Gaussian 09 GINC-KIMIK2066 CBGUSER 000077268 EM64L-G09RevD.01 9-Jun-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 202.1445999999999 0 1 AuxInfo=1/0/N:9,10,16,4,5,15,13,14,11,12,7,8,6,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NCCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s6;s1s7;s4;s5;s7;s8;s11;s12s13;s1;s15;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9063.inp" -scrdir="/scratch/" chk=000077268.chk nprocshared=4 mem=3GB #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 000077268 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 8 15 6 4 5 6 9 17 18 10 19 20 7 8 11 12 21 22 23 24 25 26 13 27 14 28 14 29 30 16 31 32 33 34 35 1.363 1.4258 1.2373 1.4561 1.4612 1.406 1.5148 1.0958 1.0952 1.5148 1.0921 1.0961 1.4564 1.3949 1.3949 1.3948 1.0946 1.0952 1.0944 1.0952 1.0912 1.0947 1.3949 1.087 1.3949 1.0866 1.3947 1.0861 1.0861 1.5138 1.0968 1.0954 1.0936 1.0949 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 3 3 3 9 9 17 3 3 3 10 10 19 2 2 3 6 6 8 1 1 7 4 4 4 21 21 22 5 5 5 24 24 25 7 7 13 8 8 14 11 11 14 12 12 13 1 1 1 16 16 31 15 15 15 33 33 34 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 5 6 6 9 17 18 17 18 18 10 19 20 19 20 20 3 7 7 8 11 11 7 12 12 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 14 28 28 14 29 29 13 30 30 16 31 32 31 32 32 33 34 35 34 35 35 117.007 115.6712 122.1628 122.1661 111.489 108.419 109.7251 108.7145 110.9789 107.386 111.4935 110.7848 108.9352 109.1249 110.1385 106.2297 124.2348 116.8886 118.8726 120.8883 119.1182 119.9935 120.8738 119.1266 119.9996 111.2546 111.1586 110.3718 107.6928 108.0671 108.1682 110.9728 112.7161 110.0984 107.2549 107.7431 107.8621 119.999 120.7701 119.2266 120.0036 120.8742 119.1198 120.0042 119.9906 120.005 120.0001 120.0105 119.9892 109.0079 111.2515 108.8614 109.2791 109.7264 108.6988 110.954 110.6747 110.5431 108.865 108.7737 106.917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 8 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 3 3 6 6 11 11 6 6 8 8 1 1 7 7 7 7 27 27 8 8 28 28 11 11 29 29 1 1 1 31 31 31 32 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 8 8 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 7 12 16 31 32 9 17 18 9 17 18 10 19 20 10 19 20 2 7 2 7 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8 11 8 11 1 12 1 12 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 33 34 35 33 34 35 33 34 35 120.0683 -59.9904 -150.6068 -30.032 89.7277 89.9954 -150.3646 -33.3655 -90.004 29.636 146.6352 89.9991 -148.2593 -31.7554 -90.0015 31.74 148.244 -0.0011 179.2535 179.9996 -0.7458 -61.7757 58.2385 178.2635 178.7593 -61.2264 58.7986 60.869 -179.1167 -59.0917 -61.0737 59.248 179.7302 176.2284 -63.4498 57.0323 59.9814 -179.6968 -59.2146 89.2438 -90.6878 -90.0653 90.0031 -0.0035 -179.9442 179.9275 -0.0133 179.9438 0.7103 0.0116 -179.2219 -179.9299 -0.4961 0.0119 179.4457 -0.0086 -179.8125 179.2367 -0.5671 -0.0089 179.8307 -179.4526 0.387 0.0072 -179.8324 179.8111 -0.0286 -178.7141 -57.7449 60.5201 59.5074 -179.5234 -61.2583 -59.5861 61.3831 179.6481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8499 LenP2D= 28082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.12D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00322 0.00433 0.00573 0.00573 0.00946 0.01001 0.01283 0.01722 0.01817 0.02066 0.02149 0.02154 0.02158 0.02160 0.02168 0.02203 0.02256 0.02791 0.04266 0.04401 0.04675 0.05446 0.05520 0.05634 0.05662 0.05668 0.05729 0.05754 0.05799 0.05804 0.05823 0.09496 0.09653 0.11120 0.12835 0.12969 0.13833 0.15037 0.15770 0.15933 0.15995 0.16000 0.16000 0.16004 0.16007 0.16016 0.16028 0.16056 0.16132 0.16364 0.21621 0.21854 0.22080 0.22261 0.22393 0.23004 0.23402 0.24337 0.25130 0.25297 0.25965 0.30462 0.30881 0.30924 0.32092 0.33471 0.34042 0.34087 0.34157 0.34191 0.34213 0.34228 0.34240 0.34277 0.34288 0.34327 0.34371 0.34398 0.34553 0.34828 0.35146 0.35259 0.35276 0.35496 0.36043 0.36208 0.37279 0.38910 0.39627 0.42488 0.42976 0.45519 0.46287 0.46956 0.47928 0.48902 0.52669 0.88316 RFO step: Lambda=-3.53772795D-08. 1 2 0.00071827 0.00000062 0.00000062 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.65777 2.79090 2.41189 2.80212 2.79443 2.61864 2.91746 2.08524 2.09013 2.91965 2.07900 2.09215 2.86768 2.69173 2.67139 2.67739 2.08955 2.08426 2.08967 2.08848 2.08675 2.08986 2.67057 2.06990 2.67030 2.06690 2.66770 2.06862 2.07072 2.88460 2.09723 2.09576 2.08858 2.08439 2.08554 2.06209 2.05110 2.05835 2.17352 1.95841 1.87927 1.88700 1.91121 1.93305 1.89301 1.96854 1.90422 1.88233 1.92241 1.92172 1.86109 2.12481 2.08409 2.07337 2.14024 2.06558 2.06935 2.01752 2.16116 2.10450 1.94615 1.91795 1.92572 1.89272 1.88761 1.89242 1.94468 1.92810 1.92637 1.88821 1.88510 1.88974 2.11744 2.06573 2.09983 2.08880 2.10879 2.08559 2.08381 2.09695 2.10234 2.10212 2.08297 2.09806 1.86281 1.91281 1.90643 1.94177 1.94346 1.89612 1.92124 1.92947 1.93248 1.89571 1.89334 1.89066 -3.03410 0.10699 3.07301 -1.10554 0.96990 1.60025 -2.57861 -0.53662 -1.56251 0.54182 2.58380 1.45534 -2.68557 -0.67054 -1.66355 0.47872 2.49375 -0.05915 3.12863 3.05966 -0.03575 -1.02808 1.07119 -3.12612 -3.11383 -1.01457 1.07131 1.08246 -3.10147 -1.01559 -0.99640 1.10302 -3.09075 -3.12847 -1.02904 1.06037 1.10708 -3.07668 -0.98727 1.91553 -1.08831 -1.27115 2.00819 0.11972 -3.02138 3.12327 -0.01783 3.03926 -0.08154 0.02973 -3.09107 3.14079 -0.00454 -0.00134 3.13652 -0.02214 3.13422 3.09825 -0.02856 0.00930 -3.14067 -3.12860 0.00461 0.00220 -3.13093 3.12897 -0.00416 -3.14152 -1.04712 1.04828 1.05567 -3.13311 -1.03772 -1.06231 1.03210 3.12749 -0.00002 -0.00001 