Gaussian 09 GINC-KIMIK2024 CBGUSER 000178369 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.1855999999998 0 1 AuxInfo=1/0/N:23,21,22,15,16,19,20,14,12,9,10,18,11,8,7,13,17,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:40OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;;s1s9;s8;s4s6s10;s11s12;s10;s10;s2s5s8;s3;s15s18;s16s18;s1;s2;s3;s9;s6;s12;s14;s15;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4017.inp" -scrdir="/scratch/" chk=000178369.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 000178369 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R40 R41 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 12 14 15 15 16 16 18 18 19 20 21 21 21 22 22 22 23 23 23 11 21 17 22 18 23 13 17 7 13 25 8 9 12 17 11 24 13 15 16 14 14 26 27 19 28 20 29 19 20 30 31 32 33 34 35 36 37 38 39 40 1.361 1.4268 1.367 1.4317 1.3609 1.4269 1.2416 1.2362 1.4164 1.4018 1.0146 1.3853 1.3859 1.3947 1.4577 1.3948 1.0792 1.4545 1.3948 1.395 1.3949 1.395 1.087 1.0847 1.3949 1.087 1.3949 1.0859 1.3949 1.3948 1.0847 1.0866 1.0953 1.095 1.0952 1.094 1.094 1.0931 1.0954 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 17 18 7 7 13 6 6 8 7 7 12 7 7 11 13 13 15 1 1 9 8 8 14 4 4 6 11 11 12 10 10 19 10 10 20 2 2 5 3 3 19 15 15 18 16 16 18 1 1 1 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 13 25 25 8 9 9 12 17 17 11 24 24 15 16 16 9 14 14 14 26 26 6 10 10 12 27 27 19 28 28 20 29 29 5 8 8 19 20 20 18 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 117.0692 116.7393 117.0781 128.496 114.0866 117.3686 120.2993 118.3552 121.3454 119.3383 122.0162 118.6455 119.3204 125.2188 115.4609 119.9664 120.0328 120.0008 119.9921 120.0101 119.9976 119.9966 121.8543 118.1428 125.0584 119.0509 115.8796 120.0017 123.8096 116.1884 119.998 121.1256 118.8756 119.998 122.7205 117.2376 124.2409 111.4417 124.3174 120.0098 119.989 120.0011 120.002 116.1695 123.8285 120.0 119.7021 120.2959 111.5596 107.172 111.5518 106.9681 112.2718 106.9628 110.1459 110.1586 108.1467 110.696 108.8218 108.8106 111.5487 111.5538 107.1698 112.2756 106.9646 106.974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 11 11 11 22 22 17 17 17 23 23 18 18 18 13 13 25 25 7 7 25 25 6 6 9 9 6 6 8 8 7 7 17 17 7 7 12 12 7 7 24 24 15 15 16 16 13 13 16 16 13 13 15 15 1 1 9 9 8 8 26 26 10 10 28 28 10 10 29 29 3 3 20 20 3 3 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 11 11 21 21 21 17 17 22 22 22 18 18 23 23 23 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 9 14 32 33 34 5 8 35 36 37 19 20 38 39 40 8 9 8 9 4 10 4 10 12 17 12 17 11 24 11 24 14 26 14 26 2 5 2 5 1 14 1 14 4 6 4 6 19 28 19 28 20 29 20 29 12 27 12 27 11 27 11 27 18 30 18 30 18 31 18 31 15 30 15 30 16 31 16 31 179.839 0.0006 -63.1507 -179.9284 63.3046 0.0017 -179.9415 61.3293 -61.0609 -179.8627 -0.0057 -179.9068 63.2319 -63.2215 179.9982 -179.9402 -0.002 -2.5759 177.3623 -0.0004 -178.7749 -177.2909 3.9346 179.9355 -0.0697 -0.0008 179.994 -179.9411 0.1177 -0.0036 -179.9448 0.0072 -179.0605 -179.9878 0.9445 -150.0472 30.0096 29.9476 -149.9956 -179.8368 0.0016 0.1099 179.9483 28.1818 -152.9657 -151.8607 26.9919 179.9598 0.2931 0.0022 -179.6645 -179.951 2.5242 0.0065 -177.5182 179.8432 -0.3617 0.0048 179.8 -0.0092 -179.8195 179.0928 -0.7176 -0.0005 -179.9155 179.6737 -0.2414 -0.017 -179.5015 177.6409 -1.8436 -179.9111 -0.0029 -0.01 179.8982 179.9199 -0.5987 0.0188 179.5002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 196 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12003 LenP2D= 37467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.46D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00834 0.01269 0.01301 0.01336 0.01421 0.01654 0.01845 0.01905 0.01937 0.02041 0.02068 0.02138 0.02148 0.02156 0.02156 0.02156 0.02157 0.02157 0.02159 0.02160 0.02162 0.02174 0.02181 0.02194 0.02207 0.02208 0.02226 0.04082 0.04666 0.06225 0.09824 0.10048 0.10237 0.10712 0.10727 0.10751 0.13617 0.15537 0.15818 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16017 0.16039 0.16053 0.16113 0.16388 0.21847 0.22197 0.22668 0.22997 0.23259 0.23520 0.24209 0.24597 0.24655 0.24918 0.24998 0.25001 0.25008 0.25176 0.25750 0.26515 0.30102 0.32963 0.33956 0.34197 0.34210 0.34218 0.34245 0.34322 0.34351 0.34375 0.34508 0.35140 0.35146 0.35220 0.35263 0.35410 0.35455 0.35982 0.36476 0.38104 0.38961 0.41158 0.41446 0.42210 0.42335 0.42644 0.43172 0.44537 0.44753 0.45215 0.46201 0.46333 0.46485 0.46523 0.46637 0.47221 0.47611 0.50006 0.51630 0.52834 0.58029 0.83703 0.87157 0.89389 RFO step: Lambda=-6.95032026D-07. 1 2 0.00134420 0.00000082 0.00000065 0.00000046 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 R40 R41 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 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 2.63753 2.77221 2.63357 2.79815 2.64362 2.77149 2.40537 2.41090 2.65796 2.64437 1.95685 2.74048 2.67271 2.68296 2.78065 2.66849 2.06130 2.84168 2.67825 2.69409 2.68939 2.64870 2.06551 2.06516 2.65997 2.06931 2.65274 2.07101 2.68117 2.68135 2.06721 2.06734 2.09161 2.07757 2.09156 2.08400 2.08415 2.07676 2.09195 2.09190 2.07790 2.06144 2.01875 2.05472 2.24503 1.96404 2.07411 2.06246 2.13890 2.08183 2.07222 2.11721 2.09375 2.09710 2.08928 2.09680 2.03822 2.17832 2.06665 2.00133 2.16406 2.11779 2.13097 2.05804 2.09418 2.15089 2.11971 2.01258 2.06645 2.12399 2.09274 2.12254 2.05169 2.10896 2.10518 2.12762 2.05039 2.10351 1.98214 2.19754 2.17579 2.01258 2.09481 2.08017 2.08699 2.11602 2.09701 2.11666 2.06951 1.94162 1.83130 1.94201 1.91558 1.91618 1.91549 1.92622 1.92585 1.82561 1.90439 1.94092 1.94012 1.94152 1.94158 1.83364 1.91408 1.91577 1.91579 3.14090 -0.00046 -1.07330 3.13963 1.06929 -0.00076 3.14108 1.04101 -1.06512 3.13011 -0.00098 3.14078 