0.019062888 0.011427251 -0.000612643 0.026162804 -0.012749185 -0.010283298 -0.003567445 0.003465019 -0.002134115 -0.001746348 -0.008174827 -0.006113217 0.003658203 0.001609918 0.000634030 -0.026286792 -0.003261356 0.003405067 0.006419219 0.015042155 0.004255956 0.014708966 -0.001621146 -0.003335725 0.003519478 -0.002263641 -0.007015097 -0.007006076 -0.006882369 -0.001389400 -0.000293991 -0.000355802 -0.000850636 -0.016057659 -0.001477920 0.002699124 -0.000621309 0.002475390 -0.004264176 0.003588061 0.000535890 -0.007410225 0.004976069 0.005511882 -0.001872112 0.008158207 -0.002195168 0.005153348 -0.004911767 -0.005536918 0.001659243 0.002827633 0.009496952 0.012871483 0.008205537 0.000238340 -0.000656943 0.002113332 0.004926915 0.001436993 0.002964770 -0.005245780 -0.003332118 0.006918186 -0.001586565 0.000152532 -0.000213377 0.011385111 0.009029975 -0.004547775 0.001473108 -0.004629953 -0.005582105 0.002005987 0.001730993 -0.008041659 -0.001208628 0.000840855 0.009094643 -0.001852045 0.000141463 -0.003628720 -0.004117283 0.000980077 0.004201216 0.003596065 0.007628905 -0.003490220 -0.004344762 -0.001298476 0.031323712 0.007554070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -728.995060761046 -728.995091366820 -0.000030605773 -728.995090214858 0.000001151962 -728.995123475982 -0.000033261124 -728.995123723312 -0.000000247330 -728.995123751756 -0.000000028444 -728.995123907350 -0.000000155593 -728.995123913721 -0.000000006371 -728.995123913868 -0.000000000146 -728.995123913917 -0.000000000049 -728.995123913931 -0.000000000014 -728.995123914 11 7.252131050966e+02 -4.283627549897e+03 1.534487132773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 2818572288 MDV= 2543775909 LenX= 2543775909 LenY= 2543728812 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= 23436 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 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 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-0.16765 -0.19702 -0.02034 -0.17422 -0.23624 -0.22885 0.12132 0.18412 0.05838 -0.49305 -1.89798 0.02686 -0.02412 2.60583 1.06803 -0.16458 -0.43996 0.03970 0.93590 -0.72993 0.49113 0.86492 0.37821 -0.90174 -1.18716 -0.25714 2.65813 -1.25582 -0.29637 -0.05130 -0.00553 0.04985 -0.00941 -0.08165 0.03330 0.00674 -0.01231 -0.00577 0.04832 -0.00780 -0.07668 0.00388 0.02171 -0.07625 -0.01187 -0.10257 -0.01615 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15931 0.83095 0.82169 0.75063 0.90820 1.03711 1.08801 0.06438 0.18996 0.23072 1.15913 0.83117 0.82561 0.72460 0.98979 0.99754 1.12837 0.15456 0.18091 0.41395 1.17442 0.81403 0.72658 0.62922 0.78396 0.87495 0.90468 0.02174 0.07819 0.19113 1.17428 0.81396 0.71866 0.66555 0.86767 0.86571 0.90927 0.05109 0.05330 0.13423 1.17423 0.81410 0.71774 0.68399 0.86824 0.91334 0.90020 0.13610 0.23160 0.15704 1.17436 0.81379 0.75448 0.38741 0.90140 0.89902 0.79465 -0.16224 -0.14408 0.10007 1.17427 0.81388 0.74553 0.37829 0.90444 0.88519 0.83541 -0.15689 -0.10590 0.14045 1.17424 0.81367 0.74406 0.51445 0.90534 0.91141 0.83673 -0.01719 0.09803 