0.00006 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00011 0.00009 0.00004 -0.00010 0.00000 0.00007 -0.00004 0.00001 0.00004 -0.00005 0.00002 0.00004 -0.00004 -0.00002 -0.00002 -0.00004 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00006 0.00000 0.00005 0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00003 0.00001 0.00002 -0.00009 0.00003 0.00002 -0.00005 0.00006 -0.00001 0.00006 -0.00001 -0.00002 -0.00009 -0.00001 -0.00005 0.00005 -0.00001 0.00003 -0.00001 -0.00001 0.00008 -0.00007 0.00000 -0.00005 0.00009 0.00005 0.00004 -0.00009 0.00007 0.00002 -0.00001 -0.00002 -0.00004 -0.00003 0.00001 0.00004 0.00003 -0.00004 -0.00005 0.00001 -0.00003 0.00004 -0.00002 0.00006 0.00004 -0.00010 -0.00003 -0.00004 0.00007 -0.00001 -0.00009 0.00010 0.00008 -0.00009 0.00003 0.00007 -0.00004 -0.00005 -0.00003 -0.00005 0.00016 -0.00003 -0.00002 -0.00004 0.00014 0.00008 -0.00006 0.00002 -0.00007 -0.00045 -0.00043 -0.00051 -0.00011 -0.00009 -0.00017 -0.00038 -0.00043 -0.00045 -0.00075 -0.00080 -0.00081 0.00002 -0.00016 0.00039 0.00021 -0.00015 -0.00011 -0.00014 -0.00016 -0.00013 -0.00015 -0.00004 0.00000 -0.00003 0.00033 0.00031 0.00038 0.00041 0.00039 0.00046 0.00041 0.00039 0.00046 -0.00056 -0.00084 -0.00039 -0.00066 -0.00026 -0.00021 0.00000 0.00005 0.00023 0.00028 -0.00002 0.00002 0.00001 -0.00004 -0.00005 -0.00009 -0.00001 -0.00006 -0.00006 -0.00010 0.00001 0.00001 0.00006 0.00006 0.00002 0.00002 0.00006 0.00006 0.00116 0.00108 0.00110 0.00118 0.00109 0.00112 0.00122 0.00114 0.00116 0.00001 -0.00003 0.00004 -0.00005 0.00004 -0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00008 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00009 -0.00004 -0.00007 0.00009 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00002 -0.00005 0.00009 -0.00006 0.00002 0.00000 0.00001 -0.00007 0.00005 0.00002 0.00009 -0.00007 -0.00004 -0.00004 0.00005 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00004 0.00003 0.00001 0.00005 -0.00009 0.00004 0.00002 -0.00007 0.00004 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00011 0.00002 0.00008 0.00004 -0.00001 -0.00002 -0.00008 -0.00011 0.00012 -0.00001 0.00003 0.00005 0.00035 0.00058 -0.00051 -0.00052 -0.00048 0.00012 0.00016 0.00018 -0.00046 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0.00193 0.00202 2.65766 2.79095 2.41197 2.80198 2.79447 2.61871 2.91745 2.08525 2.09018 2.91959 2.07900 2.09219 2.86765 2.69170 2.67141 2.67742 2.08958 2.08429 2.08969 2.08851 2.08679 2.08987 2.67061 2.06991 2.67033 2.06693 2.66770 2.06863 2.07073 2.88453 2.09728 2.09579 2.08860 2.08442 2.08555 2.06209 2.05110 2.05830 2.17356 1.95846 1.87929 1.88703 1.91121 1.93301 1.89294 1.96848 1.90425 1.88232 1.92243 1.92175 1.86109 2.12474 2.08422 2.07332 2.14033 2.06546 2.06939 2.01753 2.16125 2.10441 1.94621 1.91798 1.92568 1.89272 1.88759 1.89240 1.94467 1.92813 1.92636 1.88821 1.88508 1.88976 2.11747 2.06568 2.09985 2.08889 2.10876 2.08553 2.08378 2.09688 2.10243 2.10209 2.08288 2.09818 1.86278 1.91274 1.90654 1.94188 1.94340 1.89606 1.92112 1.92930 1.93276 1.89567 1.89336 1.89067 -3.03361 0.10765 3.07244 -1.10604 0.96935 1.59992 -2.57888 -0.53696 -1.56308 0.54131 2.58323 1.45514 -2.68578 -0.67073 -1.66350 0.47877 2.49381 -0.05904 3.12846 3.05951 -0.03617 -1.02825 1.07107 -3.12627 -3.11406 -1.01474 1.07110 1.08233 -3.10153 -1.01569 -0.99581 1.10362 -3.09011 -3.12789 -1.02845 1.06099 1.10764 -3.07611 -0.98666 1.91571 -1.08816 -1.27071 2.00861 0.11962 -3.02165 3.12319 -0.01808 3.03946 -0.08133 0.02990 -3.09089 3.14075 -0.00444 -0.00120 3.13680 -0.02212 3.13415 3.09827 -0.02865 0.00936 -3.14063 -3.12869 0.00450 0.00207 -3.13106 3.12893 -0.00419 -3.13945 -1.04527 1.05021 1.05778 -3.13122 -1.03574 -1.06016 1.03403 3.12951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.005367 0.000718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.035124e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 8 15 6 4 5 6 9 17 18 10 19 20 7 8 11 12 21 22 23 24 25 26 13 27 14 28 14 29 30 16 31 32 33 34 35 1.4064 1.4769 1.2763 1.4828 1.4788 1.3857 1.5439 1.1035 1.106 1.545 1.1002 1.1071 1.5175 1.4244 1.4136 1.4168 1.1057 1.1029 1.1058 1.1052 1.1043 1.1059 1.4132 1.0953 1.4131 1.0938 1.4117 1.0947 1.0958 1.5265 1.1098 1.109 1.1052 1.103 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 4 4 5 3 3 3 9 9 17 3 3 3 10 10 19 2 2 3 6 6 8 1 1 7 4 4 4 21 21 22 5 5 5 24 24 25 7 7 13 8 8 14 11 11 14 12 12 13 1 1 1 16 16 31 15 15 15 33 33 34 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 5 6 6 9 17 18 17 18 18 10 19 20 19 20 20 3 7 7 8 11 11 7 12 12 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 14 28 28 14 29 29 13 30 30 16 31 32 31 32 32 33 34 35 34 35 35 118.1493 117.5196 117.9348 124.5333 112.2084 107.674 108.1169 109.5041 110.7557 108.4615 112.7891 109.1038 107.8495 110.1463 110.1064 106.6327 121.7429 119.4096 118.7952 122.6268 118.3491 118.5651 115.5954 123.8254 120.5792 111.5063 109.8907 110.3358 108.4449 108.1523 108.428 111.4221 110.4721 110.3731 108.1866 108.0085 108.274 121.3206 118.3574 120.3112 119.6797 120.8245 119.4954 119.3934 120.1461 120.4551 120.4426 119.3455 120.2102 106.7313 109.5961 109.2306 111.2553 111.3518 108.6397 110.0787 110.5502 110.7227 108.6159 108.4806 108.327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 8 8 8 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 3 3 6 6 11 11 6 6 8 8 1 1 7 7 7 7 27 27 8 8 28 28 11 11 29 29 1 1 1 31 31 31 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 8 8 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 7 12 16 31 32 9 17 18 9 17 18 10 19 20 10 19 20 2 7 2 7 