1.07086 -1.06866 -3.14052 -3.13525 0.00627 0.00353 -3.13813 -0.00663 3.13517 3.13793 -0.00346 -3.14157 0.00096 0.00009 -3.14056 3.14142 -0.00019 -0.00025 3.14133 0.00010 -3.14153 3.14077 -0.00086 3.13826 -0.00307 -0.00238 3.13948 -3.14116 0.00022 0.00045 -3.14136 -0.00792 3.13348 3.13206 -0.00973 3.14018 -0.00077 0.00010 -3.14085 -3.13990 0.00056 0.00006 3.14052 3.14133 -0.00017 -0.00002 -3.14152 -0.00014 3.14136 3.14149 -0.00019 -0.00024 -3.14145 3.14069 -0.00052 -0.00007 3.14132 -3.14057 0.00081 -3.14119 0.00001 0.00023 3.14143 3.14136 -0.00003 -0.00008 -3.14147 -0.00004 0.00000 0.00004 0.00008 0.00000 0.00000 -0.00003 -0.00002 0.00006 0.00008 0.00000 0.00019 0.00006 0.00005 0.00007 -0.00003 -0.00002 0.00000 -0.00001 0.00006 -0.00006 -0.00003 0.00001 0.00002 0.00004 -0.00001 0.00000 -0.00002 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00011 0.00002 -0.00006 0.00010 -0.00009 -0.00001 0.00015 -0.00008 -0.00007 -0.00005 0.00032 -0.00027 0.00004 0.00001 -0.00005 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0.00009 -0.00005 -0.00003 -0.00005 -0.00008 -0.00002 0.00021 -0.00005 -0.00004 -0.00004 0.00006 0.00011 -0.00005 -0.00003 0.00002 -0.00007 -0.00007 0.00021 -0.00006 -0.00005 0.00007 -0.00003 0.00038 0.00046 0.00058 -0.00047 -0.00038 0.00018 0.00010 0.00012 0.00027 0.00044 -0.00020 -0.00044 -0.00030 -0.00085 -0.00120 -0.00034 -0.00069 0.00058 -0.00027 0.00004 -0.00081 -0.00026 -0.00054 0.00008 -0.00020 0.00020 0.00000 -0.00015 -0.00035 0.00001 0.00010 0.00029 0.00037 -0.00051 -0.00042 -0.00079 -0.00070 0.00005 0.00014 0.00024 0.00034 -0.00060 0.00024 -0.00080 0.00004 -0.00013 0.00001 0.00005 0.00020 0.00020 0.00003 0.00000 -0.00018 0.00005 -0.00020 -0.00005 -0.00030 -0.00002 0.00022 -0.00011 0.00013 0.00001 0.00008 -0.00014 -0.00007 -0.00011 -0.00012 0.00006 0.00005 0.00005 -0.00002 -0.00013 -0.00019 0.00002 0.00003 0.00018 0.00019 2.63755 2.77227 2.63369 2.79830 2.64368 2.77155 2.40530 2.41087 2.65802 2.64452 1.95683 2.74068 2.67279 2.68301 2.78061 2.66840 2.06123 2.84158 2.67819 2.69416 2.68927 2.64862 2.06552 2.06519 2.66001 2.06928 2.65271 2.07096 2.68107 2.68131 2.06720 2.06733 2.09155 2.07760 2.09152 2.08397 2.08412 2.07677 2.09190 2.09185 2.07792 2.06117 2.01870 2.05461 2.24556 1.96349 2.07413 2.06255 2.13895 2.08169 2.07216 2.11780 2.09322 2.09718 2.08941 2.09660 2.03810 2.17841 2.06667 2.00144 2.16387 2.11787 2.13109 2.05803 2.09406 2.15111 2.11940 2.01268 2.06638 2.12412 2.09269 2.12253 2.05171 2.10895 2.10516 2.12779 2.05023 2.10317 1.98194 2.19808 2.17569 2.01260 2.09490 2.08015 2.08693 2.11610 2.09697 2.11675 2.06946 1.94159 1.83125 1.94193 1.91556 1.91639 1.91544 1.92618 1.92581 1.82567 1.90449 1.94086 1.94009 1.94154 1.94151 1.83357 1.91429 1.91571 1.91574 3.14097 -0.00050 -1.07291 3.14009 1.06987 -0.00122 3.14070 1.04118 -1.06502 3.13023 -0.00071 3.14121 1.07066 -1.06910 -3.14082 -3.13610 0.00507 0.00319 -3.13883 -0.00605 3.13489 3.13797 -0.00427 3.14136 0.00042 0.00017 -3.14076 -3.14157 -0.00018 -0.00040 3.14098 0.00011 -3.14143 3.14106 -0.00049 3.13776 -0.00348 -0.00317 3.13878 -3.14111 0.00036 0.00069 -3.14103 -0.00852 3.13371 3.13126 -0.00969 3.14005 -0.00076 0.00015 -3.14066 -3.13970 0.00059 0.00005 3.14034 3.14138 -0.00037 -0.00007 3.14136 -0.00016 3.14159 3.14138 -0.00005 -0.00023 -3.14137 3.14055 -0.00059 -0.00018 3.14120 -3.14052 0.00086 -3.14114 -0.00001 0.00010 3.14124 3.14138 0.00000 0.00010 -3.14128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000315 0.000050 0.005254 0.001344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.245910e-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 R40 R41 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 12 14 15 15 16 16 18 18 19 20 21 21 21 22 22 22 23 23 23 11 21 17 22 18 23 13 17 7 13 25 8 9 12 17 11 24 13 15 16 14 14 26 27 19 28 20 29 19 20 30 31 32 33 34 35 36 37 38 39 40 1.3957 1.467 1.3936 1.4807 1.3989 1.4666 1.2729 1.2758 1.4065 1.3993 1.0355 1.4502 1.4143 1.4198 1.4715 1.4121 1.0908 1.5038 1.4173 1.4256 1.4232 1.4016 1.093 1.0928 1.4076 1.095 1.4038 1.0959 1.4188 1.4189 1.0939 1.094 1.1068 1.0994 1.1068 1.1028 1.1029 1.099 1.107 1.107 1.0996 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 11 17 18 7 7 13 6 6 8 7 7 12 7 7 11 13 13 15 1 1 9 8 8 14 4 4 6 11 11 12 10 10 19 10 10 20 2 2 5 3 3 19 15 15 18 16 16 18 1 1 1 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 13 25 25 8 9 9 12 17 17 11 24 24 15 16 16 9 14 14 14 26 26 6 10 10 12 27 27 19 28 28 20 29 29 5 8 8 19 20 20 18 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.1119 115.6657 117.7269 128.6307 112.5313 118.8378 118.1702 122.55 119.2798 118.7297 121.3072 119.9631 120.1552 119.7068 120.138 116.7813 124.8083 118.4104 114.6677 123.9918 121.3405 122.0958 117.9168 119.9874 123.2369 121.4507 115.3124 118.399 121.6957 119.9053 121.6127 117.553 120.8343 120.6177 121.9038 117.4784 120.5221 113.5683 125.9096 124.6638 115.3122 120.024 119.1852 119.5756 121.2392 120.15 121.2757 118.5743 111.2465 104.9259 111.2687 109.7547 109.789 109.7494 110.3645 110.343 104.5999 109.1133 111.2063 111.1605 111.2407 111.2444 105.0601 109.6687 109.7655 109.7669 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 11 11 11 22 22 17 17 17 23 23 18 18 18 13 13 25 25 7 7 25 25 6 6 9 9 6 6 8 8 7 7 17 17 7 7 12 12 7 7 24 24 15 15 16 16 13 13 16 16 13 13 15 15 1 1 9 9 8 8 26 26 10 10 28 28 10 10 29 29 3 3 20 20 3 3 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 11 11 21 21 21 17 17 22 22 22 18 18 23 23 23 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 9 14 32 33 34 5 8 35 36 37 19 20 38 39 40 8 9 8 9 4 10 4 10 12 17 12 17 11 24 11 24 14 26 14 26 2 5 2 5 1 14 1 14 4 6 4 6 19 28 19 28 20 29 20 29 12 27 12 27 11 27 11 27 18 30 18 30 18 