Gaussian 09 GINC-KIMIK2020 CBGUSER 000037105 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.2391999999998 0 1 AuxInfo=1/0/N:21,14,15,11,12,19,20,22,23,18,17,13,10,16,9,8,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1/rA:37SO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;;;s1;s10;s10;s8;s11s13;s12s13;s4s7;s16;s5s8;s17;s17;s18;s9s19;s9s20;s11;s12;s14;s15;s6;s7;s8;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10931.inp" -scrdir="/scratch/" chk=000037105.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037105 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 32 16 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 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 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 1 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 19 19 20 20 21 21 21 22 23 2 3 6 10 16 18 7 28 16 29 13 18 30 22 23 11 12 14 24 15 25 14 15 26 27 17 19 20 21 22 31 23 32 33 34 35 36 37 1.4579 1.4573 1.7106 1.7456 1.2281 1.2267 1.4489 1.0273 1.3805 1.0138 1.3949 1.4015 1.0179 1.3519 1.3519 1.3949 1.3947 1.3949 1.0865 1.3949 1.0864 1.3948 1.3948 1.0811 1.0871 1.4844 1.3754 1.3754 1.5081 1.3854 1.0838 1.3856 1.083 1.0937 1.0935 1.0937 1.0851 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 7 6 6 16 13 13 18 22 1 1 11 10 10 14 10 10 15 8 8 14 11 11 13 12 12 13 4 4 7 16 16 19 5 5 8 17 17 22 17 17 23 18 18 18 33 33 34 9 9 19 9 9 20 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 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 21 21 21 22 22 22 23 23 23 3 6 10 6 10 10 7 28 28 16 29 29 18 30 30 23 11 12 12 14 24 24 15 25 25 14 15 15 13 26 26 13 27 27 7 17 17 19 20 20 8 21 21 22 31 31 23 32 32 33 34 35 34 35 35 19 36 36 20 37 37 119.3049 108.4444 108.6761 108.5656 107.9277 102.6557 116.0448 119.313 116.4802 118.7273 115.8541 125.314 128.1373 115.2524 116.6104 116.3695 120.0065 119.9952 119.9984 119.9974 121.2414 118.7604 120.0042 121.2083 118.7862 119.991 120.0065 120.0025 119.9995 115.7297 124.2706 119.998 119.2109 120.7911 124.8912 119.4754 115.6322 119.0313 119.033 121.9357 127.4279 120.8063 111.7655 116.8107 122.9346 120.2541 116.8033 124.2291 118.9425 109.735 109.8164 109.8518 108.9776 109.5469 108.893 124.0383 115.1669 120.7947 124.0425 115.1519 120.8044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 6 6 1 1 28 28 6 6 29 29 18 18 30 30 13 13 30 30 23 23 22 22 1 1 12 12 1 1 11 11 10 10 24 24 10 10 25 25 8 8 15 15 8 8 14 14 4 4 7 7 16 16 20 20 16 16 19 19 5 5 5 8 8 8 17 17 31 31 17 17 32 32 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 16 16 16 16 13 13 13 13 18 18 18 18 22 22 23 23 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 7 28 7 28 7 28 11 12 11 12 11 12 16 29 16 29 4 17 4 17 14 15 14 15 5 21 5 21 19 36 20 37 14 24 14 24 15 25 15 25 13 26 13 26 13 27 13 27 11 26 11 26 12 27 12 27 19 20 19 20 22 31 22 31 23 32 23 32 33 34 35 33 34 35 9 36 9 36 9 37 9 37 -171.8351 -24.3177 57.1463 -155.3363 -56.9467 90.5707 -155.2823 24.7064 -24.5606 155.4281 89.9976 -90.0137 117.9924 -65.5271 -30.4627 146.0178 0.0 -179.6021 -176.118 4.2799 -0.0082 -179.965 -179.9975 0.0457 0.1962 179.9992 -179.8147 -0.0117 0.007 179.9136 -0.0197 179.5746 179.9846 -0.3476 -0.0042 179.6637 -179.9846 0.4364 0.0042 -179.5749 0.0045 179.8664 -179.6716 0.1903 -0.0045 -179.9131 179.5848 -0.3239 -179.9616 0.1889 -0.0048 -179.8543 179.9616 -0.1312 0.0048 179.912 27.3688 -152.629 -153.0061 26.996 -179.9907 0.2914 0.007 -179.7109 179.9794 1.825 -0.0183 -178.1727 117.9467 -1.8225 -121.5601 -61.8712 178.3596 58.622 -0.001 -179.9026 179.7249 -0.1767 0.0254 -179.5471 178.2817 -1.2908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 222 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 12366 LenP2D= 38486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.10D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00352 0.00808 0.00844 0.01370 0.01605 0.01704 0.01707 0.01728 0.01796 0.01984 0.02057 0.02092 0.02155 0.02161 0.02166 0.02176 0.02205 0.02218 0.02284 0.02294 0.02323 0.02346 0.02388 0.02423 0.02442 0.03216 0.03898 0.04213 0.04700 0.06555 0.06818 0.07457 0.08441 0.09716 0.10509 0.11294 0.14621 0.15557 0.15723 0.15954 0.15994 0.15996 0.16001 0.16022 0.16061 0.16088 0.16165 0.16229 0.16389 0.16618 0.20303 0.21724 0.22033 0.22188 0.22944 0.23108 0.23614 0.23791 0.24179 0.24860 0.24945 0.25392 0.25773 0.26744 0.27731 0.28728 0.31959 0.34180 0.34400 0.34428 0.34977 0.35172 0.35272 0.35304 0.35388 0.35480 0.35541 0.35612 0.35723 0.38465 0.39291 0.42544 0.42810 0.43405 0.43885 0.44023 0.44823 0.45483 0.46085 0.46258 0.46582 0.47107 0.47147 0.47825 0.49656 0.50426 0.51513 0.53895 0.54202 0.58431 0.61309 0.88586 0.90741 0.92540 RFO step: Lambda=-1.48490781D-06. 