0.22450 1.17443 0.81394 0.74739 0.54594 0.88812 0.87205 0.82882 0.13152 0.23849 0.17974 1.17431 0.81412 0.72941 0.66936 0.90098 0.89315 0.85028 0.19226 0.11436 0.13847 1.17442 0.81406 0.75343 0.36809 0.88863 0.84199 0.83248 -0.01834 -0.07383 0.01084 1.17431 0.81392 0.75877 0.31020 0.93857 0.83666 0.82493 -0.01338 -0.02918 0.16051 1.17433 0.81417 0.74607 0.54665 0.81609 0.91782 0.86412 0.09013 0.21496 0.26416 1.17435 0.81407 0.74522 0.56827 0.90425 0.90435 0.81595 0.09873 0.19593 0.26446 1.17428 0.81432 0.73419 0.69087 0.92232 0.83400 0.92271 0.21051 0.13139 0.20497 1.17433 0.81417 0.74408 0.54411 0.92658 0.88274 0.82015 0.15812 0.07808 0.22862 1.17421 0.81431 0.72294 0.74021 0.91753 0.91174 0.89678 0.24077 0.21621 0.18895 1.17442 0.81417 0.75320 0.51775 0.91010 0.89521 0.79312 0.02378 0.10894 0.21494 0.51765 0.24427 0.50941 0.25281 0.51381 0.27047 0.51098 0.25142 0.51543 0.24143 0.50853 0.31117 0.51217 0.26999 0.51543 0.22203 0.51627 0.24783 0.51290 0.26650 0.51054 0.30138 0.51325 0.26077 0.49520 0.20446 0.51513 0.25968 0.50787 0.27185 0.51055 0.25618 0.50794 0.27552 0.51657 0.26990 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.080953 -0.405643 -0.198886 -0.253717 -0.596578 0.481127 0.385340 -0.205239 -0.420446 -0.476704 0.408233 0.224698 -0.448510 -0.485578 -0.639560 -0.370981 -0.823657 -0.205629 0.238077 0.237776 0.215714 0.237599 0.243139 0.180296 0.217837 0.262539 0.235902 0.220601 0.188080 0.225983 0.300339 0.225189 0.220279 0.233270 0.216538 0.213526 0.00000 -2.03225532e-01 7.67751457e-01 4.93418454e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5165 1.9514 1.2541 2.3765 -90.1400 -98.7522 -108.6885 -3.1188 -1.6729 2.7193 9.0536 0.4414 -9.4949 -3.1188 -1.6729 2.7193 -81.7396 3.3015 -5.6462 -24.1340 24.0774 26.2666 -5.0897 3.1557 1.5628 -21.2615 -3540.7211 -1423.8767 -666.7259 -104.0857 -108.9977 -41.9855 50.3040 -33.3636 -0.4280 -845.5766 -797.1502 -335.0021 41.1766 -26.2783 -16.5476 0 -728.9951239 7.005E-9 5.474E-5 6.7310962,0.3281625,-7.0592587,-2.3187485,-1.2437785,2.0217208 C01 [X(C16H18N2)] -0.2032255 0.7677515 0.4934185 @ -0.000137301 0.000010316 -0.000001310 -0.000093060 0.000154453 -0.000072069 0.000184339 -0.000014790 0.000036856 0.000160445 -0.000074135 0.000110625 -0.000075808 -0.000048560 -0.000022981 0.000010044 0.000170409 0.000070717 0.000091502 -0.000058020 -0.000116303 -0.000008160 0.000010448 0.000048860 -0.000080663 0.000119540 -0.000061861 0.000091942 0.000029048 -0.000007842 -0.000057211 -0.000071018 -0.000008052 0.000013158 -0.000114214 0.000051450 -0.000024352 -0.000043919 0.000099827 -0.000030732 -0.000008836 0.000011099 0.000016730 -0.000057186 0.000052369 -0.000040670 -0.000004504 0.000002072 0.000044219 0.000029839 0.000007352 0.000029252 0.000003131 0.000008394 -0.000051374 -0.000045834 -0.000006266 -0.000024246 -0.000020632 -0.000064865 0.000015020 0.000024975 -0.000034384 0.000020816 0.000008773 -0.000017120 -0.000006733 -0.000048698 -0.000036018 0.000004820 0.000038720 -0.000010837 -0.000004607 0.000000851 0.000018326 0.000011444 -0.000026967 0.000021251 0.000022298 -0.000013684 -0.000017714 0.000042506 0.000003876 -0.000027315 -0.000001873 0.000024990 0.000007744 -0.000002792 0.000000215 -0.000034719 -0.000055766 0.000017224 -0.000038681 -0.000010627 0.000016058 0.000004644 -0.000002345 -0.000000324 -0.000012686 -0.000034993 -0.000019806 0.000024809 -0.000006910 0.000009615 0.000019264 -0.000008313 -0.000001355 -0.000004636 220.18459999999993 AuxInfo=1/0/N:17,15,18,14,16,9,5,13,10,11,7,6,4,12,3,8,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.3,16.3/rA:36NNCCCC3C3C3C3CC3C3C3C3CC3CC3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s1;s9s10;s2s8;s2s7;s6;s1;s12;s11;s14s16;s3;s4;s5;s5;s9;s10;s10;s13;s14;s15;s15;s15;s2;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000158182 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:17,15,18,14,16,9,5,13,10,11,7,6,4,12,3,8,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.3,16.3/rA:36NNCCCC3C3C3C3CC3C3C3C3CC3CC3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s1;s9s10;s2s8;s2s7;s6;s1;s12;s11;s14s16;s3;s4;s5;s5;s9;s10;s10;s13;s14;s15;s15;s15;s2;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29741.inp" -scrdir="/scratch/" chk=000158182-Freq.chk nprocshared=8 mem=21GB #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 000158182 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000061 0.010420 0.003368 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.476644e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1294.9321798826 216 504 216 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:17,15,18,14,16,9,5,13,10,11,7,6,4,12,3,8,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.3,16.3/rA:36NNCCCC3C3C3C3CC3C3C3C3CC3CC3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s1;s9s10;s2s8;s2s7;s6;s1;s12;s11;s14s16;s3;s4;s5;s5;s9;s10;s10;s13;s14;s15;s15;s15;s2;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.094837 0.000000 1.483340 4.672608 0.000000 2.461510 4.730815 1.568295 0.000000 2.566630 3.785579 1.577687 2.634719 0.000000 3.832942 3.613595 2.564963 1.527155 3.027975 0.000000 3.862299 2.288450 2.524227 2.986106 1.508116 2.558424 0.000000 4.251674 2.257928 2.810272 2.501700 2.531759 1.410937 1.438677 0.000000 2.821354 5.534608 2.532675 1.528160 3.239904 2.539106 3.784199 3.424677 0.000000 1.476216 6.658389 2.491214 2.977726 3.105416 4.367527 4.432581 4.823689 2.508318 0.000000 2.504746 6.384334 2.865913 2.538864 3.439425 3.762252 4.395346 4.424449 1.358937 1.519649 0.000000 5.664238 1.402004 4.205337 3.848894 3.749491 2.492610 2.338547 1.427097 4.696732 6.229312 5.753007 0.000000 5.170798 1.417238 3.869736 4.336388 2.683709 3.641712 1.392888 2.265019 5.094023 5.720934 5.693883 2.301575 0.000000 5.051334 4.188855 3.886315 2.621604 4.429532 1.408603 3.782224 2.402186 3.379761 5.535304 4.724569 2.822450 4.624585 0.000000 1.470377 6.772410 2.496076 3.805069 3.182689 5.037579 4.556063 5.226152 4.281107 2.454344 3.817958 6.565420 5.684279 6.291546 0.000000 6.574933 2.590402 5.149331 4.431201 4.980888 2.908643 3.675508 2.465901 5.224909 7.118608 6.445156 1.414930 3.701019 2.495444 