31 18 31 15 30 15 30 16 31 16 179.9604 -0.0266 -61.4955 179.8877 61.2659 -0.0434 179.9708 59.6453 -61.0268 179.3418 -0.0562 179.9533 61.3556 -61.2295 -179.9387 -179.6365 0.3593 0.2024 -179.8018 -0.3799 179.6318 179.79 -0.1984 180.0012 0.055 0.0053 -179.9409 -180.01 -0.0108 -0.0143 179.9849 0.006 -179.9963 179.953 -0.0493 179.8092 -0.1757 -0.1364 179.8787 -179.975 0.0124 0.0258 -179.9868 -0.4536 179.535 179.454 -0.5574 179.9193 -0.0439 0.0056 -179.9576 -179.9028 0.0322 0.0034 179.9384 179.985 -0.0099 -0.0012 180.004 -0.0081 179.9869 179.9943 -0.0108 -0.0138 -179.9916 179.9482 -0.0296 -0.0038 179.9842 -179.9416 0.0464 -179.9769 0.0005 0.0132 179.9906 179.9865 -0.0018 -0.0045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 298.1855999999998 AuxInfo=1/0/N:23,21,22,15,16,19,20,14,12,9,10,18,11,8,7,13,17,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:40OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;;s1s9;s8;s4s6s10;s11s12;s10;s10;s2s5s8;s3;s15s18;s16s18;s1;s2;s3;s9;s6;s12;s14;s15;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.221320 0.000000 10.779994 9.161634 0.000000 4.652962 6.367218 6.302257 0.000000 6.400976 2.301831 7.175189 5.079012 0.000000 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0 0 0 0 0 0 0 0 0 0 0 0 0 298.1855999999998 AuxInfo=1/0/N:23,21,22,15,16,19,20,14,12,9,10,18,11,8,7,13,17,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:40OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;;s1s9;s8;s4s6s10;s11s12;s10;s10;s2s5s8;s3;s15s18;s16s18;s1;s2;s3;s9;s6;s12;s14;s15;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.389345 0.000000 10.983825 9.393178 0.000000 4.691430 6.534023 6.463773 0.000000 6.523572 2.318577 7.078997 4.999026 0.000000 4.837165 4.263154 6.501197 2.351784 2.666771 0.000000 3.677506 3.751430 7.907684 2.975301 2.980389 1.406530 0.000000 4.226004 2.397344 8.680720 4.407159 2.448447 2.450978 1.450197 0.000000 2.363725 4.866920 8.755925 2.868701 4.389496 2.473725 1.414339 2.471778 0.000000 6.749886 6.307290 4.238132 2.424637 4.178021 2.453325 3.817192 4.869178 4.526384 0.000000 1.395719 5.012421 10.147648 4.221136 5.168619 3.753500 2.449682 2.833296 1.412103 5.927886 0.000000 3.735023 2.738186 10.089660 5.369492 3.701424 3.741131 2.469446 1.419761 2.824386 6.193038 2.426397 0.000000 5.246262 5.651772 5.740745 1.272869 3.876413 1.399342 2.528634 3.796589 3.042720 1.503753 4.452155 4.991360 0.000000 2.488864 4.138438 10.768398 5.323892 4.909760 4.268622 2.862817 2.468804 2.471833 6.659674 1.423163 1.401631 5.280172 0.000000 7.483090 7.719431 3.751964 2.812234 5.591459 3.730031 5.003339 6.180061 5.454834 1.417268 6.863735 7.447160 2.488076 7.764023 0.000000 7.665361 5.897644 3.681399 3.739232 3.599018 2.917407 4.304929 4.999368 5.329847 1.425650 6.661527 6.409717 2.596397 7.141617 2.442088 0.000000 5.697435 1.393627 8.234848 5.179553 1.275791 2.878868 2.546746 1.471456 3.827819 4.938580 4.304560 2.503535 4.261470 3.803811 6.344885 4.640145 0.000000 9.585271 8.314003 1.398941 5.079292 5.999123 5.151974 6.556664 7.403897 7.365695 2.842534 8.761914 8.798793 4.343655 9.419427 2.437642 2.446369 7.082410 0.000000 8.887330 8.622612 2.495570 4.219627 6.374265 4.917567 6.262505 7.331694 6.823117 2.466045 8.234948 8.658401 3.805465 9.076557 1.407598 2.833933 7.294564 1.418815 0.000000 9.036027 7.020723 2.380689 4.882452 4.703649 4.320387 5.708390 6.354157 6.715723 2.457965 8.059415 7.771437 3.867940 8.540228 2.815177 1.403772 5.854609 1.418907 2.457837 0.000000 1.466991 7.022888 12.424043 6.158417 7.558021 6.167476 4.902816 5.141305 3.715429 8.186313 2.455534 4.284903 6.683327 2.884864 8.948251 9.045204 6.579897 11.026753 10.351535 10.430027 0.000000 7.852890 1.480716 9.363491 7.532208 2.693216 5.185645 4.977188 3.752601 6.209968 6.866494 6.468103 4.218722 6.501876 5.618376 8.276042 6.161014 2.433569 8.447418 8.986050 7.066304 8.503100 0.000000 11.764507 10.734978 1.466611 7.109711 8.416491 7.550388 8.945306 9.847726 9.645041 5.148768 11.055192 11.234960 6.603057 11.801374 4.297642 4.897688 9.526473 2.452982 2.891238 3.726397 13.225691 10.777748 0.000000 2.562974 5.853833 8.451950 2.142147 5.077402 2.722095 2.172381 3.462977 1.090793 4.238360 2.174993 3.915127 2.747878 3.456962 4.920418 5.283343 4.714146 7.053330 6.324362 6.605290 4.027869 7.137412 9.202766 0.000000 5.688541 3.732608 6.172431 3.260280 1.772848 1.035522 2.041287 2.508702 3.345493 2.581671 4.490942 3.922054 2.104355 4.739747 3.988557 2.491097 2.357190 4.909109 4.967466 3.851514 6.943666 4.427008 7.359510 3.731836 0.000000 4.643456 2.328631 10.746221 6.404118 3.959980 4.607243 3.451931 2.159517 3.917277 7.027208 3.423949 1.093021 5.928259 2.165802 8.337265 7.075414 2.684249 9.507395 9.487511 8.386427 4.954836 3.728571 11.958702 5.008052 4.599424 0.000000 2.786949 4.748156 11.860376 6.336374 5.846985 5.361252 3.955622 3.452174 3.467694 7.749403 2.203179 2.164769 6.357984 1.092835 8.836787 8.228345 4.667985 10.512248 10.159240 9.625014 2.587618 6.195699 12.892910 4.367530 5.809739 2.492787 0.000000 7.062367 8.211883 4.666556 2.417292 6.229292 4.014289 5.105261 6.422066 5.266601 2.154881 6.636079 7.573374 2.627776 7.691283 1.095030 3.423531 6.818878 3.439079 2.181856 3.909884 8.525017 8.919800 4.976265 4.545295 4.514167 8.541309 8.727079 0.000000 7.477656 4.896533 4.523328 4.140272 2.578888 2.644911 3.895924 4.300616 5.114293 2.210202 6.338509 5.718917 2.879359 6.611503 3.452099 1.095929 3.712033 3.422303 3.929182 2.142743 8.780854 5.077604 5.839271 5.293839 1.877677 6.270443 7.674365 4.348746 0.000000 9.530433 9.687538 2.790119 4.842362 7.454952 5.868248 7.167296 8.308460 7.594670 3.449181 8.996846 9.601229 4.655547 9.929101 2.167488 3.927754 8.346421 2.195348 1.093923 3.457040 