1 2 3 0.00207594 0.00000347 0.00000000 0.00000251 0.00000085 0.00000085 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 3.08883 3.12604 4.32357 3.56616 2.39178 2.38844 2.57906 1.99279 2.69298 1.93350 2.68249 2.65092 1.93209 2.58584 2.58260 2.65468 2.65684 2.66489 2.07164 2.65673 2.06852 2.69162 2.69121 2.06156 2.07311 2.81759 2.67757 2.68126 2.88319 2.66733 2.06740 2.67037 2.06983 2.08641 2.08444 2.08562 2.06975 2.06975 2.09098 1.96985 1.86284 1.67161 1.89467 1.97223 1.73299 1.67334 1.83913 2.15416 2.01255 2.09648 2.24503 2.01345 2.02471 2.04528 2.08810 2.04460 2.15048 2.07167 2.11856 2.09296 2.05702 2.09874 2.12734 2.14403 2.04445 2.09470 2.08732 2.11090 2.08497 2.10513 2.08226 2.09579 2.07414 2.18554 2.02255 2.08827 2.11991 2.07405 2.15381 2.12901 2.00034 2.06854 2.09931 2.11533 2.06440 2.11247 2.10358 1.90036 1.89920 1.99445 1.86847 1.89709 1.90027 2.15532 2.01983 2.10803 2.15824 2.01988 2.10499 2.14523 -2.27616 -0.05024 1.81155 -2.02213 -0.16034 -3.09023 0.05370 -0.81395 2.32998 1.01762 -2.12164 1.40907 -1.51864 -0.31489 3.04059 0.22143 -2.96449 3.13933 -0.04659 -0.00250 3.13702 3.13545 -0.00822 -0.00768 3.12765 3.13758 -0.01028 0.01199 -3.12793 -0.01845 3.11002 3.13399 -0.00961 -0.01009 3.12950 -3.13124 -0.00325 0.01278 3.14077 0.00228 -3.14115 -3.13733 0.00242 -0.00777 3.13292 -3.13552 0.00517 -3.14148 0.00193 0.00224 -3.13754 -3.13899 0.00351 0.00059 -3.14009 0.62130 -2.47276 -2.47276 0.71637 -3.12871 0.01235 -0.03339 3.10766 3.12194 0.05942 0.02750 -3.03502 1.08855 -0.94233 -3.07011 -2.04688 2.20543 0.07765 0.01387 -3.12949 -3.12718 0.01265 -0.00126 -3.12912 3.06167 -0.06619 0.00000 0.00026 0.00027 0.00006 -0.00006 -0.00012 0.00003 0.00010 -0.00008 -0.00001 -0.00001 0.00005 0.00005 0.00001 0.00004 -0.00005 0.00008 0.00009 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00003 0.00002 -0.00003 0.00001 0.00008 0.00008 0.00000 0.00006 0.00001 -0.00004 0.00002 0.00007 0.00002 0.00003 0.00002 0.00002 -0.00013 -0.00014 -0.00007 0.00034 -0.00011 0.00009 0.00001 -0.00009 0.00005 0.00005 0.00007 0.00000 -0.00007 -0.00001 0.00005 0.00000 -0.00005 0.00005 -0.00004 -0.00001 0.00001 -0.00004 0.00003 0.00005 -0.00001 -0.00004 -0.00001 -0.00003 0.00004 0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00023 -0.00022 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00005 0.00004 -0.00019 0.00005 0.00004 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00004 0.00007 0.00009 0.00009 0.00010 -0.00002 -0.00001 -0.00007 -0.00006 0.00004 0.00002 -0.00003 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00004 0.00002 0.00002 -0.00009 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00008 0.00003 0.00092 -0.00040 -0.00010 0.00001 -0.00038 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-0.00097 -0.00119 -0.00067 -0.00059 -0.00051 -0.00043 0.00100 0.00221 0.00084 0.00205 -0.00002 0.00003 -0.00003 0.00037 0.00069 0.00079 -0.00007 0.00004 -0.00073 -0.00090 0.00001 -0.00016 0.00022 -0.00016 0.00012 -0.00027 -0.00010 -0.00002 0.00007 0.00015 -0.00023 0.00014 -0.00032 0.00006 0.00018 0.00009 0.00026 0.00017 -0.00014 -0.00035 0.00010 -0.00011 -0.00005 0.00002 0.00015 0.00022 0.00002 -0.00017 -0.00019 -0.00038 -0.00224 -0.00353 -0.00258 -0.00343 -0.00472 -0.00377 -0.00005 -0.00010 -0.00011 -0.00017 0.00013 -0.00029 0.00031 -0.00011 3.08902 3.12639 4.32786 3.56578 2.39163 2.38843 2.57828 1.99275 2.69361 1.93355 2.68235 2.65102 1.93217 2.58583 2.58260 2.65463 2.65701 2.66487 2.07162 2.65662 2.06851 2.69162 2.69128 2.06156 2.07314 2.81748 2.67757 2.68135 2.88321 2.66734 2.06741 2.67035 2.06983 2.08620 2.08452 2.08575 2.06974 2.06976 2.09084 1.97025 1.86257 1.67041 1.89411 1.97414 1.73211 1.67293 1.83932 2.15440 2.01270 2.09593 2.24508 2.01345 2.02465 2.04525 2.08829 2.04458 2.15030 2.07184 2.11845 2.09290 2.05705 2.09858 2.12747 2.14408 2.04448 2.09463 2.08728 2.11096 2.08495 2.10521 2.08224 2.09573 2.07402 2.18579 2.02241 2.08839 2.11982 2.07402 2.15381 2.12971 1.99966 2.06857 2.09941 2.11521 2.06437 2.11237 2.10372 1.90079 1.89947 1.99312 1.86923 1.89728 1.90009 2.15533 2.01986 2.10799 2.15829 2.01989 2.10493 2.14530 -2.27612 -0.04947 1.81230 -2.02068 -0.15891 -3.08917 0.05547 -0.81363 2.33101 1.01711 -2.12144 1.40903 -1.51778 -0.31427 3.04211 0.22132 -2.96482 3.13836 -0.04778 -0.00317 3.13643 3.13494 -0.00864 -0.00668 3.12987 3.13841 -0.00822 0.01197 -3.12789 -0.01847 3.11039 3.13468 -0.00882 -0.01016 3.12953 -3.13197 -0.00415 0.01279 3.14061 0.00250 -3.14132 -3.13721 0.00215 -0.00788 3.13290 -3.13545 0.00532 3.14147 0.00207 0.00193 -3.13747 -3.13881 0.00360 0.00085 -3.13992 0.62116 -2.47312 -2.47265 0.71626 -3.12876 0.01236 -0.03324 3.10788 3.12196 0.05925 0.02731 -3.03540 1.08631 -0.94586 -3.07269 -2.05031 2.20070 0.07387 0.01382 -3.12958 -3.12730 0.01248 -0.00113 -3.12941 3.06198 -0.06629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000338 0.000061 0.009261 0.002076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.099972e-06 