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8 11 8 11 1 12 1 12 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 33 34 35 33 34 35 33 34 -173.8409 6.1298 176.0703 -63.343 55.5715 91.6874 -147.7432 -30.7463 -89.5254 31.044 148.041 83.385 -153.8721 -38.4192 -95.3143 27.4285 142.8814 -3.3889 179.2576 175.3055 -2.048 -58.9044 61.3745 -179.1134 -178.4092 -58.1303 61.3818 62.0202 -177.7009 -58.1888 -57.0897 63.1986 -177.0872 -179.2479 -58.9597 60.7546 63.431 -176.2808 -56.5665 109.7518 -62.3554 -72.8317 115.0611 6.8593 -173.1124 178.9503 -1.0214 174.1367 -4.6719 1.7033 -177.1053 179.954 -0.2602 -0.0767 179.7092 -1.2688 179.5778 177.5168 -1.6366 0.5329 -179.9474 -179.2558 0.2639 0.1262 -179.3893 179.277 -0.2385 -179.9959 -59.9954 60.0618 60.4853 -179.5141 -59.4569 -60.8658 59.1347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:9,10,16,4,5,15,13,14,11,12,7,8,6,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NCCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s6;s1s7;s4;s5;s7;s8;s11;s12s13;s1;s15;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.354711 0.000000 3.484434 2.337795 0.000000 4.561320 2.884859 1.456106 0.000000 3.793003 3.660816 1.461210 2.469579 0.000000 2.843133 1.237344 1.405992 2.505333 2.509864 0.000000 2.398952 2.298256 2.464808 3.822192 2.887431 1.456366 0.000000 1.363023 3.174938 3.329058 4.654049 3.517586 2.480455 1.394928 0.000000 4.516874 3.537543 2.455754 1.514765 3.272843 3.319341 4.573523 5.034848 0.000000 5.015319 4.418329 2.460016 3.273454 1.514785 3.323690 3.514108 4.406066 4.423575 0.000000 3.667222 3.161802 3.304563 4.633204 3.490360 2.458459 1.394942 2.416018 5.652845 3.521588 0.000000 2.377850 4.426365 4.575225 5.963701 4.500265 3.755821 2.416002 1.394836 6.388808 5.150497 2.789671 0.000000 4.152633 4.417043 4.557541 5.947559 4.479120 3.741431 2.416099 2.789718 6.886415 4.417832 1.394944 2.415825 0.000000 3.653467 4.930267 5.077124 6.513258 4.908916 4.246064 2.789813 2.416016 7.200947 5.155580 2.415922 1.394888 1.394665 0.000000 1.425834 4.574877 4.095336 5.095472 3.984619 3.882432 3.464682 2.378207 4.824238 5.285722 4.634631 2.963624 4.960462 4.273046 0.000000 2.393878 4.913875 4.312094 4.915490 4.340719 4.376073 4.432130 3.604526 4.207761 5.807096 5.733494 4.423753 6.280850 5.727004 1.513816 0.000000 5.002628 2.550755 2.080730 1.095835 3.335664 2.617822 4.044785 5.019283 2.135546 3.919787 4.747295 6.340346 6.127408 6.809983 5.763226 5.631912 0.000000 5.423446 3.845464 2.096714 1.095210 2.564146 3.340003 4.520830 5.414816 2.163772 2.984883 5.133395 6.641746 6.414512 7.072899 5.814096 5.635434 1.765667 0.000000 3.128195 3.888553 2.111945 3.345445 1.092081 2.671676 2.529540 2.794239 3.917319 2.138032 3.198978 3.612464 3.933967 4.109096 3.169030 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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AuxInfo=1/0/N:9,10,16,4,5,15,13,14,11,12,7,8,6,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NCCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s6;s1s7;s4;s5;s7;s8;s11;s12s13;s1;s15;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.719567 0.000000 3.174016 2.325983 0.000000 4.331670 2.761913 1.482820 0.000000 3.236331 3.698854 1.478750 2.532146 0.000000 2.854271 1.276316 1.385726 2.458493 2.535784 0.000000 2.395390 2.415362 2.499776 3.856478 2.957423 1.517510 0.000000 1.406431 3.472448 3.282354 4.653104 3.378913 2.581203 1.424401 0.000000 4.353869 3.446468 2.512532 1.543856 3.381366 3.299529 4.629910 5.079627 0.000000 4.581339 4.509354 2.518663 3.310165 1.545011 3.439270 3.717898 4.382993 4.497334 0.000000 3.692207 3.070409 3.529948 4.805130 3.919438 2.517635 1.413639 2.439860 5.799858 4.203305 0.000000 2.490757 4.671005 4.621899 6.033990 4.532353 3.872740 2.467714 1.416812 6.492756 5.311278 2.821285 0.000000 4.234210 4.382744 4.798700 6.149685 4.944062 3.831328 2.464244 2.829921 7.071556 5.154324 1.413204 2.451741 0.000000 3.761329 5.033702 5.235286 6.662837 5.193168 4.352863 2.841126 2.446780 7.359499 5.637903 2.438916 1.413063 1.411687 0.000000 1.476880 5.093028 4.574808 5.632159 4.451109 4.319384 3.750036 2.473677 5.394996 5.788488 4.909968 2.897602 5.147357 4.309127 0.000000 2.410243 5.601636 4.916825 5.643252 4.837101 4.934460 4.788889 3.734623 5.011448 6.305098 6.094713 4.394140 6.529658 5.798864 1.526464 0.000000 4.914580 2.363313 2.099978 1.103461 3.378274 2.546506 4.038199 5.045235 2.176851 3.941649 4.775406 6.391819 6.178590 6.864254 6.276283 6.380058 0.000000 5.075659 3.735229 2.107624 1.106047 2.599122 3.304215 4.566141 5.370330 2.194791 2.962125 5.406299 6.700183 6.724233 7.277521 6.340789 6.320526 1.792746 0.000000 2.496534 3.940504 2.112328 3.411032 1.100159 2.676653 2.538408 2.570429 4.061977 2.183635 3.555188 3.589992 4.347241 4.354800 3.610694 4.227513 4.197252 3.654714 0.000000 3.591340 4.386086 2.101440 2.633355 1.107121 3.333351 3.896573 4.096328 3.077513 2.188333 4.975211 5.267605 5.973429 6.091137 4.592759 4.642768 3.674025 2.520545 1.770125 0.000000 4.126105 4.182424 2.789753 2.204044 3.189930 3.749972 4.858359 5.051476 1.105740 4.419810 6.130802 6.419290 7.300401 7.416179 4.979477 4.422825 3.106600 2.571153 3.769696 2.576039 0.000000 3.981971 3.019834 2.782868 2.181429 3.854667 3.108934 4.380544 4.739717 1.102941 5.111610 5.583534 6.130996 6.808167 7.032385 4.963975 4.588639 2.500232 3.103234 4.315014 3.722912 1.791888 0.000000 5.445727 4.201258 3.464035 2.189265 4.311107 4.248343 5.652698 6.170217 1.105806 5.248434 6.751762 7.585449 8.066114 8.421648 6.438729 5.932808 2.529443 2.529264 5.087755 3.921038 1.790905 1.791751 