7.593493 0.000000 3.875118 7.468054 4.357566 3.952172 4.711362 5.008850 5.613834 5.643042 2.527635 2.571370 1.515424 6.864455 6.806954 5.804441 5.024941 7.482210 0.000000 6.282125 3.782517 4.982293 3.913864 5.214840 2.466179 4.197053 2.773810 4.647829 6.788152 5.974713 2.409501 4.633420 1.431002 7.440731 1.414514 6.984382 0.000000 2.095547 4.695481 1.108513 2.171809 2.177884 2.842566 2.789423 3.008543 3.460243 3.411754 3.903467 4.253891 3.973019 4.026126 2.634235 5.152211 5.411819 5.021770 0.000000 2.687548 5.553254 2.158164 1.110215 3.542731 2.156166 3.925392 3.329149 2.145101 3.376207 3.049935 4.568869 5.245137 2.815627 3.942457 4.943978 4.416846 4.197856 2.382982 0.000000 2.841508 4.256349 2.207006 3.573438 1.106252 4.022420 2.179223 3.417030 4.218763 3.509828 4.208400 4.487046 2.967342 5.411549 2.907715 5.792763 5.434690 6.140034 2.476953 4.340544 0.000000 2.777965 4.274186 2.198938 2.940861 1.108781 3.451901 2.154097 3.063974 2.986289 2.742918 2.913862 4.244303 3.191588 4.809203 3.518448 5.432653 3.949352 5.625916 3.086995 3.942365 1.782078 0.000000 3.917160 5.711375 3.512112 2.249664 4.066805 2.722072 4.311532 3.686549 1.098257 3.511412 2.132542 4.743985 5.500761 3.155915 5.378982 5.029754 2.753864 4.322922 4.368275 2.752331 5.114408 3.746649 0.000000 2.169934 6.639364 2.979697 3.708836 3.023160 4.916232 4.421006 5.087448 3.205204 1.125511 2.155360 6.427483 5.559149 6.177082 2.707200 7.456949 2.835783 7.313659 3.917705 4.304999 3.235535 2.410191 4.130787 0.000000 2.104362 7.750162 3.404814 3.811311 4.166030 5.284534 5.517768 5.864293 3.264943 1.111095 2.156834 7.280484 6.811134 6.355225 2.714234 8.110753 2.771238 7.675511 4.179524 3.956086 4.454733 3.829778 4.179990 1.778315 0.000000 5.705017 2.181167 4.548237 5.239708 3.181379 4.689036 2.257493 3.337982 5.928389 6.220018 6.356425 3.323135 1.088812 5.711290 5.999600 4.686016 7.406335 5.696540 4.631030 6.156373 3.123781 3.598276 6.396280 5.887292 7.288070 0.000000 5.261243 5.284358 4.324308 2.883200 5.138167 2.178573 4.715342 3.409079 3.449660 5.680612 4.782382 3.918561 5.664342 1.096823 6.557111 3.472083 5.770097 2.186077 4.474399 2.720085 6.124019 5.458943 3.106384 6.464542 6.352672 6.744551 0.000000 2.114411 7.851273 3.425763 4.528130 4.211411 5.887823 5.615700 6.219064 4.799506 2.694710 4.134475 7.588671 6.770327 7.072050 1.106413 8.561331 5.144420 8.301860 3.595737 4.506799 3.964117 4.399348 5.876835 3.004539 2.480902 7.077468 7.205864 0.000000 2.184099 6.652023 2.930930 4.380930 3.034673 5.470672 4.457641 5.395780 4.760702 2.804144 4.196592 6.666312 5.418288 6.816071 1.119448 7.830827 5.282300 7.859793 3.160656 4.742259 2.461487 3.255836 5.841193 2.585036 3.184951 5.544349 7.215917 1.793270 0.000000 2.115198 6.685892 2.681158 4.012293 3.468310 5.081068 4.624983 5.231735 4.822324 3.403991 4.617057 6.484232 5.671280 6.266541 1.104758 7.473867 5.938971 7.345795 2.339374 3.999361 3.101878 4.089653 5.895175 3.743936 3.691025 5.994002 6.550121 1.787738 1.799174 0.000000 7.091038 1.017181 5.674058 5.734619 4.735444 4.557649 3.262630 3.244903 6.518086 