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 1 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 19 19 20 20 21 21 21 22 23 2 3 6 10 16 18 7 28 16 29 13 18 30 22 23 11 12 14 24 15 25 14 15 26 27 17 19 20 21 22 31 23 32 33 34 35 36 37 1.6345 1.6542 2.2879 1.8871 1.2657 1.2639 1.3648 1.0545 1.4251 1.0232 1.4195 1.4028 1.0224 1.3684 1.3667 1.4048 1.4059 1.4102 1.0963 1.4059 1.0946 1.4243 1.4241 1.0909 1.097 1.491 1.4169 1.4189 1.5257 1.4115 1.094 1.4131 1.0953 1.1041 1.103 1.1037 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 2 2 2 3 3 6 1 1 7 6 6 16 13 13 18 22 1 1 11 10 10 14 10 10 15 8 8 14 11 11 13 12 12 13 4 4 7 16 16 19 5 5 8 17 17 22 17 17 23 18 18 18 33 33 34 9 9 19 9 9 20 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 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 21 21 21 22 22 22 23 23 23 3 6 10 6 10 10 7 28 28 16 29 29 18 30 30 23 11 12 12 14 24 24 15 25 25 14 15 15 13 26 26 13 27 27 7 17 17 19 20 20 8 21 21 22 31 31 23 32 32 33 34 35 34 35 35 19 36 36 20 37 37 119.8045 112.8641 106.7327 95.7763 108.5564 113.0006 99.2932 95.8753 105.3745 123.4243 115.3106 120.1195 128.6306 115.362 116.0072 117.1859 119.6392 117.1472 123.2134 118.6977 121.3845 119.9177 117.8585 120.249 121.8877 122.8438 117.1385 120.0176 119.5943 120.9458 119.4598 120.6151 119.3049 120.0799 118.8397 125.2225 115.8835 119.6492 121.4619 118.8342 123.4044 121.9835 114.6112 118.5187 120.2818 121.1995 118.2812 121.0358 120.526 108.8825 108.8164 114.2737 107.0552 108.6951 108.8775 123.4909 115.7279 120.781 123.6581 115.7305 120.6071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 3 3 6 6 1 1 28 28 6 6 29 29 18 18 30 30 13 13 30 30 23 23 22 22 1 1 12 12 1 1 11 11 10 10 24 24 10 10 25 25 8 8 15 15 8 8 14 14 4 4 7 7 16 16 20 20 16 16 19 19 5 5 5 8 8 8 17 17 31 31 17 17 32 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 16 16 16 16 13 13 13 13 18 18 18 18 22 22 23 23 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 7 28 7 28 7 28 11 12 11 12 11 12 16 29 16 29 4 17 4 17 14 15 14 15 5 21 5 21 19 36 20 37 14 24 14 24 15 25 15 25 13 26 13 26 13 27 13 27 11 26 11 26 12 27 12 27 19 20 19 20 22 31 22 31 23 32 23 32 33 34 35 33 34 35 9 36 9 36 9 37 9 122.9127 -130.4143 -2.8786 103.7944 -115.8597 -9.1867 -177.0571 3.0767 -46.6359 133.4979 58.3054 -121.5608 80.7337 -87.0114 -18.0421 174.2127 12.6873 -169.8527 179.8704 -2.6696 -0.1432 179.7381 179.648 -0.4708 -0.44 179.2012 179.7699 -0.5889 0.6868 -179.2169 -1.057 178.1911 179.5644 -0.5508 -0.5779 179.3069 -179.4067 -0.1863 0.7323 179.9526 0.1306 -179.9749 -179.756 0.1385 -0.4453 179.5029 -179.6521 0.2961 180.0065 0.1104 0.1286 -179.7675 -179.851 0.2012 0.0338 -179.914 35.5979 -141.6789 -141.6784 41.0448 -179.2618 0.7075 -1.9134 178.0559 178.8738 3.4046 1.5754 -173.8938 62.3695 -53.9914 -175.9042 -117.2774 126.3617 4.4489 0.7946 -179.3063 -179.1743 0.7247 -0.0723 -179.2853 175.4209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 320.2391999999998 AuxInfo=1/0/N:21,14,15,11,12,19,20,22,23,18,17,13,10,16,9,8,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1/rA:37SO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;;;s1;s10;s10;s8;s11s13;s12s13;s4s7;s16;s5s8;s17;s17;s18;s9s19;s9s20;s11;s12;s14;s15;s6;s7;s8;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.457898 0.000000 1.457327 2.515770 0.000000 4.050585 4.836603 5.000102 0.000000 6.882208 7.828743 7.037669 6.843669 0.000000 1.710582 2.574799 2.576297 2.791791 7.427953 0.000000 2.683591 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5.500802 4.644522 3.746060 2.293949 7.286076 9.468558 0.000000 6.111124 7.625724 5.262583 2.792874 8.559146 5.046637 3.985735 9.304949 3.432853 6.638552 5.927138 8.037488 8.227134 6.855514 8.735791 2.728863 2.183536 9.437054 1.094023 3.438360 10.916746 2.188390 3.865573 4.846162 8.673973 6.695026 9.827369 4.823099 4.417668 10.224044 0.000000 3.883584 4.817085 2.517950 3.915748 9.390332 3.902474 2.792589 9.149413 3.429256 5.308560 5.476580 6.502196 7.796662 6.813520 7.652821 2.782571 2.194393 9.822522 3.442458 1.095307 11.317484 3.867816 2.183772 4.815857 6.676190 7.250461 8.599115 4.507393 2.342402 9.813534 4.358126 0.000000 9.052267 9.759440 9.499616 9.302625 2.777953 10.251578 10.787555 3.166444 13.146617 7.187704 6.477932 6.815028 4.473776 5.089955 5.510565 10.271918 11.168703 2.153396 11.566957 11.807481 1.104080 12.561707 12.769614 7.131868 7.676543 4.710473 5.492444 9.509242 11.637980 3.265092 11.248626 11.645861 0.000000 9.112955 9.851159 9.758073 9.111115 2.725918 9.986957 10.640341 3.221073 13.416445 7.245237 6.513462 6.888207 4.528857 5.119020 5.587105 10.180737 11.223826 2.151770 11.588187 12.019962 1.103040 12.700668 13.075291 7.152542 7.760365 4.711796 5.583462 9.145636 11.558390 3.346643 11.142996 11.899473 1.774841 0.000000 8.640030 9.123707 