0.000000 5.385331 4.706614 2.783991 3.072023 2.203577 3.841805 4.446317 5.264906 4.353169 1.105174 4.894897 6.288241 5.971649 6.587377 6.641900 7.013297 3.606301 2.419972 3.109325 2.570587 4.395727 5.116283 4.904138 0.000000 4.702047 4.332710 2.815499 3.795531 2.190861 3.314468 3.326054 4.169355 5.116859 1.104261 3.457608 4.939878 4.343890 5.005384 5.969821 6.712596 4.188565 3.623798 2.524250 3.105178 5.191038 5.580523 5.905005 1.789582 0.000000 5.029950 5.537665 3.467062 4.245320 2.190834 4.398801 4.468490 4.888809 5.270113 1.105908 4.930506 5.650784 5.676744 5.998920 6.050152 6.549260 4.975266 3.796011 2.535046 2.511343 4.997509 5.931140 6.008208 1.788899 1.791165 0.000000 4.554044 2.956899 3.644674 4.706710 4.211746 2.681955 2.160804 3.426506 5.872777 4.250215 1.095346 3.916052 2.181609 3.435196 5.866402 6.945068 4.470330 5.239662 4.115141 5.289706 6.354806 5.724549 6.713690 4.732587 3.407696 5.091149 0.000000 2.769671 5.562530 5.404418 6.781999 5.193714 4.764303 3.462641 2.189013 7.063660 6.060754 3.914929 1.093759 3.437547 2.171398 2.578763 4.095759 7.228535 7.444558 4.169894 5.776499 6.860885 6.669247 8.162803 7.073843 5.799087 6.272620 5.009564 0.000000 5.328520 5.120130 5.660642 6.952024 5.812512 4.695203 3.452364 3.924557 7.976265 5.807347 2.179278 3.445191 1.094665 2.181212 6.219602 7.618031 6.880164 7.471063 5.288254 6.877471 8.264932 7.735130 8.929801 6.560116 4.873850 6.307015 2.515916 4.342141 0.000000 4.655298 6.097722 6.314876 7.751677 6.188615 5.448089 3.936890 3.436584 8.430632 6.559806 3.435467 2.171440 2.179520 1.095780 4.956733 6.480672 7.957539 8.346233 5.299930 7.060159 8.449131 8.088047 9.499842 7.538438 5.897304 6.817380 4.346814 2.488600 2.517904 0.000000 2.124214 5.828689 5.034877 6.199595 4.595142 4.898180 4.134335 2.789400 6.095177 5.770089 5.157544 2.856816 5.203435 4.218214 1.109808 2.188619 6.919442 6.774528 3.618749 4.730709 5.577813 5.811954 7.153680 6.718095 5.941665 5.840195 6.168233 2.316968 6.234271 4.724798 0.000000 2.118977 5.321894 5.257082 6.317586 5.320987 4.735075 4.031848 2.728439 6.078463 6.623134 5.034455 2.824779 5.101136 4.155881 1.109026 2.189240 6.824512 7.125062 4.478733 5.573748 5.793894 5.487593 7.103340 7.480448 6.673477 6.953649 6.019471 2.356522 6.124205 4.682566 1.802327 0.000000 3.383520 6.661801 6.013573 6.726076 5.855592 6.015971 5.771735 4.605451 6.022099 7.286690 7.020491 5.027633 7.315353 6.435389 2.170257 1.105229 7.471630 7.376745 5.192067 5.609735 5.376931 5.587731 6.889211 8.023757 7.699544 7.439446 7.922045 4.511182 8.385645 6.983768 2.533262 2.536749 0.000000 2.660118 5.186087 4.827619 5.357556 5.063154 4.749575 4.840380 3.979856 4.549120 6.592345 6.175271 4.804090 6.746776 6.155719 2.174577 1.103012 5.981345 6.149528 4.621358 4.882389 4.108960 3.944230 5.396144 7.187287 6.989885 6.991095 6.932671 4.649116 7.828140 6.908119 3.104312 2.531711 1.793456 0.000000 2.663517 5.697954 4.582353 5.213851 4.296522 4.907840 4.923873 4.021356 4.565579 5.738314 6.274156 4.824174 6.823899 6.198763 2.177216 1.103620 6.083768 5.737672 3.798185 3.896294 3.794595 4.375956 5.455937 6.392437 6.297716 5.890955 7.059526 4.631847 7.913974 6.938402 2.535616 3.106521 1.792425 1.788896 0.000000 0.5905273 0.4292063 0.3197215 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= 195 196 196 196 196 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 9045 NPrTT= 45543 LenC2= 8430 LenP2D= 27555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.22D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.648724122108 -710.605372814098 0.043351308010 -710.830790049899 -0.225417235801 -710.239863422299 0.590926627599 -710.981647636248 -0.741784213948 -711.015572632257 -0.033924996010 -711.021710024559 -0.006137392302 -711.021838357732 -0.000128333174 -711.021877316124 -0.000038958392 -711.021880201238 -0.000002885114 -711.021675036690 0.000205164549 -711.021675565076 -0.000000528386 -711.021675390415 0.000000174660 -711.021675667137 -0.000000276721 -711.021675692733 -0.000000025596 -711.021675693575 -0.000000000842 -711.021675693808 -0.000000000234 -711.021675693810 -0.000000000002 -711.021675694 18 7.085645928791e+02 -3.982610172802e+03 1.400205026984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31736869e-01 -1.25180616e-01 2.16016742e+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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027388709 -0.003083215 -0.025682578 0.023642194 0.003337930 -0.047375626 -0.017659417 -0.001882749 -0.005149548 -0.000506091 0.003922696 -0.014745416 -0.005567020 -0.001208209 0.000599652 0.024510316 -0.003570106 0.026926030 -0.003689531 0.004253321 0.016467677 -0.020381476 0.006100995 0.003761004 0.006108396 -0.009063281 -0.000275585 0.003425850 0.009033647 0.010007136 -0.005799713 0.007950155 -0.000955100 -0.013380670 -0.003054179 0.003483518 -0.006947713 0.012196486 -0.000057468 -0.009884485 -0.001796120 0.003515140 0.001874682 -0.019426604 0.015376874 0.004741326 -0.000587150 -0.005226507 -0.000527003 0.003654197 -0.005483618 0.001738211 0.004390547 0.005428441 -0.006468474 -0.005009701 -0.000617433 0.005694034 -0.002959777 0.002709771 0.000589115 -0.003982467 0.006888501 -0.002858087 -0.001348722 -0.004462169 0.007489478 -0.000471883 -0.001450307 0.005879357 0.004023924 -0.000489740 -0.006422722 0.000513762 -0.004047600 -0.001489064 0.001414654 0.007847491 0.004569309 0.003929199 -0.001563099 -0.000358342 -0.006585967 0.000028494 -0.003304434 0.005358576 0.000604963 -0.006256253 -0.000696643 0.001804347 -0.002992627 0.005675064 0.006516043 -0.007551233 -0.006224629 0.003620263 