7.650625 7.369288 2.160066 2.165507 4.974075 7.711810 2.980601 8.405366 4.332399 5.647496 6.533746 5.109025 5.192615 6.635299 7.583970 8.746768 2.551713 6.067038 8.800900 7.538274 7.588893 0.000000 7.645077 2.974936 6.204013 5.526759 5.936379 4.003967 4.545423 3.474761 6.288534 8.188683 7.502366 2.206936 4.293853 3.484650 8.622046 1.095592 8.488260 2.186912 6.160888 6.020071 6.684962 6.379378 6.032757 8.484453 9.192669 5.156048 4.367047 9.610097 8.816302 8.466433 2.992967 0.000000 4.194239 8.457260 4.953142 4.585518 5.510247 5.787654 6.523561 6.540889 3.249431 2.875210 2.178549 7.810433 7.769165 6.526005 5.219067 8.388283 1.108433 7.786249 5.933905 4.828142 6.146895 4.826371 3.507735 3.264310 2.625599 8.362972 6.349138 5.104861 5.578511 6.152953 9.415503 9.415683 0.000000 4.677061 7.489793 4.907747 4.188742 5.226046 4.996111 5.879528 5.695221 2.661584 3.520045 2.175840 6.783601 7.013101 5.570711 5.943462 7.233734 1.103460 6.662845 5.949502 4.659360 6.077425 4.469482 2.422445 3.820131 3.800581 7.688367 5.475087 6.135959 6.229566 6.785557 8.386383 8.187263 1.789171 0.000000 4.243227 7.569646 4.737085 4.600523 4.762645 5.580904 5.718555 5.975621 3.272203 2.838246 2.179157 7.154430 6.791762 6.496055 5.204647 7.905583 1.108638 7.582066 5.827537 5.216044 5.364266 3.832012 3.550411 2.647149 3.087381 7.251041 6.602505 5.340039 5.230392 6.199558 8.465124 8.876707 1.778187 1.789060 0.000000 7.210322 4.722179 5.970311 4.797653 6.293197 3.446588 5.292701 3.869926 5.440116 7.690546 6.791720 3.405619 5.678696 2.181224 8.397477 2.166288 7.714046 1.096315 5.978994 4.928100 7.224219 6.680950 4.979763 8.275134 8.520737 6.724877 2.491894 9.213538 8.876066 8.279416 5.140794 2.500283 8.464867 7.291126 8.375418 0.000000 C16H18N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:17,15,18,14,16,9,5,13,10,11,7,6,4,12,3,8,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.3,16.3/rA:36NNCCCC3C3C3C3CC3C3C3C3CC3CC3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s1;s9s10;s2s8;s2s7;s6;s1;s12;s11;s14s16;s3;s4;s5;s5;s9;s10;s10;s13;s14;s15;s15;s15;s2;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7470230 0.3100020 0.2613578 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= 10440 NPrTT= 53082 LenC2= 9637 LenP2D= 32037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.38D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -728.708326480212 -728.780940657520 -0.072614177308 -728.922753812777 -0.141813155257 -728.367732293596 0.555021519180 -728.927058542975 -0.559326249379 -728.994597174068 -0.067538631092 -728.995059041956 -0.000461867888 -728.995110487585 -0.000051445629 -728.995119627288 -0.000009139704 -728.995108978915 0.000010648374 -728.995109081120 -0.000000102206 -728.995109250668 -0.000000169548 -728.995109405626 -0.000000154958 -728.995109427927 -0.000000022300 -728.995109428416 -0.000000000489 -728.995109428509 -0.000000000093 -728.995109428513 -0.000000000004 -728.995109429 17 7.252132346531e+02 -4.283627752394e+03 1.534487228430e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905788. IVT= 161974 IEndB= 161974 NGot= 2818572288 MDV= 2543775549 LenX= 2543775549 LenY= 2543728452 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754374. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 3.93D+02 8.81D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 9.99D+01 1.86D+00. 108 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 4.02D-01 4.59D-02. 108 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 1.52D-04 9.13D-04. 68 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 1.69D-08 1.21D-05. 6 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 1.15D-12 7.91D-08. 2 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 9.73D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 508 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.385 8.852 184.398 2.344 21.178 126.451 400.312 15.302 362.251 -1.083 79.828 229.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2205.100S Sat Sep 2 04:25:40 2017 -14.03459 -13.98037 -9.92776 -9.92293 -9.92274 -9.91651 -9.90666 -9.89887 -9.89884 -9.89692 -9.89685 -9.89273 -9.89005 -9.88958 -9.88516 -9.88496 -9.88365 -9.88278 -0.88550 -0.83755 -0.76429 -0.72789 -0.72196 -0.68953 -0.66287 -0.65018 -0.62718 -0.62043 -0.59373 -0.57098 -0.54098 -0.53119 -0.52098 -0.48684 -0.46368 -0.44153 -0.43006 -0.42545 -0.41814 -0.40743 -0.39358 -0.39304 -0.37389 -0.36736 -0.36439 -0.35799 -0.35674 -0.35506 -0.34974 -0.33385 -0.32925 -0.32373 -0.31855 -0.31179 -0.30190 -0.28857 -0.28256 -0.27071 -0.26580 -0.22682 -0.19585 -0.19068 -0.16956 -0.15042 -0.03359 -0.00950 0.00565 0.03359 0.05575 0.08021 0.09270 0.10284 0.10578 0.11292 0.11722 0.11932 0.12206 0.13102 0.13931 0.14178 0.14613 0.15110 0.16134 0.16733 0.16970 0.17281 0.17621 0.18235 0.18641 0.19489 0.19829 0.20882 0.21389 0.21875 0.22469 0.22656 0.22739 0.23852 0.24462 0.25107 0.25887 0.26106 0.26539 0.27849 0.28221 0.29088 0.29713 0.29939 0.32068 0.32520 0.32717 0.33640 0.33729 0.34825 0.35772 0.36302 0.36371 0.37270 0.37456 0.38349 0.38873 0.40229 0.40521 0.40734 0.41666 0.42029 0.43264 0.43440 0.44145 0.44606 0.46108 0.47333 0.47925 0.48917 0.49655 0.50908 0.52517 0.52750 0.53748 0.54014 0.55223 0.56866 0.58966 0.59342 0.60597 0.60760 0.62778 0.63477 0.64681 0.65232 0.67571 0.68747 0.70818 0.74276 0.74849 0.77857 0.79057 0.81711 0.82769 0.83978 0.85880 0.88348 0.88858 0.90264 0.92339 0.93744 0.96870 0.97178 0.98224 0.98576 1.00383 1.02503 1.02789 1.04450 1.06876 1.07681 1.09307 1.09463 1.11023 1.12669 1.13968 1.15483 1.16442 1.19749 1.20307 1.22279 1.23539 1.26175 1.26761 1.29204 1.31823 1.34294 1.39669 1.45432 1.47808 1.48034 1.51108 1.62642 22.32961 22.45115 22.53168 22.57440 22.58672 22.60685 22.62544 22.63220 22.66169 22.68363 22.70347 22.71336 22.73235 22.76953 22.78278 22.83520 31.50253 31.57834 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.080959 -0.405653 -0.198872 -0.253693 -0.596554 0.481115 0.385324 -0.205231 -0.420452 -0.476637 0.408205 0.224715 -0.448477 -0.485585 -0.639604 -0.370998 -0.823643 -0.205628 0.238066 0.237780 0.215709 0.237585 0.243148 0.180284 0.217820 0.262522 0.235909 0.220602 0.188079 