9.379008 9.357201 3.365968 9.839647 10.578881 2.579241 13.580202 6.760809 6.328156 6.108070 3.989756 4.994140 4.711925 10.287891 11.352648 2.220438 11.911253 11.977045 1.103661 13.018079 13.072142 7.164786 6.833767 4.931634 4.426314 9.126928 11.416922 2.191086 11.612191 11.699014 1.793938 1.795138 0.000000 7.866847 9.263194 6.638386 5.114249 10.473635 7.065308 5.794370 11.309668 2.091225 8.584538 7.937765 9.983429 10.243166 8.871970 10.732167 4.694772 3.434061 11.397230 2.184999 3.870032 12.854302 1.095263 3.307911 6.864309 10.556817 8.679993 11.819086 7.072716 5.853114 12.233033 2.538759 4.961681 13.034616 13.150298 13.588898 0.000000 6.364906 7.228175 4.860367 5.772271 11.146524 6.319332 5.067313 11.196427 2.089745 7.648681 7.626250 8.850101 9.922626 8.848362 9.913368 4.716438 3.433787 11.715887 3.866390 2.184602 13.193820 3.308107 1.095266 6.848493 9.059420 9.106561 10.868168 6.859152 4.543956 11.915191 4.959574 2.527859 13.379110 13.780991 13.670864 4.174004 0.000000 0.3954794 0.1044219 0.0890051 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= 253 253 253 254 254 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 11496 LenP2D= 35311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.91D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 252 253 253 253 253 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1457.46050701106 -1456.93728080469 0.523226206373 -1457.91929259096 -0.982011786264 -1457.96543047976 -0.046137888800 -1458.16397071955 -0.198540239798 -1458.18846853306 -0.024497813502 -1458.19173119382 -0.003262660760 -1458.19233578816 -0.000604594340 -1458.19241819494 -0.000082406787 -1458.19242895518 -0.000010760231 -1458.19241478473 0.000014170442 -1458.19241476663 0.000000018108 -1458.19241521856 -0.000000451932 -1458.19241543200 -0.000000213445 -1458.19241547997 -0.000000047970 -1458.19241548430 -0.000000004330 -1458.19241548446 -0.000000000160 -1458.19241548449 -0.000000000027 -1458.19241548450 -0.000000000012 -1458.19241548 19 1.454726470335e+03 -7.549439655965e+03 2.572079499776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12936268e+00 1.34588763e+00 1.51260468e+00 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 16 8 8 8 8 7 7 7 7 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 -0.002594637 0.086079077 0.051681761 -0.050578475 -0.135283756 0.082118901 0.038204503 -0.000300560 -0.161493259 -0.017357568 -0.019739701 0.052790054 0.028542301 0.001785754 -0.041943518 0.060257627 0.027241078 0.005711390 -0.019227699 -0.036977716 0.017318742 -0.002851524 0.001330025 0.002869132 0.004501651 0.009231980 -0.005149585 -0.025844874 0.033309425 0.006354648 0.002979797 0.001777679 -0.002859468 -0.003237960 -0.004475353 0.010418745 -0.004043683 0.013927621 -0.006972200 0.017272096 -0.004442320 -0.019859398 -0.000372461 -0.010199738 0.008834964 0.008853863 0.018835837 -0.030549081 -0.012482624 -0.040694574 0.002080396 -0.025280744 0.001105018 0.034730413 0.008833442 0.009178504 0.017064303 -0.000213062 0.008299876 -0.020967014 -0.003243144 0.003312102 0.002660053 0.010954027 0.018138746 0.005704916 0.002790922 0.014937068 -0.018833826 0.002014021 -0.003149119 -0.005503152 0.000905592 -0.006284955 0.001624383 -0.006587083 0.009121308 0.001287120 -0.003798759 0.000410680 0.005051714 0.000857082 0.003045795 -0.000875902 0.007069191 -0.003757442 -0.003498723 -0.003360729 0.002559247 0.002749847 -0.002269198 -0.004537944 0.004973525 -0.004547637 -0.004641888 -0.003546907 -0.008221894 -0.001045956 0.002730727 0.000169612 0.002124812 -0.002206962 -0.001181350 0.003084312 0.008108665 0.003806877 0.004536594 0.004933032 -0.000717497 0.002158484 -0.007538436 0.161493259 0.028292683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1458.29155285240 -1458.29290774080 -0.001354888398 -1458.29279785411 0.000109886689 -1458.29290572085 -0.000107866737 -1458.29291282316 -0.000007102315 -1458.29293578776 -0.000022964596 -1458.29293572038 0.000000067377 -1458.29293504808 0.000000672298 -1458.29293626032 -0.000001212233 -1458.29293641249 -0.000000152178 -1458.29293641914 -0.000000006650 -1458.29293641922 -0.000000000077 -1458.29293641966 -0.000000000443 -1458.29293641970 -0.000000000033 -1458.29293642 14 1.452353486147e+03 -7.317328593730e+03 2.458498437522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -88.265466 -18.786850 -18.772957 -18.769081 -18.758963 -14.105960 -14.078498 -14.068927 -14.019348 -10.046424 -10.031135 -9.986188 -9.963442 -9.960900 -9.955951 -9.955682 -9.942586 -9.940899 -9.940826 -9.940406 -9.939146 -9.928104 -9.923388 -7.858950 -5.879661 -5.877601 -5.873749 -1.010405 -0.974283 -0.961059 -0.944070 -0.889072 -0.883868 -0.874986 -0.808628 -0.783462 -0.738721 -0.729066 -0.713485 -0.710610 -0.688355 -0.637230 -0.623015 -0.598296 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S 0.74111 