10.996864 10.076724 2.591115 6.983823 6.003488 10.467964 10.998913 2.508817 5.023096 0.000000 9.811466 7.067602 2.558390 5.868210 4.807062 4.999064 6.330140 6.770097 7.458516 3.457172 8.747958 8.185167 4.772885 9.085836 3.908916 2.182185 6.045681 2.166795 3.438896 1.093988 11.165336 6.882794 4.022243 7.462972 4.346672 8.682216 10.151447 5.003747 2.477681 4.350321 0.000000 2.133998 6.895373 12.777079 6.641681 7.617427 6.448722 5.141437 5.199004 4.090768 8.557197 2.783338 4.216784 7.071270 2.875443 9.384772 9.337378 6.578492 11.388016 10.775362 10.727939 1.106832 8.357242 13.626045 4.528353 7.152203 4.755927 2.386754 9.016982 9.005185 11.457215 11.416599 0.000000 2.047335 8.084485 12.930882 6.526540 8.491683 6.882675 5.712210 6.114954 4.410214 8.717084 3.325232 5.347988 7.219941 3.955396 9.338650 9.689919 7.573279 11.532718 10.745747 11.048553 1.099404 9.565149 13.636223 4.480659 7.732977 6.049657 3.681681 8.799642 9.524465 11.303319 11.846103 1.804535 0.000000 2.134252 6.891296 12.772682 6.640828 7.616182 6.448535 5.140691 5.197130 4.090498 8.555030 2.782058 4.213843 7.070114 2.872217 9.384006 9.332865 6.576194 11.384306 10.773650 10.722913 1.106806 8.353323 13.622879 4.528990 7.152510 4.752359 2.382107 9.018050 8.999223 11.456396 11.410248 1.810965 1.804455 0.000000 8.229837 2.131947 8.913015 7.531556 2.665100 5.206580 5.177114 4.095306 6.463906 6.667908 6.845653 4.723798 6.445491 6.104373 8.051289 5.860609 2.725003 8.059097 8.673890 6.669564 8.958901 1.102805 10.337680 7.326288 4.375377 4.347050 6.744023 8.753281 4.780434 9.762848 6.418709 8.936514 9.998683 8.750507 0.000000 8.232394 2.131739 8.947536 7.550773 2.684173 5.223759 5.188022 4.101038 6.472350 6.694643 6.848615 4.721657 6.466724 6.102324 8.077179 5.893436 2.734679 8.092000 8.702865 6.704856 8.957212 1.102885 10.370374 7.337172 4.393660 4.339066 6.738197 8.775941 4.816482 9.790912 6.457201 8.748715 9.998311 8.930711 1.796952 0.000000 8.335032 2.054415 10.443503 8.483239 3.761464 6.156458 5.789965 4.451547 6.919550 7.939372 6.985528 4.607620 7.505199 5.962653 9.352552 7.258954 3.310037 9.543381 10.082231 8.158402 8.819943 1.098972 11.864286 7.907123 5.460107 3.882274 6.367212 9.969469 6.176328 11.172191 7.946228 8.600912 9.907452 8.593337 1.816786 1.816355 0.000000 11.641276 10.975865 2.133731 6.981486 8.674148 7.618344 8.986087 9.959288 9.595894 5.202437 11.002115 11.320308 6.589073 11.812594 4.224694 5.130283 9.732977 2.777781 2.878365 4.096721 13.103059 11.099237 1.107011 9.089906 7.516582 12.085608 12.896768 4.772836 6.115634 2.386136 4.520522 13.586837 13.464849 13.463253 10.608717 10.792083 12.188028 0.000000 11.643888 10.971642 2.133755 6.983512 8.667410 7.615102 8.984342 9.956580 9.596308 5.201258 11.003196 11.318710 6.588414 11.812675 4.223651 5.129116 9.728340 2.776935 2.877397 4.095734 13.105964 11.093326 1.106985 9.091337 7.510581 12.083402 12.897302 4.772156 6.114742 2.385623 4.519759 13.468071 13.469032 13.586799 10.753025 10.632402 12.184624 1.809919 0.000000 12.802216 11.433884 2.048914 8.169922 9.122635 8.478006 9.881884 10.709639 10.645708 6.125371 12.051425 12.112808 7.604526 12.744343 5.362296 5.715182 10.283661 3.326534 3.962596 4.429204 14.259096 11.357135 1.099576 10.244449 8.204129 12.788147 13.837162 6.071622 6.571946 3.685111 4.483369 14.642782 14.694215 14.638995 10.877849 10.911567 12.426814 1.804941 1.804935 0.000000 0.3997816 0.1174680 0.0909524 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= 250 251 252 252 252 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 11871 LenP2D= 36987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.06D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 248 248 249 249 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1087.10263619195 -1087.00972317578 0.092913016174 -1087.31771135503 -0.307988179253 -1087.42189524808 -0.104183893051 -1087.49069627631 -0.068801028231 -1087.49436449719 -0.003668220882 -1087.49502909463 -0.000664597439 -1087.49519303119 -0.000163936553 -1087.49522163389 -0.000028602708 -1087.49532637832 -0.000104744426 -1087.49532593980 0.000000438520 -1087.49532693527 -0.000000995469 -1087.49532700181 -0.000000066545 -1087.49532705327 -0.000000051457 -1087.49532705693 -0.000000003662 -1087.49532705708 -0.000000000148 -1087.49532705708 0.000000000004 -1087.49532705710 -0.000000000024 -1087.49532706 18 1.084052742600e+03 -6.189376120245e+03 2.193983009007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.56642323e-01 -9.23190727e-01 6.49380550e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016674296 0.027367709 -0.002485039 -0.019514584 0.002443817 -0.007976271 0.013505196 -0.029163760 -0.010316512 -0.017119619 0.041989445 0.000568721 0.040573111 -0.017150041 0.010302883 -0.004518684 0.001261557 -0.002815774 0.045421964 0.027607098 0.000688631 -0.015066542 -0.029738928 0.000028567 -0.017456062 0.026466459 -0.002271107 -0.004990114 -0.011121343 0.003134226 -0.006503550 -0.014937564 0.000513291 -0.012988035 0.008249388 -0.001885909 -0.010053194 -0.017518279 -0.001742535 -0.015355883 -0.024317925 0.003304650 0.006089088 0.006386453 0.002402061 0.013776352 -0.012863327 -0.003871374 -0.020257377 0.019134043 -0.005110088 -0.000532073 0.010617437 0.004863682 -0.011409229 0.020321023 0.006606813 -0.002277821 -0.015822935 -0.007589619 -0.015422768 0.014875920 -0.001101578 0.004339400 -0.020413944 0.001097115 0.021018398 0.000655374 0.002658545 0.012076887 0.001211549 -0.000445565 0.004284343 -0.007962658 0.007714383 0.002065063 -0.005793620 -0.000860146 -0.004596472 0.004131800 0.000205845 -0.005701896 0.003525863 -0.000072283 -0.005298851 -0.002358092 -0.001530808 0.006456125 0.000076352 0.000959900 0.004207622 -0.004113193 -0.001469754 -0.004336784 -0.007083377 -0.003038596 0.003002068 0.005769206 -0.000559448 -0.004304019 -0.006460145 0.004449614 0.004941339 -0.003392102 0.005465877 0.007475786 -0.002021580 -0.000136540 -0.005938822 0.001045797 -0.002939071 -0.002783535 0.005894591 0.006101091 -0.001989898 0.008816936 -0.000844839 0.002508773 -0.005615002 -0.002003036 0.045421964 0.012368604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1087.53228921579 -1087.53236613203 -0.000076916245 -1087.53235946678 0.000006665254 -1087.53236717962 -0.000007712838 -1087.53246488224 -0.000097702621 -1087.53246494133 -0.000000059092 -1087.53246512141 -0.000000180076 -1087.53246522522 -0.000000103814 -1087.53246526529 -0.000000040071 -1087.53246526561 -0.000000000319 -1087.53246526567 -0.000000000059 -1087.53246526575 -0.000000000082 -1087.53246527 12 1.082405706504e+03 -6.126365238892e+03 2.163627922257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 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 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 V V -18.812818 -18.801393 -18.799316 -18.767526 -18.730030 -14.027241 -10.036615 -10.000757 -9.976537 -9.971437 -9.966789 -9.956442 -9.955518 -9.955111 -9.926743 -9.920155 -9.913923 -9.913554 -9.912001 -9.910088 -9.907998 -9.906659 -9.897927 -1.014192 -0.978029 -0.974996 -0.943503 -0.933644 -0.857303 -0.784160 -0.777034 -0.713848 -0.703147 -0.686946 -0.678557 -0.668673 -0.642013 -0.640038 -0.593809 -0.572622 -0.555983 -0.545535 -0.528464 -0.516464 -0.490300 -0.483005 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2.674699 2.801631 2.987788 2.946827 3.009761 2.914198 2.865777 2.870895 3.003458 2.898222 2.837171 2.993932 2.907622 2.889131 2.947521 2.996307 3.018441 3.583311 3.286211 3.226673 5.177771 5.082648 5.210966 5.360159 5.355345 57.410870 57.409713 57.405761 57.392207 57.391859 57.390836 57.406131 57.401891 57.406443 57.400789 57.407209 57.392413 57.397566 57.399007 57.399595 57.382848 57.382366 80.071472 105.847161 105.841779 105.841919 105.840460 105.843340 1.082405706504D+03 PT4823.400S 2017-09-13T21:37:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.226024 -0.245331 -0.231335 -0.250179 -0.275788 -0.512700 0.391501 0.058653 -0.480544 0.297870 0.371030 -0.338776 0.127425 -0.418313 -0.395696 -0.349468 0.157316 0.358635 -0.376626 -0.383250 -0.561933 -0.514827 -0.565590 0.343335 0.367688 0.259265 0.253194 0.270902 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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 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|V|V -18.81282 -18.80139 -18.79932 -18.76753 -18.73003 -14.02724 -10.03662 -10.00076 -9.97654 -9.97144 -9.96679 -9.95644 -9.95552 -9.95511 -9.92674 -9.92016 -9.91392 -9.91355 -9.91200 -9.91009 -9.90800 -9.90666 -9.89793 -1.01419 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1.17435 0.81431 0.74896 0.68882 0.69257 0.97679 0.96628 0.05783 0.23041 0.18540 1.17437 0.81430 0.75214 0.67168 0.94619 0.70112 0.98006 0.17424 0.08012 0.20362 1.17435 0.81432 0.74868 0.68848 0.81316 0.85600 0.96590 0.14002 0.14908 0.18726 0.49760 0.16301 0.47167 0.14939 0.51214 0.21792 0.51494 0.23981 0.50891 0.21688 0.51592 0.23743 0.51528 0.24137 0.51123 0.23613 0.51153 0.26451 0.51252 0.23739 0.51155 0.26458 0.50972 0.24705 0.50982 0.24731 0.51302 0.25386 0.51146 0.26372 0.51147 0.26373 0.51286 0.24055 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 38 39 40 O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.250139 -0.286254 -0.260781 -0.277471 -0.330510 -0.503752 0.395110 -0.001833 -0.484025 0.235919 0.361757 -0.306517 0.126963 -0.379716 -0.345424 -0.292534 0.219746 0.335581 -0.360489 -0.388586 -0.535711 -0.497846 -0.537237 0.339390 0.378944 0.269937 0.245253 0.274214 0.246653 0.243356 0.252644 0.223967 0.250083 0.223872 0.243232 0.242864 0.233128 0.224818 0.224803 0.246593 0.00000 -5.49721032e-01 -8.03163682e-01 -5.14674260e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3973 -2.0414 -0.1308 2.4773 -77.2791 -122.7718 -138.1444 7.0147 1.4939 0.8651 35.4527 -10.0400 -25.4126 7.0147 1.4939 0.8651 35.9402 -90.1986 -4.2341 -46.6664 138.8483 7.0857 -1.1429 -0.8099 -6.5532 0.3572 -7989.0425 -2764.1870 -173.0427 51.3703 -44.4703 148.3722 -51.3763 -116.0941 -78.5444 -2067.8316 -1963.9324 -574.7108 -2.9644 -25.0877 11.4009 0 -1087.5324653 8.035E-9 3.481E-5 26.3581836,-7.4645067,-18.8936769,5.215283,1.1106463,0.6431771 C01 [X(C17H17N1O5)] -0.549721 -0.8031637 -0.0514674 @ 0.000018433 0.000011793 0.000014567 -0.000022028 0.000023186 0.000030781 0.000024586 -0.000027215 -0.000021796 0.000057656 -0.000016374 0.000020356 -0.000045976 -0.000157399 -0.000015095 0.000024959 0.000134204 0.000038230 0.000019659 -0.000007913 -0.000043444 0.000046335 -0.000039246 0.000028402 -0.000023180 0.000026271 -0.000004521 -0.000030045 0.000064014 0.000003813 0.000031429 -0.000014472 -0.000011049 -0.000018362 -0.000005023 -0.000011516 0.000030296 0.000031223 -0.000061427 -0.000008340 0.000046013 -0.000006685 -0.000047498 0.000006618 -0.000012804 -0.000004033 -0.000002877 0.000008134 -0.000003143 0.000111325 -0.000023416 -0.000053088 0.000040619 -0.000009719 0.000080102 -0.000064261 0.000000391 -0.000002155 -0.000023652 0.000010235 -0.000036740 -0.000091918 -0.000020493 0.000045151 -0.000042296 -0.000006143 -0.000043772 0.000077024 0.000020451 -0.000038566 -0.000004857 0.000017388 -0.000044286 -0.000010117 0.000024306 -0.000017504 0.000003646 0.000009486 -0.000024586 -0.000013382 0.000003888 0.000003570 -0.000008120 0.000004231 0.000047652 -0.000018903 -0.000000534 -0.000001416 0.000012856 0.000001710 0.000007274 -0.000000493 0.000007239 0.000016254 0.000014764 -0.000001002 0.000003356 0.000020524 -0.000003894 0.000019170 