0.000160955 -0.004939543 0.005580893 -0.000550980 -0.004190779 -0.004449523 0.004783403 0.004326571 0.000865078 0.047375626 0.009546905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.047820749183 -711.047832822719 -0.000012073536 -711.047832367689 0.000000455030 -711.047832917827 -0.000000550138 -711.047832940056 -0.000000022229 -711.047832948740 -0.000000008684 -711.047832949464 -0.000000000724 -711.047832949483 -0.000000000020 -711.047832949503 -0.000000000020 -711.047832950 9 7.074401899695e+02 -3.921878099724e+03 1.370725315043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792668 -18.714761 -14.019092 -9.985263 -9.968080 -9.960762 -9.930474 -9.921954 -9.914176 -9.910240 -9.908873 -9.907146 -9.901798 -9.897186 -9.888332 -9.879715 -0.968831 -0.927791 -0.840850 -0.777617 -0.710922 -0.695426 -0.686824 -0.666068 -0.657447 -0.585536 -0.583384 -0.574203 -0.546066 -0.532384 -0.493839 -0.471615 -0.455717 -0.434089 -0.429606 -0.423930 -0.412569 -0.392752 -0.387138 -0.379431 -0.371106 -0.360443 -0.352219 -0.351802 -0.346697 -0.338781 -0.331126 -0.325515 -0.321928 -0.317581 -0.312095 -0.303315 -0.300791 -0.292646 -0.282683 -0.274458 -0.230841 -0.199081 -0.190803 -0.181539 -0.045860 -0.029242 -0.004165 0.049990 0.075181 0.085390 0.090974 0.094641 0.098959 0.105779 0.112024 0.116692 0.125472 0.133497 0.134859 0.138379 0.150742 0.156362 0.157192 0.158628 0.165834 0.171212 0.172912 0.179468 0.181593 0.184714 0.190196 0.196422 0.201123 0.208040 0.218122 0.220941 0.233420 0.242342 0.250247 0.260116 0.262122 0.266170 0.273499 0.278668 0.292291 0.295062 0.298402 0.308130 0.315036 0.327303 0.332103 0.342875 0.347459 0.359817 0.366783 0.369514 0.375518 0.382627 0.389216 0.396479 0.410810 0.415246 0.421122 0.427556 0.441649 0.442545 0.456049 0.460729 0.475661 0.480729 0.496944 0.515396 0.521538 0.532637 0.549452 0.561393 0.584446 0.612210 0.627105 0.663259 0.672102 0.676345 0.700561 0.732067 0.756249 0.790294 0.813405 0.845057 0.848931 0.875267 0.879881 0.894487 0.906222 0.916247 0.936849 0.939112 0.965257 0.978851 0.993345 0.999982 1.016798 1.043152 1.053255 1.064038 1.070943 1.074348 1.083987 1.090683 1.102964 1.107305 1.136847 1.148192 1.154350 1.179471 1.193957 1.220103 1.236836 1.266756 1.296035 1.312016 1.342704 1.418412 1.486916 1.501481 1.731791 1.827690 22.305426 22.496648 22.510221 22.531950 22.541821 22.580303 22.601001 22.623637 22.627751 22.654906 22.669536 22.696966 22.785871 31.515378 41.567813 41.596122 29.115825 29.117670 22.046346 15.956538 15.955528 15.959516 15.958793 15.958928 15.952758 15.955794 15.954424 15.954802 15.955804 15.956346 15.957174 15.957310 2.513290 2.401357 2.085186 1.551634 1.542322 1.465025 1.596629 1.617336 1.630152 1.495058 1.576320 1.428299 1.533793 1.508224 1.322766 1.443194 1.393337 1.059475 1.191968 1.394694 1.272593 1.200146 1.157612 1.153461 1.295896 1.382719 1.319293 1.170764 1.327753 1.559053 1.268102 1.235561 1.260564 1.277501 1.476169 1.232279 1.490538 1.320782 2.017812 1.563986 1.251693 1.733518 2.034702 2.253987 1.556517 1.594701 2.086485 2.045824 1.172097 1.142355 1.211907 1.495378 1.176477 1.314588 1.541326 1.203949 1.421077 1.234861 0.911896 1.191184 1.158980 1.284691 1.253633 1.312144 1.020202 1.159377 1.582080 1.107032 1.090263 1.249724 1.467190 1.148589 1.422835 1.292008 1.541922 1.206677 1.142780 1.276362 1.426607 1.378743 1.369820 1.329755 1.215061 1.706274 1.680735 1.632356 1.409523 1.697694 1.528297 1.597954 1.547035 1.640481 1.698786 1.865705 1.773301 2.025210 1.906462 1.851955 2.017734 1.809991 1.755311 2.336507 1.836284 2.090455 2.519629 2.307888 2.068143 2.158834 2.117229 2.170764 2.126620 2.183789 2.340705 2.229972 2.143344 1.740936 2.188382 2.940804 2.664717 1.838613 2.124456 2.234480 2.490046 2.581437 2.478165 2.652157 2.387069 2.771007 2.631488 2.872792 2.919532 2.781624 2.884245 2.989511 3.092841 2.909546 2.925935 2.858433 2.965861 2.954370 2.898386 2.579392 2.700954 2.684030 2.624061 2.574935 2.670030 2.713410 2.639863 2.599919 2.650036 2.775310 2.562242 2.945116 2.740252 2.797919 2.791109 2.672486 2.864988 2.936227 2.926814 2.873444 2.991141 3.784883 5.185741 5.481988 57.407767 57.404404 57.408748 57.407694 57.408831 57.405251 57.397325 57.382755 57.378563 57.384359 57.395050 57.399054 57.383891 80.073122 105.843122 105.841393 7.074401899695D+02 PT3702.400S Fri Jun 9 20:48:47 2017 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.259409 -0.235684 -0.105548 -0.363328 -0.371771 0.096184 0.194111 0.201347 -0.666795 -0.668833 -0.366869 -0.366071 -0.258710 -0.228396 -0.241972 -0.695892 0.255359 0.211316 0.234849 0.222023 0.198382 0.258399 0.218178 0.215859 0.250088 0.216938 0.260241 0.241209 0.235857 0.231910 0.192151 0.210472 0.207667 0.237163 0.239574 0.00000 -9.96076 -9.93047 -9.92195 -9.91418 -9.91024 -9.90887 -9.90715 -9.90180 -9.89719 -9.88833 -9.87971 -0.96883 -0.92779 -0.84085 -0.77762 -0.71092 -0.69543 -0.68682 -0.66607 -0.65745 -0.58554 -0.58338 -0.57420 -0.54607 -0.53238 -0.49384 -0.47162 -0.45572 -0.43409 -0.42961 -0.42393 -0.41257 -0.39275 -0.38714 -0.37943 -0.37111 -0.36044 -0.35222 -0.35180 -0.34670 -0.33878 -0.33113 -0.32552 -0.32193 -0.31758 -0.31209 -0.30331 -0.30079 -0.29265 -0.28268 -0.27446 -0.23084 -0.19908 -0.19080 -0.18154 -0.04586 -0.02924 -0.00416 0.04999 0.07518 0.08539 0.09097 0.09464 0.09896 0.10578 0.11202 0.11669 0.12547 0.13350 0.13486 0.13838 0.15074 0.15636 0.15719 0.15863 0.16583 0.17121 0.17291 0.17947 0.18159 0.18471 0.19020 0.19642 0.20112 0.20804 0.21812 0.22094 0.23342 0.24234 0.25025 0.26012 0.26212 0.26617 0.27350 0.27867 0.29229 0.29506 0.29840 0.30813 0.31504 