1.22725 0.97915 1.00438 1.14749 0.64328 1.79652 1.79459 1.79911 0.20972 0.20887 0.20977 0.68761 0.67602 0.71448 0.47198 0.29342 0.53170 1.13288 0.85889 0.98287 1.01590 1.19026 0.88162 1.17998 0.47876 0.32572 0.48662 1.13285 0.85896 0.97540 1.02178 1.09397 1.11865 1.04086 0.43282 0.45799 0.41631 1.13253 0.85914 0.97387 0.87511 1.07719 1.22317 1.06985 0.31307 0.38792 0.34040 1.13252 0.85919 0.97413 0.86284 1.17708 1.17284 1.02810 0.31617 0.34107 0.38011 1.16025 0.82988 0.91929 0.91323 0.80640 1.11140 0.84893 0.13141 0.33077 0.23054 1.15929 0.83099 0.84517 0.70858 0.99276 0.98302 1.08692 0.20122 0.18354 0.35591 1.15917 0.83109 0.82676 0.74256 0.97604 0.98953 1.14950 0.17877 0.13252 0.46821 1.15983 0.83028 0.89811 0.74618 1.00065 0.92198 0.97866 0.27785 0.05441 0.12852 1.17444 0.81391 0.74638 0.62732 0.82024 0.89935 0.85342 -0.02844 -0.00953 0.25206 1.17439 0.81396 0.75512 0.57070 0.96518 0.89981 0.74766 0.13880 -0.05953 0.19911 1.17439 0.81405 0.75556 0.54249 0.89396 0.96334 0.75634 -0.07633 0.18118 0.20946 1.17442 0.81410 0.76948 0.30825 0.85507 0.91104 0.79552 -0.15333 -0.15888 0.18118 1.17436 0.81405 0.75317 0.56294 0.88338 0.96696 0.77146 0.00052 0.18297 0.22618 1.17434 0.81410 0.74755 0.55927 0.93144 0.89665 0.79909 0.19740 0.05840 0.25037 1.17456 0.81389 0.79676 0.25543 0.84574 0.82775 0.79970 0.13268 0.03411 0.13376 1.17436 0.81399 0.76060 0.40436 0.83645 0.89013 0.88169 0.05244 -0.05719 -0.08864 1.17459 0.81417 0.79622 0.24170 0.91330 0.82178 0.73022 0.03325 0.08945 0.15531 1.17439 0.81401 0.75590 0.56035 0.84266 0.86620 0.90291 0.09524 0.08610 0.20249 1.17439 0.81400 0.75547 0.56698 0.85204 0.88845 0.87365 0.12473 0.22918 0.02597 1.17418 0.81432 0.72642 0.72006 0.86013 0.93648 0.94368 0.13897 0.21918 0.24485 1.17444 0.81418 0.77048 0.49424 0.85172 0.89315 0.83368 0.19005 0.16695 0.12884 1.17444 0.81415 0.76926 0.50703 0.82821 0.83598 0.91398 0.17912 0.13066 0.18179 0.50445 0.19447 0.50499 0.19923 0.50221 0.17584 0.51362 0.25325 0.48873 0.20788 0.48775 0.15076 0.49614 0.19516 0.50952 0.22661 0.50662 0.21125 0.50253 0.23421 0.50285 0.23292 0.51083 0.27386 0.51498 0.23527 0.51481 0.23472 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 37 S O O O O N N N N 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 0.863547 -0.533499 -0.549598 -0.252251 -0.244074 -0.282105 -0.347411 -0.454149 0.003519 -0.149154 -0.205178 -0.214437 0.503151 -0.335999 -0.428602 0.185627 0.331796 0.230016 -0.300253 -0.304853 -0.778274 -0.317728 -0.334607 0.301076 0.295782 0.321942 0.233137 0.303390 0.361490 0.308694 0.263869 0.282130 0.263261 0.264226 0.215305 0.249748 0.250467 0.00000 -1.91227538e+00 8.40871053e-02 9.12049405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8605 0.2137 2.3182 5.3893 -92.7273 -161.2593 -148.3587 -2.0054 3.9386 -0.3404 41.3878 -27.1442 -14.2436 -2.0054 3.9386 -0.3404 -431.6797 26.0569 -2.5399 11.4449 -24.6079 76.4703 -24.6249 -12.3725 2.1506 35.7678 -10374.2470 -3162.0740 -965.8318 -198.4228 1039.6950 515.3233 -194.5783 874.2801 -109.9838 -2247.1078 -2230.2516 -689.1440 198.3843 364.0624 30.9246 0 -1458.2929364 9.986E-9 8.437E-5 30.7708316,-20.1810623,-10.5897692,-1.4910025,2.9282763,-0.2531016 C01 [X(C14H14N4O4S1)] -1.9122754 0.0840871 0.9120494 @ -0.000302992 -0.000265812 0.000233222 -0.000040142 0.000026819 -0.000050665 0.000174195 0.000130020 -0.000142692 0.000028992 -0.000042603 -0.000038873 -0.000014344 -0.000149854 -0.000020727 0.000257832 0.000038794 0.000083939 0.000057276 0.000060098 -0.000122222 0.000059544 -0.000054575 0.000011469 0.000019767 0.000010515 -0.000005070 0.000090999 0.000125031 -0.000187635 0.000004648 -0.000104706 0.000043769 -0.000147624 -0.000024316 0.000051657 -0.000059734 0.000043778 0.000075516 -0.000087558 0.000054595 -0.000027038 0.000086360 -0.000004661 -0.000005079 -0.000116975 -0.000021192 0.000074650 0.000031032 0.000026795 0.000032561 0.000126192 0.000247326 -0.000046069 -0.000085835 -0.000085047 -0.000007160 -0.000013926 -0.000033332 0.000020555 -0.000104242 0.000211098 -0.000007132 0.000056422 0.000031333 -0.000031245 0.000001784 0.000015587 -0.000036810 -0.000007739 -0.000006221 -0.000041163 0.000032777 -0.000008440 -0.000011166 0.000032170 0.000002605 0.000000012 -0.000023569 -0.000009430 0.000008058 -0.000028152 0.000024051 0.000150989 -0.000000926 0.000000843 0.000016797 -0.000064617 0.000006999 -0.000027780 0.000021538 0.000007724 -0.000003071 -0.000011292 -0.000013376 0.000012582 -0.000006750 -0.000060649 -0.000004790 -0.000017221 -0.000049670 0.000044788 0.000037931 -0.000120162 -0.000016153 0.000005762 0.000021687 -0.000007535 0.000008417 -0.000031651 -0.000020490 320.2391999999998 