0.000020043 0.000008402 -0.000017735 -0.000007193 0.000003272 -0.000014575 -0.000002237 0.000001539 -0.000000652 -0.000020602 0.000004111 0.000009055 -0.000021097 -0.000000818 0.000002887 -0.000027791 -0.000009124 0.000009854 -0.000016686 0.000002551 298.1855999999998 AuxInfo=1/0/N:23,21,22,15,16,19,20,14,12,9,10,18,11,8,7,13,17,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:40OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;;s1s9;s8;s4s6s10;s11s12;s10;s10;s2s5s8;s3;s15s18;s16s18;s1;s2;s3;s9;s6;s12;s14;s15;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000178369 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1855999999998 0 1 AuxInfo=1/0/N:23,21,22,15,16,19,20,14,12,9,10,18,11,8,7,13,17,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:40OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;;s1s9;s8;s4s6s10;s11s12;s10;s10;s2s5s8;s3;s15s18;s16s18;s1;s2;s3;s9;s6;s12;s14;s15;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5097.inp" -scrdir="/scratch/" chk=000178369-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 000178369 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000171 0.000038 0.032961 0.009417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.264014e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1792.7991508081 264 620 264 83 83 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 40 40 40 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 0 0 0 298.1855999999998 AuxInfo=1/0/N:23,21,22,15,16,19,20,14,12,9,10,18,11,8,7,13,17,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:40OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;;s1s9;s8;s4s6s10;s11s12;s10;s10;s2s5s8;s3;s15s18;s16s18;s1;s2;s3;s9;s6;s12;s14;s15;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.389345 0.000000 10.983826 9.393178 0.000000 4.691430 6.534022 6.463774 0.000000 6.523572 2.318577 7.078997 4.999026 0.000000 4.837165 4.263153 6.501197 2.351784 2.666771 0.000000 3.677506 3.751430 7.907685 2.975301 2.980389 1.406530 0.000000 4.226003 2.397343 8.680721 4.407159 2.448447 2.450979 1.450197 0.000000 2.363724 4.866919 8.755926 2.868701 4.389496 2.473726 1.414339 2.471777 0.000000 6.749886 6.307290 4.238133 2.424637 4.178021 2.453325 3.817192 4.869178 4.526384 0.000000 1.395720 5.012421 10.147649 4.221137 5.168619 3.753501 2.449682 2.833296 1.412103 5.927886 0.000000 3.735023 2.738186 10.089661 5.369492 3.701423 3.741132 2.469446 1.419761 2.824386 6.193038 2.426397 0.000000 5.246261 5.651771 5.740746 1.272868 3.876413 1.399342 2.528634 3.796590 3.042720 1.503754 4.452155 4.991360 0.000000 2.488863 4.138438 10.768399 5.323891 4.909760 4.268622 2.862817 2.468803 2.471833 6.659674 1.423162 1.401631 5.280171 0.000000 7.483089 7.719430 3.751964 2.812234 5.591459 3.730030 5.003339 6.180061 5.454834 1.417267 6.863736 7.447160 2.488076 7.764023 0.000000 7.665361 5.897644 3.681399 3.739232 3.599019 2.917406 4.304929 4.999368 5.329847 1.425650 6.661527 6.409717 2.596398 7.141617 2.442087 0.000000 5.697435 1.393626 8.234848 5.179553 1.275791 2.878869 2.546746 1.471456 3.827819 4.938581 4.304560 2.503535 4.261470 3.803811 6.344885 4.640146 0.000000 9.585270 8.314002 1.398942 5.079292 5.999122 5.151973 6.556663 7.403897 7.365695 2.842534 8.761914 8.798793 4.343655 9.419427 2.437642 2.446368 7.082410 0.000000 8.887330 8.622611 2.495571 4.219626 6.374265 4.917566 6.262505 7.331694 6.823117 2.466044 8.234948 8.658401 3.805465 9.076557 1.407597 2.833933 7.294564 1.418816 0.000000 9.036028 7.020723 2.380689 4.882452 4.703649 4.320387 5.708390 6.354158 6.715723 2.457966 8.059416 7.771438 3.867940 8.540229 2.815177 1.403772 5.854610 1.418907 2.457837 0.000000 1.466992 7.022888 12.424043 6.158417 7.558021 6.167477 4.902817 5.141305 3.715429 8.186313 2.455534 4.284903 6.683326 2.884864 8.948251 9.045204 6.579898 11.026753 10.351535 10.430028 0.000000 7.852890 1.480716 9.363492 7.532208 2.693216 5.185645 4.977188 3.752601 6.209968 6.866495 6.468103 4.218722 6.501876 5.618376 8.276042 6.161015 2.433569 8.447418 8.986051 7.066305 8.503100 0.000000 11.764507 10.734978 1.466611 7.109712 8.416492 7.550388 8.945306 9.847726 9.645042 5.148769 11.055193 11.234961 6.603057 11.801375 4.297642 4.897688 9.526473 2.452983 2.891239 3.726397 13.225692 10.777749 0.000000 2.562974 5.853832 8.451950 2.142147 5.077402 2.722095 2.172381 3.462977 1.090793 4.238359 2.174994 3.915127 2.747878 3.456962 4.920418 5.283343 4.714146 7.053329 6.324361 6.605290 4.027869 7.137412 9.202766 0.000000 5.688542 3.732608 6.172431 3.260280 1.772848 1.035522 2.041287 2.508703 3.345493 2.581671 4.490943 3.922054 2.104355 4.739747 3.988557 2.491096 2.357191 4.909108 4.967466 3.851514 6.943667 4.427008 7.359510 3.731836 0.000000 4.643456 2.328631 10.746222 6.404117 3.959980 4.607243 3.451931 2.159517 3.917277 7.027208 3.423949 1.093021 5.928259 2.165802 8.337265 7.075414 2.684249 9.507394 9.487510 8.386428 4.954836 3.728571 11.958703 5.008052 4.599424 0.000000 2.786948 4.748156 11.860376 6.336373 5.846985 5.361252 3.955622 3.452174 3.467693 7.749403 2.203178 2.164769 6.357983 1.092835 8.836786 8.228345 4.667985 10.512248 10.159239 9.625015 2.587618 6.195699 12.892910 4.367529 5.809739 2.492787 0.000000 7.062367 8.211883 4.666556 2.417292 6.229292 4.014289 5.105262 6.422066 5.266602 2.154880 6.636080 7.573375 2.627776 7.691283 1.095030 3.423531 6.818878 3.439079 2.181855 3.909884 8.525018 8.919800 4.976265 4.545296 4.514167 8.541309 8.727079 0.000000 7.477656 4.896533 4.523328 4.140272 2.578889 2.644910 3.895924 4.300616 5.114293 2.210202 6.338509 5.718917 2.879359 6.611503 3.452098 1.095929 3.712033 3.422302 3.929182 2.142743 8.780854 5.077604 5.839271 5.293838 1.877677 6.270443 7.674364 4.348746 0.000000 9.530432 9.687538 