0.32730 0.33210 0.34287 0.34746 0.35982 0.36678 0.36951 0.37552 0.38263 0.38922 0.39648 0.41081 0.41525 0.42112 0.42756 0.44165 0.44254 0.45605 0.46073 0.47566 0.48073 0.49694 0.51540 0.52154 0.53264 0.54945 0.56139 0.58445 0.61221 0.62710 0.66326 0.67210 0.67635 0.70056 0.73207 0.75625 0.79029 0.81340 0.84506 0.84893 0.87527 0.87988 0.89449 0.90622 0.91625 0.93685 0.93911 0.96526 0.97885 0.99335 0.99998 1.01680 1.04315 1.05326 1.06404 1.07094 1.07435 1.08399 1.09068 1.10296 1.10730 1.13685 1.14819 1.15435 1.17947 1.19396 1.22010 1.23684 1.26676 1.29604 1.31202 1.34270 1.41841 1.48692 1.50148 1.73179 1.82769 22.30543 22.49665 22.51022 22.53195 22.54182 22.58030 22.60100 22.62364 22.62775 22.65491 22.66954 22.69697 22.78587 31.51538 41.56781 41.59612 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 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0.51665 0.23812 0.51560 0.25464 0.51600 0.25855 0.51509 0.28210 0.51409 0.27043 0.50754 0.28441 0.50788 0.25420 0.50862 0.26596 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.278682 -0.278592 -0.112806 -0.342229 -0.355414 0.122997 0.151745 0.238024 -0.658456 -0.652233 -0.349880 -0.366860 -0.253761 -0.229442 -0.246457 -0.682441 0.257865 0.200003 0.254441 0.209506 0.203494 0.253257 0.211409 0.212943 0.233359 0.214162 0.253911 0.245232 0.229764 0.225451 0.202815 0.215487 0.208047 0.237920 0.225420 0.00000 -1.51584540e-01 -7.31677386e-01 1.77952025e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3853 -1.8597 4.5231 4.9057 -85.3004 -85.0263 -104.9782 2.4478 2.7063 -0.4241 6.4679 6.7420 -13.2099 2.4478 2.7063 -0.4241 -40.8907 -30.2154 -10.5756 -24.8207 6.6863 -6.8140 -9.5894 -12.3793 -7.4331 11.0027 -2497.5878 -1717.8323 -784.9690 -59.0975 -32.8633 -66.3074 29.5125 20.9607 95.9466 -724.2375 -594.1643 -431.0600 7.3576 5.8636 -24.9663 0 -711.0478329 4.74E-9 1.571E-5 4.8087522,5.012497,-9.8212493,1.8198448,2.0120709,-0.3152759 C01 [X(C13H19N1O2)] -0.1515845 -0.7316774 1.7795203 @ -0.000010637 0.000004471 0.000006275 0.000032910 0.000002585 -0.000051858 0.000040494 -0.000010449 0.000003923 -0.000052345 -0.000008411 -0.000003376 -0.000003725 0.000005696 0.000019455 -0.000040463 0.000025397 0.000012164 0.000006334 -0.000023344 0.000042777 0.000051011 -0.000017392 -0.000023231 0.000000709 0.000000470 0.000004016 0.000001933 -0.000011806 -0.000003597 -0.000016717 0.000009145 0.000000621 -0.000037912 0.000024081 -0.000011997 -0.000000105 -0.000000570 0.000002049 -0.000006726 -0.000004092 0.000006522 0.000022361 -0.000002270 -0.000034061 0.000008208 0.000023833 0.000014292 0.000003151 0.000004378 -0.000001433 0.000010156 0.000009138 0.000008909 -0.000005338 -0.000000672 0.000000424 0.000006427 -0.000006699 0.000001706 0.000002887 -0.000005398 0.000006651 -0.000003481 -0.000001690 -0.000007201 0.000004619 0.000004100 -0.000003053 0.000007777 0.000002454 -0.000000295 -0.000010257 0.000002016 0.000000474 0.000003754 -0.000006945 0.000005842 0.000007129 0.000002448 -0.000000898 0.000008019 -0.000005467 0.000010140 0.000003379 0.000008456 -0.000001279 -0.000001769 -0.000007188 0.000004841 -0.000006489 0.000010354 0.000011417 -0.000018383 -0.000018934 0.000005883 -0.000012645 -0.000005987 -0.000016650 0.000000001 0.000012408 -0.000013325 0.000005737 -0.000014118 0.000003872 202.1445999999999 AuxInfo=1/0/N:9,10,16,4,5,15,13,14,11,12,7,8,6,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NCCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s6;s1s7;s4;s5;s7;s8;s11;s12s13;s1;s15;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000077268 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:9,10,16,4,5,15,13,14,11,12,7,8,6,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NCCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s6;s1s7;s4;s5;s7;s8;s11;s12s13;s1;s15;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9863.inp" -scrdir="/scratch/" chk=000077268-Freq.chk nprocshared=4 mem=3GB #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 000077268 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000040 0.058005 0.022800 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.328871e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1132.6647818922 198 460 198 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:9,10,16,4,5,15,13,14,11,12,7,8,6,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NCCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s6;s1s7;s4;s5;s7;s8;s11;s12s13;s1;s15;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.719568 0.000000 3.174016 2.325982 0.000000 4.331670 2.761913 1.482820 0.000000 3.236332 3.698853 1.478750 2.532145 0.000000 2.854271 1.276316 1.385726 2.458493 2.535784 0.000000 2.395390 2.415362 2.499777 3.856478 2.957424 1.517510 0.000000 1.406430 3.472449 3.282353 4.653103 3.378914 2.581203 1.424401 0.000000 4.353870 3.446468 2.512532 1.543855 3.381365 3.299529 4.629911 5.079626 0.000000 4.581339 4.509354 2.518663 3.310166 1.545011 3.439270 3.717898 4.382993 4.497334 0.000000 3.692208 3.070409 3.529949 4.805130 3.919438 2.517635 1.413639 2.439861 5.799858 4.203304 0.000000 2.490757 4.671006 4.621900 6.033990 4.532353 3.872740 2.467714 1.416812 6.492757 5.311278 2.821285 0.000000 4.234210 4.382743 4.798700 6.149684 4.944062 3.831328 2.464243 2.829921 7.071556 5.154323 1.413204 2.451742 0.000000 3.761328 5.033701 5.235286 6.662836 5.193168 4.352863 2.841125 2.446780 7.359499 5.637903 2.438915 1.413063 1.411686 0.000000 1.476879 5.093029 4.574807 5.632159 4.451109 4.319384 3.750037 2.473677 5.394996 5.788488 4.909968 2.897602 5.147357 4.309127 0.000000 2.410243 5.601636 