AuxInfo=1/0/N:21,14,15,11,12,18,13,10,8,5,2,3,1;19,20,22,23,17,16,6,9,7,4/E:(2,3)(4,5)(11,12);(1,2)(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:37S3O1O1O1O1N2NNN2C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;s6;;;s1;s10;s10;s8;s11s13;s12s13;s4s7;s16;s5s8;s17;s17;s18;s9s19;s9s20;s11;s12;s14;s15;s6;s7;s8;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000037105 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H14N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.2391999999998 0 1 AuxInfo=1/0/N:21,14,15,11,12,18,13,10,8,5,2,3,1;19,20,22,23,17,16,6,9,7,4/E:(2,3)(4,5)(11,12);(1,2)(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:37S3O1O1O1O1N2NNN2C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;s6;;;s1;s10;s10;s8;s11s13;s12s13;s4s7;s16;s5s8;s17;s17;s18;s9s19;s9s20;s11;s12;s14;s15;s6;s7;s8;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12602.inp" -scrdir="/scratch/" chk=000037105-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 000037105 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 32 16 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 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 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| 0.000395 0.000105 0.071574 0.026568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.501090e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1948.1837348110 266 620 266 87 87 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 37 37 37 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 0 320.2391999999998 AuxInfo=1/0/N:21,14,15,11,12,18,13,10,8,5,2,3,1;19,20,22,23,17,16,6,9,7,4/E:(2,3)(4,5)(11,12);(1,2)(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:37S3O1O1O1O1N2NNN2C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;s6;;;s1;s10;s10;s8;s11s13;s12s13;s4s7;s16;s5s8;s17;s17;s18;s9s19;s9s20;s11;s12;s14;s15;s6;s7;s8;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634539 0.000000 1.654231 2.845366 0.000000 3.695017 5.273670 3.407037 0.000000 7.062786 8.091158 7.427381 6.659143 0.000000 2.287935 3.288233 2.955159 2.798549 7.910215 0.000000 2.847060 4.020941 2.692513 2.317926 8.343040 1.364778 0.000000 6.092525 6.710564 6.822408 6.922451 2.348953 7.326615 8.029301 0.000000 6.955958 8.145727 5.537627 5.156749 10.720054 6.481850 5.137623 11.171460 0.000000 1.887132 2.830041 2.878308 3.996749 5.290912 3.488561 4.172189 4.206311 7.973839 0.000000 2.856009 4.132309 3.313929 3.393787 4.253275 3.912248 4.350834 3.769169 7.615940 1.404796 0.000000 2.821191 3.016583 4.007349 5.361963 5.384811 4.524710 5.391052 3.726546 9.314572 1.405939 2.472615 0.000000 4.675112 5.363106 5.439785 5.730415 2.985337 5.968383 6.666247 1.419512 9.980998 2.788195 2.449764 2.458437 0.000000 4.167690 5.248045 4.659177 4.470692 2.895654 5.208118 5.705351 2.497376 8.726185 2.421707 1.410201 2.852745 1.424342 0.000000 4.133814 4.415349 5.164944 6.091539 4.386438 5.674542 6.524721 2.426397 10.233032 2.408409 2.833231 1.405881 1.424129 2.467067 0.000000 3.463292 4.925900 2.876642 1.265677 7.713671 2.456839 1.425063 7.778041 4.335735 4.330694 4.061053 5.698273 6.491541 5.316042 6.641921 0.000000 4.496581 5.864387 3.420686 2.449867 8.635907 3.755137 2.471642 8.862765 2.845005 5.472880 5.158184 6.849402 7.602188 6.373416 7.796255 1.491005 0.000000 7.097948 7.899855 7.654425 7.301869 1.263907 8.147214 8.733082 1.402808 11.478225 5.230322 4.475756 4.990141 2.543464 3.069430 3.775848 8.282959 9.290932 0.000000 5.788360 7.225980 4.729056 3.008727 8.955157 4.908150 3.681868 9.522783 2.448735 6.537891 5.981903 7.940725 8.366893 7.035251 8.752512 2.514140 1.416908 9.762874 0.000000 4.587178 5.710763 3.234243 3.642529 9.429900 4.268884 2.985184 9.454763 2.450569 5.826427 5.749425 7.118648 8.147802 7.028219 8.176837 2.538618 1.418861 9.992378 2.441297 0.000000 8.502476 9.175385 9.109528 8.814602 2.442966 9.593957 10.231299 2.465433 12.966068 6.618040 5.968675 6.188072 3.844727 4.572222 4.853494 9.805769 10.814078 1.525716 11.265187 11.503978 0.000000 6.864094 8.218992 5.606239 4.387503 10.018863 6.138567 4.836467 10.657304 1.368370 7.691935 7.157817 9.082544 9.520363 8.189500 9.906782 3.798808 2.430983 10.859781 1.411492 2.775414 12.345580 0.000000 5.931953 6.985999 4.475210 4.824187 10.423241 5.664635 4.354612 10.595965 1.366655 7.122186 6.970564 8.403698 9.333906 8.180584 9.422261 3.814199 2.431035 11.053949 2.771938 1.413097 12.550635 2.334307 0.000000 2.993043 4.514146 3.029805 2.428597 4.693068 3.605992 3.744629 4.666483 6.648961 2.186154 1.096263 3.464169 3.445007 2.175445 3.929459 3.173254 4.201656 5.161499 4.926509 4.923319 6.684868 6.113189 6.107926 0.000000 2.912347 2.486786 4.236069 6.012838 6.430172 4.688824 5.631238 4.615923 9.724364 2.173793 3.454539 1.094614 3.461919 3.946981 2.191014 6.169550 7.295262 5.945036 8.491720 7.417337 7.040201 9.601107 8.707013 4.354622 0.000000 5.037827 6.244230 5.322424 4.593398 2.175172 5.841033 6.195259 2.741517 8.760008 3.420482 2.181970 3.943541 2.178828 1.090928 3.451382 5.581380 