2.790120 4.842362 7.454952 5.868247 7.167296 8.308460 7.594670 3.449181 8.996847 9.601229 4.655548 9.929101 2.167488 3.927754 8.346422 2.195348 1.093923 3.457040 10.996864 10.076724 2.591115 6.983823 6.003488 10.467964 10.998912 2.508816 5.023096 0.000000 9.811466 7.067602 2.558390 5.868210 4.807063 4.999063 6.330140 6.770097 7.458516 3.457172 8.747958 8.185167 4.772885 9.085836 3.908916 2.182185 6.045681 2.166795 3.438896 1.093988 11.165336 6.882794 4.022243 7.462972 4.346671 8.682216 10.151447 5.003746 2.477681 4.350320 0.000000 2.133998 6.895373 12.777079 6.641680 7.617426 6.448722 5.141437 5.199004 4.090768 8.557196 2.783338 4.216783 7.071270 2.875443 9.384772 9.337378 6.578492 11.388015 10.775361 10.727939 1.106832 8.357242 13.626045 4.528353 7.152203 4.755927 2.386753 9.016982 9.005185 11.457215 11.416598 0.000000 2.047335 8.084485 12.930882 6.526539 8.491683 6.882675 5.712209 6.114954 4.410213 8.717084 3.325232 5.347988 7.219940 3.955396 9.338650 9.689919 7.573279 11.532717 10.745747 11.048553 1.099404 9.565148 13.636223 4.480659 7.732977 6.049657 3.681680 8.799642 9.524464 11.303319 11.846102 1.804535 0.000000 2.134252 6.891296 12.772682 6.640828 7.616182 6.448535 5.140691 5.197130 4.090497 8.555030 2.782058 4.213843 7.070113 2.872217 9.384006 9.332865 6.576194 11.384306 10.773650 10.722913 1.106805 8.353323 13.622879 4.528990 7.152510 4.752359 2.382107 9.018050 8.999223 11.456396 11.410248 1.810964 1.804454 0.000000 8.229837 2.131947 8.913015 7.531556 2.665100 5.206580 5.177114 4.095306 6.463906 6.667908 6.845653 4.723798 6.445491 6.104374 8.051288 5.860608 2.725003 8.059096 8.673889 6.669564 8.958901 1.102805 10.337680 7.326288 4.375377 4.347050 6.744024 8.753281 4.780434 9.762848 6.418709 8.936514 9.998682 8.750507 0.000000 8.232394 2.131739 8.947536 7.550773 2.684173 5.223759 5.188022 4.101038 6.472349 6.694643 6.848614 4.721657 6.466723 6.102324 8.077179 5.893435 2.734679 8.091999 8.702864 6.704856 8.957212 1.102886 10.370375 7.337172 4.393660 4.339066 6.738197 8.775941 4.816482 9.790912 6.457201 8.748715 9.998311 8.930711 1.796952 0.000000 8.335032 2.054416 10.443503 8.483238 3.761464 6.156458 5.789965 4.451547 6.919550 7.939372 6.985528 4.607620 7.505199 5.962653 9.352552 7.258954 3.310037 9.543381 10.082230 8.158402 8.819944 1.098971 11.864286 7.907123 5.460107 3.882274 6.367212 9.969469 6.176328 11.172191 7.946228 8.600912 9.907451 8.593337 1.816786 1.816354 0.000000 11.641276 10.975865 2.133731 6.981486 8.674148 7.618344 8.986087 9.959289 9.595894 5.202437 11.002115 11.320308 6.589073 11.812593 4.224694 5.130283 9.732977 2.777781 2.878366 4.096721 13.103059 11.099237 1.107011 9.089906 7.516581 12.085607 12.896768 4.772835 6.115634 2.386136 4.520522 13.586837 13.464849 13.463253 10.608716 10.792083 12.188028 0.000000 11.643888 10.971642 2.133755 6.983512 8.667410 7.615101 8.984342 9.956580 9.596308 5.201258 11.003197 11.318710 6.588415 11.812675 4.223651 5.129116 9.728341 2.776935 2.877397 4.095733 13.105964 11.093327 1.106984 9.091337 7.510581 12.083402 12.897302 4.772156 6.114741 2.385623 4.519759 13.468071 13.469032 13.586799 10.753025 10.632401 12.184624 1.809919 0.000000 12.802216 11.433883 2.048914 8.169922 9.122635 8.478006 9.881885 10.709639 10.645709 6.125372 12.051425 12.112808 7.604526 12.744343 5.362296 5.715182 10.283662 3.326535 3.962597 4.429204 14.259096 11.357135 1.099576 10.244449 8.204129 12.788147 13.837162 6.071622 6.571946 3.685111 4.483369 14.642782 14.694215 14.638995 10.877848 10.911567 12.426814 1.804942 1.804935 0.000000 C17H17NO5 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 0 0 0 298.1855999999998 AuxInfo=1/0/N:23,21,22,15,16,19,20,14,12,9,10,18,11,8,7,13,17,6,4,5,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:40OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;;s1s9;s8;s4s6s10;s11s12;s10;s10;s2s5s8;s3;s15s18;s16s18;s1;s2;s3;s9;s6;s12;s14;s15;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3997816 0.1174680 0.0909524 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= 14878 NPrTT= 76779 LenC2= 11871 LenP2D= 36987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.06D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 248 248 248 249 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1087.15883619926 -1087.15369801618 0.005138183084 -1086.87865057108 0.275047445096 -1087.30173313326 -0.423082562180 -1087.42915120659 -0.127418073333 -1087.48254255519 -0.053391348600 -1087.52695454807 -0.044411992878 -1087.53101961764 -0.004065069562 -1087.53214492676 -0.001125309127 -1087.53234909985 -0.000204173084 -1087.53237876041 -0.000029660561 -1087.53238455404 -0.000005793636 -1087.53246392369 -0.000079369647 -1087.53246372563 0.000000198059 -1087.53246423721 -0.000000511582 -1087.53246428943 -0.000000052218 -1087.53246433892 -0.000000049487 -1087.53246434268 -0.000000003765 -1087.53246434275 -0.000000000062 -1087.53246434278 -0.000000000030 -1087.53246434 20 1.082405694110e+03 -6.126365208061e+03 2.163627898800e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134393. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 8.97D+02 1.57D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.72D+02 3.59D+00. 120 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 9.47D-01 8.19D-02. 120 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 4.30D-04 1.97D-03. 93 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 8.83D-08 2.53D-05. 22 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 8.63D-12 2.32D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.07D-15 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 597 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.962 18.439 257.717 0.136 -0.140 95.902 642.320 60.729 547.496 0.404 -0.450 145.