0.225988 0.300341 0.225193 0.220273 0.233273 0.216532 0.213524 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 N N C C C C C C C C C C C C C C C C -0.080959 -0.105312 0.039194 -0.015912 -0.143260 0.481115 0.385324 -0.205231 -0.177304 -0.078533 0.408205 0.224715 -0.185955 -0.249676 -0.004935 -0.145805 -0.153565 0.007897 0.00000 -1.87718743e-01 7.58768070e-01 5.13017596e-01 2.30384585e+02 8.85245583e+00 1.84397970e+02 2.34418701e+00 2.11782359e+01 1.26450996e+02 -12.8222 -4.6454 0.0001 0.0005 0.0006 10.6995 56.0987 74.4792 128.0617 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.0863 74.4041 128.0470 147.1477 154.4477 178.0171 205.9625 226.3065 233.9581 250.0723 272.8814 291.9003 317.4954 359.5691 403.5415 424.6892 438.4053 461.5165 481.7531 490.3894 491.3920 535.0684 560.9070 584.7194 603.6347 621.9866 699.0673 712.8621 735.8248 754.3623 776.6246 792.1686 809.2428 827.7389 846.9214 878.1872 885.1281 894.9027 949.9985 958.7449 972.1096 988.7715 1024.1442 1030.7178 1043.1092 1051.8116 1056.9614 1090.3350 1100.2469 1111.6026 1126.5030 1148.6164 1154.7302 1171.6527 1186.7505 1201.8504 1213.6518 1223.4506 1246.0467 1257.9913 1266.9028 1283.9009 1296.0414 1315.1548 1329.0589 1344.8026 1356.8933 1377.6421 1395.6232 1405.3791 1417.1076 1430.9674 1448.7130 1456.3943 1460.0359 1461.8864 1470.5349 1475.1239 1491.7475 1500.5162 1565.5777 1617.7609 1629.5410 1693.2062 2789.2359 2856.4510 2955.5421 2959.1560 2961.6318 2970.2854 2994.7990 3004.8153 3027.6677 3032.5552 3067.8914 3082.0346 3107.6632 3117.3345 3132.3632 3153.6606 3217.2050 3613.4491 4.0109 3.9633 2.6008 1.9570 2.5314 1.3496 3.7106 1.1844 2.9232 2.5452 3.7468 3.6327 3.1944 4.0630 3.3617 2.7323 3.0724 4.6870 4.1562 2.3205 1.6959 2.8653 5.2869 4.9933 3.3915 3.8694 2.8821 3.2130 3.9338 1.4848 1.8231 2.4187 2.2265 4.1830 2.0783 1.6056 3.5594 2.6053 1.3550 1.8166 1.7879 2.0402 2.5289 2.5152 1.8615 2.0155 1.6888 2.4750 2.2846 1.5157 2.7932 1.5173 1.4962 1.3490 1.7397 1.3792 1.3215 1.6822 1.7403 1.6953 1.6467 2.0579 2.1780 1.4353 1.3362 2.4093 1.5237 1.8884 1.2364 2.8428 3.2654 1.1759 1.5876 1.8048 1.1684 1.0479 1.0683 1.0863 1.0676 3.3944 6.8352 7.1308 8.2921 7.1370 1.0719 1.0567 1.0678 1.0529 1.0793 1.0635 1.0844 1.0728 1.0968 1.0985 1.0999 1.0978 1.0917 1.0862 1.0910 1.0983 1.0981 1.0807 0.0074 0.0129 0.0251 0.0250 0.0356 0.0252 0.0927 0.0357 0.0943 0.0938 0.1644 0.1824 0.1897 0.3095 0.3225 0.2903 0.3479 0.5882 0.5683 0.3288 0.2413 0.4833 0.9800 1.0058 0.7281 0.8820 0.8298 0.9620 1.2549 0.4978 0.6479 0.8943 0.8591 1.6886 0.8783 0.7295 1.6430 1.2293 0.7205 0.9838 0.9955 1.1752 1.5628 1.5744 1.1934 1.3138 1.1116 1.7336 1.6295 1.1035 2.0884 1.1794 1.1754 1.0910 1.4436 1.1738 1.1469 1.4836 1.5920 1.5807 1.5572 1.9987 2.1555 1.4626 1.3906 2.5671 1.6529 2.1116 1.4189 3.3081 3.8636 1.4186 1.9632 2.2555 1.4674 1.3194 1.3611 1.3927 1.3998 4.5029 9.8708 10.9956 12.9732 12.0555 4.9132 5.0798 5.4954 5.4321 5.5779 5.5281 5.7305 5.7070 5.9238 5.9523 6.0992 6.1441 6.2116 6.2193 6.3071 6.4359 6.6963 8.3140 0.4382 1.1181 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