6.539626 2.774034 6.991821 7.313360 4.288578 8.111374 8.374602 2.517995 5.037869 0.000000 4.986658 4.975443 6.088327 7.164819 4.897560 6.562911 7.486848 2.640209 11.274393 3.405498 3.930273 2.165595 2.190378 3.461381 1.097045 7.689715 8.850498 4.039980 9.835082 9.179594 4.814649 10.982708 10.423633 5.026503 2.521226 4.357322 0.000000 2.615465 3.821537 3.346377 2.288845 7.084386 1.054541 1.933346 6.658245 6.763711 3.215207 3.348543 4.299853 5.363108 4.526336 5.260973 2.459757 3.928992 7.379434 4.895113 4.712890 8.825636 6.231997 6.097017 3.015047 4.671963 5.067230 6.195294 0.000000 3.232967 4.114254 2.882974 3.236098 9.253432 2.025705 1.023166 8.849558 4.905665 4.831270 5.165801 5.975415 7.459301 6.555292 7.202168 2.130965 2.629787 9.609642 3.906823 2.694198 11.103950 4.843936 3.978490 4.600828 6.070647 7.090644 8.121016 2.845113 0.000000 6.554316 6.945289 7.403084 7.762063 3.222371 7.894529 8.689299 1.022419 12.007102 4.705291 4.524211 3.933797 2.074530 3.378352 2.530490 8.558711 9.672985 2.066641 10.406144 10.198396 2.530245 11.544777 11.362991 5.500802 4.644522 3.746060 2.293949 7.286076 9.468558 0.000000 6.111125 7.625725 5.262584 2.792874 8.559146 5.046638 3.985736 9.304949 3.432854 6.638553 5.927138 8.037488 8.227134 6.855514 8.735791 2.728864 2.183537 9.437055 1.094023 3.438361 10.916746 2.188390 3.865574 4.846163 8.673975 6.695026 9.827370 4.823100 4.417668 10.224044 0.000000 3.883584 4.817085 2.517950 3.915747 9.390332 3.902474 2.792588 9.149412 3.429256 5.308561 5.476580 6.502196 7.796662 6.813520 7.652820 2.782571 2.194393 9.822523 3.442458 1.095307 11.317484 3.867816 2.183773 4.815857 6.676191 7.250461 8.599115 4.507393 2.342401 9.813534 4.358127 0.000000 9.052268 9.759441 9.499616 9.302625 2.777953 10.251577 10.787555 3.166444 13.146617 7.187704 6.477932 6.815028 4.473776 5.089955 5.510566 10.271917 11.168703 2.153396 11.566957 11.807480 1.104080 12.561707 12.769614 7.131869 7.676543 4.710473 5.492445 9.509241 11.637980 3.265092 11.248627 11.645861 0.000000 9.112956 9.851159 9.758073 9.111115 2.725919 9.986957 10.640341 3.221074 13.416445 7.245237 6.513463 6.888207 4.528858 5.119020 5.587106 10.180737 11.223826 2.151770 11.588187 12.019963 1.103040 12.700668 13.075291 7.152542 7.760365 4.711796 5.583462 9.145636 11.558390 3.346643 11.142996 11.899473 1.774841 0.000000 8.640030 9.123707 9.379008 9.357201 3.365968 9.839646 10.578880 2.579241 13.580202 6.760809 6.328156 6.108070 3.989756 4.994139 4.711925 10.287890 11.352648 2.220438 11.911253 11.977044 1.103661 13.018079 13.072141 7.164786 6.833767 4.931634 4.426314 9.126927 11.416922 2.191086 11.612192 11.699014 1.793939 1.795139 0.000000 7.866848 9.263195 6.638386 5.114249 10.473636 7.065308 5.794370 11.309668 2.091225 8.584538 7.937765 9.983429 10.243166 8.871971 10.732168 4.694772 3.434061 11.397231 2.184999 3.870033 12.854303 1.095263 3.307911 6.864310 10.556818 8.679993 11.819086 7.072716 5.853114 12.233033 2.538759 4.961681 13.034616 13.150299 13.588899 0.000000 6.364906 7.228175 4.860367 5.772271 11.146523 6.319332 5.067313 11.196426 2.089744 7.648681 7.626250 8.850101 9.922626 8.848362 9.913368 4.716437 3.433787 11.715887 3.866389 2.184602 13.193820 3.308106 1.095266 6.848493 9.059421 9.106560 10.868168 6.859152 4.543956 11.915191 4.959574 2.527859 13.379110 13.780991 13.670864 4.174003 0.000000 C14H14N4O4S 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 0 320.2391999999998 AuxInfo=1/0/N:21,14,15,11,12,18,13,10,8,5,2,3,1;19,20,22,23,17,16,6,9,7,4/E:(2,3)(4,5)(11,12);(1,2)(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1/rA:37S3O1O1O1O1N2NNN2C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;s6;;;s1;s10;s10;s8;s11s13;s12s13;s4s7;s16;s5s8;s17;s17;s18;s9s19;s9s20;s11;s12;s14;s15;s6;s7;s8;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3954794 0.1044219 0.0890051 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= 14535 NPrTT= 74444 LenC2= 11496 LenP2D= 35311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.91D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 252 252 252 253 253 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1457.56873291288 -1456.52023720679 1.048495706086 -1457.52414495348 -1.003907746693 -1455.24930157666 2.274843376822 -1458.16710082055 -2.917799243889 -1458.06039965968 0.106701160873 -1458.17166475588 -0.111265096199 -1458.29083560341 -0.119170847530 -1458.29088004168 -0.000044438274 -1458.29265789872 -0.001777857044 -1458.29280650835 -0.000148609628 -1458.29282825083 -0.000021742479 -1458.29283686846 -0.000008617628 -1458.29293592233 -0.000099053875 -1458.29293406091 0.000001861420 -1458.29293637164 -0.000002310729 -1458.29293609610 0.000000275541 -1458.29293656911 -0.000000473003 -1458.29293658883 -0.000000019724 -1458.29293658978 -0.000000000955 -1458.29293659019 -0.000000000409 -1458.29293659027 -0.000000000078 -1458.29293659029 -0.000000000024 -1458.29293659 23 1.452353502406e+03 -7.317328838977e+03 2.458498665170e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284784. IVT= 234520 IEndB= 234520 NGot= 939524096 MDV= 308756261 LenX= 308756261 LenY= 308685064 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061502. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 1.02D+03 2.19D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 6.58D+02 3.88D+00. 111 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 2.75D+00 3.39D-01. 111 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 2.02D-03 4.91D-03. 101 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 4.49D-07 7.13D-05. 21 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 5.08D-11 8.54D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 6.64D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 569 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.577 14.678 248.842 -1.074 -19.858 144.525 633.436 93.180 633.474 -34.184 -108.524 393.207 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3335.300S Thu May 4 16:55:06 2017 -88.26547 -18.78685 -18.77297 -18.76908 -18.75897 -14.10597 -14.07850 -14.06893 -14.01934 -10.04643 -10.03114 -9.98618 -9.96344 -9.96089 -9.95594 -9.95566 -9.94259 -9.94090 -9.94082 -9.94039 -9.93914 -9.92810 -9.92339 -7.85895 -5.87966 -5.87760 -5.87375 -1.01040 -0.97428 -0.96106 -0.94407 -0.88907 -0.88385 -0.87499 -0.80863 -0.78346 -0.73872 -0.72907 -0.71348 -0.71061 -0.68836 -0.63723 -0.62301 -0.59830 -0.59456 -0.58187 -0.57412 -0.54048 -0.52007 -0.51497 -0.49018 -0.47384 -0.46091 -0.45279 -0.44470 -0.43916 -0.43084 -0.42611 -0.42399 -0.41740 -0.40528 -0.40423 -0.39484 -0.39084 -0.38855 -0.38757 -0.37780 -0.37004 -0.36803 -0.36393 -0.34323 -0.34080 -0.33592 -0.31614 -0.29646 -0.28890 -0.28011 -0.26269 -0.25847 -0.25598 -0.25219 -0.24613 -0.24158 -0.22750 -0.22518 -0.21938 -0.21871 -0.14712 -0.10176 -0.08694 -0.07099 -0.06712 -0.04812 -0.03393 -0.01878 -0.00599 0.00705 0.02670 0.04367 0.05457 0.06839 0.07645 0.08101 0.09288 0.09653 0.11176 0.11597 0.12551 0.12894 0.13549 0.14192 0.14691 0.14787 0.15165 0.15337 0.15888 0.17398 0.17804 0.18769 0.19140 0.20535 0.21355 0.22956 0.23087 0.24184 0.24596 0.25153 0.25500 0.25661 0.26340 0.26734 0.28422 0.28551 0.29576 0.30029 0.30805 0.31134 0.31361 0.31715 0.32069 0.32284 0.33712 0.33896 0.34684 0.35228 0.35623 0.36480 0.36753 0.37345 0.37655 0.38332 0.38974 0.39423 0.39633 0.40161 0.40419 0.41095 0.41613 0.41814 0.42519 0.43270 0.44147 0.45516 0.46153 0.46939 0.48047 0.48745 0.49600 0.50371 0.51797 0.52113 0.53808 0.55962 0.57595 0.58389 0.58814 0.59022 0.60515 0.60987 0.61567 0.62751 0.63609 0.64031 0.64262 0.65222 0.65482 0.66832 0.70033 0.70876 0.71907 0.74384 0.75180 0.76335 0.77347 0.78732 0.80187 0.80988 0.81217 0.82016 0.83213 0.83910 0.85705 0.87443 0.88704 0.91030 0.91802 0.92301 0.93264 0.93546 0.95641 0.96583 0.97012 0.97906 1.00258 1.01436 1.01820 1.03747 1.03839 1.06929 1.08402 1.11929 1.12553 1.14379 1.18125 1.18668 1.20264 1.25404 1.27827 1.31288 1.32726 1.33557 1.36207 1.39390 1.44232 1.45810 1.48026 1.58968 1.66066 1.69623 5.07241 5.10434 5.19218 7.37856 22.25795 22.26877 22.38695 22.48340 22.49370 22.52533 22.54764 22.58403 22.59095 22.60194 22.64860 22.69184 22.69573 22.75934 31.35087 31.44785 31.46753 31.48797 41.40132 41.44340 41.52189 41.52493 191.61722 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 37 S O O O O N N N N 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 0.863438 -0.533514 -0.549544 -0.252223 -0.244077 -0.282071 -0.347320 -0.454204 0.003520 -0.149314 -0.204942 -0.214346 0.503213 -0.336121 -0.428536 0.185359 0.331807 0.230066 -0.300322 -0.304730 -0.778297 -0.317713 -0.334617 0.301027 0.295737 0.322008 0.233110 0.303396 0.361468 0.308697 0.263956 0.282086 0.263262 0.264245 0.215314 0.249720 0.250463 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 22 23 S O O O O N N N N C C C C C C C C C C C C C C 0.863438 -0.533514 -0.549544 -0.252223 -0.244077 0.021325 0.014148 -0.145507 0.003520 -0.149314 0.096085 0.081391 0.503213 -0.014113 -0.195426 0.185359 0.331807 0.230066 -0.036366 -0.022644 -0.035476 -0.067993 -0.084155 0.00000 2.03122846e+00 4.86857021e-02 6.06836260e-01 3.70577258e+02 1.46780058e+01 2.48842458e+02 -1.07397615e+00 -1.98578725e+01 1.44524740e+02 -9.2237 -3.1380 -0.0020 0.0007 0.0009 6.5789 18.3817 27.0003 33.4925 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2459 26.8237 33.4898 48.1686 48.2380 57.4923 70.8312 77.6163 89.2106 103.0822 126.5033 137.6767 151.7668 178.9226 185.3832 210.2652 262.8338 285.3933 299.1825 318.2272 326.8044 348.3478 362.8328 370.0199 382.2589 399.4221 413.8262 443.4982 473.1516 524.6829 527.8728 547.3124 596.8603 618.4782 650.6002 655.9026 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