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3518.300S 2017-09-13T21:52:29.000+02:00 -18.81282 -18.80140 -18.79931 -18.76753 -18.73003 -14.02724 -10.03662 -10.00076 -9.97654 -9.97143 -9.96679 -9.95644 -9.95552 -9.95511 -9.92675 -9.92016 -9.91392 -9.91355 -9.91200 -9.91009 -9.90800 -9.90666 -9.89793 -1.01419 -0.97803 -0.97499 -0.94350 -0.93364 -0.85730 -0.78416 -0.77703 -0.71385 -0.70315 -0.68695 -0.67856 -0.66867 -0.64201 -0.64004 -0.59381 -0.57262 -0.55598 -0.54553 -0.52846 -0.51646 -0.49030 -0.48301 -0.47362 -0.46403 -0.44248 -0.44173 -0.42930 -0.42143 -0.41951 -0.41751 -0.40890 -0.40147 -0.39479 -0.38568 -0.38472 -0.37903 -0.37530 -0.37077 -0.36389 -0.36044 -0.35952 -0.34279 -0.33986 -0.33380 -0.32974 -0.31498 -0.30957 -0.29696 -0.28562 -0.28243 -0.27655 -0.26711 -0.25889 -0.24188 -0.23215 -0.20638 -0.20227 -0.19923 -0.19459 -0.08750 -0.06650 -0.04063 -0.02882 0.00784 0.02791 0.03672 0.03856 0.03975 0.08276 0.08694 0.08913 0.09673 0.10192 0.10968 0.11904 0.12331 0.13538 0.14273 0.15041 0.15633 0.16015 0.16396 0.16457 0.16495 0.16919 0.17511 0.17621 0.18010 0.18895 0.19083 0.19536 0.20292 0.21112 0.21844 0.21974 0.22715 0.22749 0.23190 0.24392 0.25020 0.25725 0.26191 0.26389 0.27802 0.27876 0.28274 0.28791 0.29045 0.29555 0.30008 0.30497 0.30673 0.31430 0.31582 0.31614 0.33300 0.33752 0.34259 0.34861 0.35006 0.36300 0.36607 0.37631 0.37830 0.38231 0.38796 0.39260 0.39739 0.39885 0.40395 0.40882 0.41290 0.41933 0.42420 0.42673 0.42891 0.43682 0.44977 0.46389 0.47333 0.47489 0.47933 0.49535 0.50869 0.52001 0.53724 0.53960 0.54939 0.58669 0.59092 0.60404 0.61003 0.62439 0.62489 0.64315 0.65088 0.66200 0.67908 0.69637 0.70090 0.71720 0.73486 0.73820 0.76657 0.76773 0.77835 0.78636 0.79261 0.80608 0.81493 0.82537 0.83650 0.85144 0.86319 0.88165 0.89173 0.90417 0.92192 0.92621 0.94982 0.96540 0.97826 0.99461 1.00977 1.01905 1.03363 1.04093 1.04111 1.04199 1.05051 1.06085 1.06778 1.07753 1.08288 1.10508 1.11256 1.12701 1.14920 1.16349 1.17225 1.19217 1.21786 1.24798 1.25664 1.29631 1.32394 1.35977 1.37586 1.41547 1.46464 1.48633 1.50030 1.72270 1.74441 1.76787 1.77540 1.79263 22.25076 22.32136 22.49147 22.50402 22.50713 22.50787 22.51548 22.56647 22.57274 22.58395 22.61196 22.67701 22.69260 22.72462 22.72549 22.78121 22.78722 31.54512 41.51220 41.55005 41.55049 41.56182 41.57843 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 38 39 40 O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.250135 -0.286229 -0.260778 -0.277472 -0.330486 -0.503755 0.395067 -0.001832 -0.484019 0.235987 0.361732 -0.306510 0.126946 -0.379697 -0.345442 -0.292566 0.219703 0.335597 -0.360484 -0.388603 -0.535722 -0.497845 -0.537258 0.339390 0.378941 0.269939 0.245263 0.274219 0.246661 0.243352 0.252650 0.223973 0.250084 0.223878 0.243238 0.242859 0.233129 0.224820 0.224810 0.246595 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 O O O O O N C C C C C C C C C C C C C C C C C -0.250135 -0.286229 -0.260778 -0.277472 -0.330486 -0.124814 0.395067 -0.001832 -0.144629 0.235987 0.361732 -0.036571 0.126946 -0.134434 -0.071223 -0.045906 0.219703 0.335597 -0.117133 -0.135953 0.162213 0.221381 0.158967 0.00000 -5.42539913e-01 8.09604028e-01 -8.89885448e-04 3.81962089e+02 1.84386873e+01 2.57716694e+02 1.35779481e-01 -1.40272961e-01 9.59021305e+01 -0.0007 -0.0002 0.0005 2.4548 5.9553 6.3795 26.8228 27.9495 53.1252 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7451 27.8691 53.1247 57.4253 73.3432 81.9238 96.8822 106.5451 126.8531 134.6040 141.7448 149.7007 156.8545 191.6908 219.2928 225.8450 244.3720 256.2680 273.8344 310.0514 311.3201 326.6552 333.1089 346.3006 389.7582 413.8025 460.0570 470.1758 502.4075 506.8506 529.8875 565.4344 600.6961 618.1771 628.6817 630.9774 679.7243 684.8157 725.1022 752.9438 756.5511 760.7720 779.1230 811.8160 818.2219 842.9847 862.8566 896.0532 906.8881 931.3016 932.3869 965.4120 966.4657 984.7233 987.8529 1000.6756 1007.5755 1057.5476 1089.8853 1111.1249 1111.6028 1114.0888 1119.7106 1144.9113 1149.5506 1155.0196 1159.7146 1181.9560 1195.7771 1232.4558 1243.7051 1264.4885 1275.7490 1291.2747 1322.6136 1373.4992 1393.1846 1422.4020 1426.8956 1434.6514 1436.8636 1447.2195 1452.5680 1464.0070 1468.1703 1468.3506 1468.8464 1470.9356 1473.3647 1500.7347 1513.4900 1554.6141 1570.1221 1582.8069 1613.9760 1625.9828 1651.2192 2965.3974 2966.0126 3005.2662 3055.4517 3056.9686 3107.2220 3129.0109 3130.9183 3132.8784 3147.6896 3148.7980 3162.9996 3166.0970 3170.0904 3183.6993 3195.3029 3277.5763 3.5128 5.7865 5.5114 5.5215 3.7266 3.7538 4.0795 1.2738 4.1662 5.1208 3.5094 5.5316 3.5381 4.2794 1.2121 1.2836 3.6958 3.0794 5.1244 4.9499 6.1602 5.0750 7.7967 5.4712 6.6778 2.9247 3.1741 6.1845 4.7467 2.9086 4.9284 6.7911 5.4659 6.7017 5.2563 7.0203 4.2620 4.0241 6.5701 3.5736 6.0224 4.5151 6.1420 1.5462 1.3034 1.7943 7.2355 1.1957 6.6628 1.4314 7.6188 1.3401 1.3299 8.9178 1.3504 2.9025 3.3222 5.5624 3.4293 1.2587 1.2600 1.2593 1.3493 1.4506 1.4851 1.6935 1.3395 1.3294 1.9762 2.1052 2.5867 4.1012 2.3742 2.1870 1.4424 5.2097 6.2354 1.5007 3.8899 1.2780 1.2170 2.3854 1.0497 1.1708 1.0498 2.2143 1.0514 1.1386 1.0806 2.6274 3.1692 7.7981 7.3667 5.5507 4.4690 5.7409 2.4791 1.0327 1.0327 1.0295 1.1041 1.1042 1.1046 1.0998 1.0998 1.0900 1.0877 1.1048 1.0875 1.0956 1.0957 1.0964 1.0928 1.0806 0.0015 0.0026 0.0092 0.0107 0.0118 0.0148 0.0226 0.0085 0.0395 0.0547 0.0415 0.0730 0.0513 0.0926 0.0343 0.0386 0.1300 0.1192 0.2264 0.2804 0.3518 0.3191 0.5097 0.3866 0.5977 0.2951 0.3958 0.8055 0.7059 0.4402 0.8153 1.2793 1.1620 1.5089 1.2240 1.6468 1.1602 1.1119 2.0353 1.1936 2.0309 1.5397 2.1967 0.6004 0.5141 0.7513 3.1739 0.5657 3.2286 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