4.916825 5.643252 4.837101 4.934460 4.788889 3.734622 5.011448 6.305097 6.094713 4.394140 6.529658 5.798864 1.526463 0.000000 4.914580 2.363313 2.099977 1.103460 3.378274 2.546506 4.038199 5.045235 2.176851 3.941649 4.775407 6.391819 6.178590 6.864254 6.276283 6.380058 0.000000 5.075659 3.735228 2.107624 1.106047 2.599122 3.304215 4.566142 5.370330 2.194791 2.962126 5.406300 6.700183 6.724233 7.277520 6.340788 6.320526 1.792745 0.000000 2.496534 3.940505 2.112329 3.411032 1.100159 2.676653 2.538409 2.570429 4.061977 2.183635 3.555189 3.589993 4.347241 4.354800 3.610694 4.227513 4.197252 3.654714 0.000000 3.591340 4.386086 2.101441 2.633356 1.107121 3.333351 3.896573 4.096328 3.077513 2.188333 4.975211 5.267606 5.973429 6.091137 4.592759 4.642767 3.674025 2.520545 1.770125 0.000000 4.126105 4.182423 2.789752 2.204043 3.189930 3.749972 4.858359 5.051475 1.105739 4.419810 6.130801 6.419290 7.300401 7.416179 4.979477 4.422825 3.106599 2.571153 3.769695 2.576039 0.000000 3.981971 3.019834 2.782867 2.181429 3.854667 3.108934 4.380544 4.739716 1.102942 5.111611 5.583534 6.130996 6.808167 7.032384 4.963974 4.588638 2.500232 3.103233 4.315013 3.722911 1.791887 0.000000 5.445728 4.201258 3.464035 2.189265 4.311107 4.248344 5.652698 6.170217 1.105806 5.248434 6.751763 7.585449 8.066114 8.421648 6.438728 5.932807 2.529444 2.529263 5.087755 3.921038 1.790904 1.791752 0.000000 5.385331 4.706613 2.783992 3.072024 2.203576 3.841806 4.446317 5.264906 4.353168 1.105174 4.894897 6.288241 5.971649 6.587376 6.641900 7.013297 3.606300 2.419972 3.109325 2.570587 4.395727 5.116283 4.904138 0.000000 4.702046 4.332710 2.815499 3.795531 2.190861 3.314469 3.326054 4.169354 5.116859 1.104261 3.457608 4.939878 4.343889 5.005383 5.969820 6.712596 4.188565 3.623799 2.524250 3.105179 5.191037 5.580522 5.905005 1.789582 0.000000 5.029950 5.537665 3.467062 4.245321 2.190834 4.398801 4.468490 4.888809 5.270113 1.105907 4.930506 5.650784 5.676744 5.998919 6.050152 6.549260 4.975266 3.796012 2.535045 2.511343 4.997509 5.931139 6.008208 1.788899 1.791165 0.000000 4.554044 2.956899 3.644674 4.706710 4.211746 2.681955 2.160804 3.426507 5.872777 4.250215 1.095347 3.916053 2.181609 3.435196 5.866402 6.945068 4.470330 5.239661 4.115142 5.289706 6.354805 5.724549 6.713690 4.732586 3.407696 5.091148 0.000000 2.769671 5.562531 5.404418 6.782000 5.193715 4.764303 3.462641 2.189014 7.063661 6.060754 3.914930 1.093759 3.437548 2.171399 2.578763 4.095759 7.228535 7.444558 4.169894 5.776499 6.860885 6.669246 8.162803 7.073843 5.799087 6.272620 5.009564 0.000000 5.328519 5.120130 5.660642 6.952024 5.812512 4.695203 3.452363 3.924558 7.976265 5.807346 2.179277 3.445191 1.094665 2.181211 6.219603 7.618031 6.880164 7.471063 5.288254 6.877471 8.264931 7.735130 8.929801 6.560115 4.873849 6.307014 2.515916 4.342141 0.000000 4.655298 6.097722 6.314876 7.751677 6.188615 5.448089 3.936890 3.436585 8.430632 6.559805 3.435467 2.171440 2.179521 1.095781 4.956733 6.480672 7.957540 8.346233 5.299931 7.060159 8.449131 8.088047 9.499842 7.538438 5.897304 6.817380 4.346815 2.488600 2.517904 0.000000 2.124213 5.828689 5.034876 6.199595 4.595142 4.898180 4.134335 2.789399 6.095178 5.770088 5.157544 2.856816 5.203435 4.218214 1.109809 2.188620 6.919442 6.774528 3.618749 4.730709 5.577813 5.811954 7.153680 6.718095 5.941665 5.840194 6.168233 2.316968 6.234271 4.724798 0.000000 2.118977 5.321895 5.257082 6.317586 5.320987 4.735075 4.031848 2.728438 6.078463 6.623134 5.034455 2.824779 5.101136 4.155881 1.109026 2.189240 6.824512 7.125062 4.478734 5.573748 5.793894 5.487593 7.103340 7.480447 6.673476 6.953649 6.019471 2.356521 6.124204 4.682566 1.802328 0.000000 3.383521 6.661802 6.013573 6.726076 5.855593 6.015971 5.771735 4.605451 6.022100 7.286690 7.020491 5.027632 7.315353 6.435389 2.170257 1.105229 7.471630 7.376745 5.192067 5.609735 5.376932 5.587730 6.889211 8.023757 7.699544 7.439446 7.922046 4.511182 8.385645 6.983768 2.533263 2.536750 0.000000 2.660118 5.186088 4.827619 5.357557 5.063155 4.749575 4.840381 3.979856 4.549121 6.592345 6.175271 4.804090 6.746776 6.155719 2.174577 1.103012 5.981346 6.149528 4.621358 4.882389 4.108960 3.944229 5.396144 7.187287 6.989885 6.991095 6.932672 4.649116 7.828141 6.908120 3.104312 2.531712 1.793455 0.000000 2.663516 5.697954 4.582353 5.213851 4.296522 4.907840 4.923873 4.021355 4.565579 5.738313 6.274156 4.824174 6.823898 6.198763 2.177216 1.103620 6.083768 5.737672 3.798185 3.896294 3.794595 4.375956 5.455937 6.392437 6.297715 5.890954 7.059526 4.631847 7.913974 6.938402 2.535616 3.106522 1.792426 1.788896 0.000000 C13H19NO2 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 0 202.1445999999999 AuxInfo=1/0/N:9,10,16,4,5,15,13,14,11,12,7,8,6,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NCCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s6;s1s7;s4;s5;s7;s8;s11;s12s13;s1;s15;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5905273 0.4292063 0.3197215 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= 9045 NPrTT= 45543 LenC2= 8430 LenP2D= 27555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.22D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 197 197 197 197 197 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.690073979770 -710.573203629176 0.116870350593 -710.846508410164 -0.273304780988 -710.960449819819 -0.113941409654 -711.035229989478 -0.074780169659 -711.046594968556 -0.011364979078 -711.047530661170 -0.000935692614 -711.047720367575 -0.000189706405 -711.047737020416 -0.000016652842 -711.047834996479 -0.000097976063 -711.047834924320 0.000000072159 -711.047835454199 -0.000000529880 -711.047835514227 -0.000000060028 -711.047835526483 -0.000000012255 -711.047835527797 -0.000000001314 -711.047835527904 -0.000000000107 -711.047835527924 -0.000000000020 -711.047835527917 0.000000000007 -711.047835528 18 7.074401714876e+02 -3.921878355707e+03 1.370725566799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 402653184 MDV= 208439694 LenX= 208439694 LenY= 208400049 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024970. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 2.75D+02 6.94D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 9.68D+01 3.31D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 3.00D-01 6.07D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 6.83D-05 5.99D-04. 55 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 7.85D-09 1.17D-05. 3 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 8.41D-13 8.75D-08. 2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 3.80D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 480 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.939 -12.218 163.619 4.626 7.299 117.888 305.095 -18.900 284.151 15.378 32.316 218.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2263.300S Fri Jun 9 20:58:21 2017 -18.79266 -18.71476 -14.01911 -9.98525 -9.96808 -9.96076 -9.93048 -9.92195 -9.91417 -9.91024 -9.90887 -9.90714 -9.90179 -9.89718 -9.88834 -9.87971 -0.96883 -0.92779 -0.84085 -0.77762 -0.71092 -0.69542 -0.68682 -0.66607 -0.65744 -0.58553 -0.58338 -0.57420 -0.54606 -0.53238 -0.49384 -0.47161 -0.45572 -0.43409 -0.42961 -0.42393 -0.41257 -0.39275 -0.38714 -0.37943 -0.37110 -0.36044 -0.35222 -0.35180 -0.34670 -0.33878 -0.33112 -0.32551 -0.32193 -0.31758 -0.31209 -0.30331 -0.30078 -0.29264 -0.28268 -0.27445 -0.23084 -0.19908 -0.19081 -0.18154 -0.04585 -0.02924 -0.00416 0.04998 0.07518 0.08539 0.09098 0.09465 0.09895 0.10577 0.11203 0.11667 0.12547 0.13350 0.13489 0.13838 0.15076 0.15637 0.15720 0.15863 0.16583 0.17123 0.17291 0.17947 0.18158 0.18471 0.19020 0.19643 0.20113 0.20805 0.21813 0.22096 0.23348 0.24235 0.25028 0.26011 0.26213 0.26618 0.27353 0.27865 0.29228 0.29507 0.29840 0.30816 0.31504 0.32731 0.33210 0.34287 0.34743 0.35984 0.36677 0.36953 0.37553 0.38264 0.38923 0.39647 0.41078 0.41527 0.42118 0.42756 0.44163 0.44258 0.45606 0.46074 0.47561 0.48072 0.49694 0.51551 0.52159 0.53262 0.54947 0.56140 0.58445 0.61221 0.62710 0.66325 0.67208 0.67635 0.70056 0.73206 0.75624 0.79031 0.81344 0.84508 0.84897 0.87528 0.87989 0.89450 0.90624 0.91625 0.93686 0.93914 0.96528 0.97885 0.99333 0.99998 1.01686 1.04317 1.05328 1.06405 1.07096 1.07435 1.08399 1.09071 1.10296 1.10729 1.13689 1.14822 1.15436 1.17948 1.19398 1.22011 1.23684 1.26676 1.29604 1.31202 1.34271 1.41841 1.48692 1.50150 1.73181 1.82771 22.30543 22.49665 22.51022 22.53195 22.54182 22.58031 22.60101 22.62364 22.62775 22.65491 22.66954 22.69697 22.78587 31.51537 41.56782 41.59613 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.278616 -0.278733 -0.112948 -0.342193 -0.355599 0.123409 0.151679 0.238102 -0.658442 -0.652346 -0.349947 -0.366853 -0.253744 -0.229422 -0.246480 -0.682430 0.257857 0.199981 0.254486 0.209565 0.203503 0.253264 0.211388 0.212974 0.233362 0.214188 0.253909 0.245214 0.229756 0.225426 0.202824 0.215475 0.208034 0.237916 0.225441 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 O O N C C C C C C C C C C C C C -0.278616 -0.278733 -0.112948 0.115644 0.108452 0.123409 0.151679 0.238102 0.009713 0.008179 -0.096038 -0.121640 -0.023988 -0.003996 0.171820 -0.011040 0.00000 3.37017566e-01 9.19545870e-01 1.66283299e+00 1.81938574e+02 -1.22175346e+01 1.63619306e+02 4.62582033e+00 7.29886172e+00 1.17887722e+02 -7.9200 -4.1984 -0.0010 -0.0007 -0.0004 1.8156 26.4977 31.8640 47.6610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2231 31.1075 47.6468 59.7004 67.3102 88.0828 101.1342 122.8103 134.6925 190.4105 206.4738 210.7239 229.9379 243.7424 271.1410 305.0019 314.3671 349.9706 366.7071 421.9487 435.7813 494.0754 515.5898 565.5177 589.8505 614.9986 676.1610 708.2993 753.6586 758.2754 765.4285 770.9782 778.0560 825.6616 852.9197 862.8490 906.0908 937.2316 940.7712 974.5411 1001.5723 1033.2024 1042.4675 1068.9728 1073.0840 1081.1504 1098.7753 1112.6394 1121.0888 1134.8477 1173.1862 1188.5261 1214.0063 1216.8590 1260.3394 1262.3766 1284.0016 1302.7155 1337.8237 1357.1221 1359.6060 1379.9263 1382.9634 1384.8924 1399.9422 1413.3746 1434.6893 1452.2375 1459.8820 1465.6890 1469.0217 1471.8724 1473.7694 1478.1389 1483.3989 1484.7514 1492.5669 1557.8380 1587.9113 1602.6401 2955.1973 2981.5214 2982.7455 2997.1461 2998.8431 3005.5059 3015.4996 3064.4915 3073.6890 3081.3515 3085.2736 3094.4163 3101.7972 3106.1419 3108.3909 3131.0743 3142.9062 3159.3581 3170.8828 3.4309 2.8723 3.6384 2.8168 3.8252 2.5563 4.1840 2.0083 3.1949 2.5021 3.0807 1.1664 1.3019 1.3107 4.7748 2.6132 2.9792 3.3870 3.5621 2.6607 4.6228 3.4942 3.5618 3.6959 5.7972 4.7511 4.2365 6.6841 1.5587 3.0178 2.4593 1.2683 1.3958 1.1318 1.5444 2.1826 3.3598 1.5054 1.8473 1.3227 2.9804 2.7758 2.3313 2.1510 2.4879 1.8927 1.7850 2.1555 1.7509 1.4354 1.0746 2.2267 3.2832 2.7157 1.2350 1.3608 1.4382 1.3975 1.2708 1.3040 1.6501 3.3441 1.2160 1.2178 1.2904 2.3377 2.3878 1.1343 1.0406 1.0510 1.0441 1.6388 1.1237 1.1199 1.1447 1.0928 1.2109 6.3192 7.1164 6.3336 1.0560 1.0353 1.0359 1.0363 1.0681 1.0635 1.1068 1.1002 1.0987 1.0996 1.0980 1.0990 1.1014 1.1013 1.0961 1.0853 1.0903 1.0938 1.0998 0.0014 0.0016 0.0049 0.0059 0.0102 0.0117 0.0252 0.0178 0.0341 0.0534 0.0774 0.0305 0.0406 0.0459 0.2068 0.1432 0.1735 0.2444 0.2822 0.2791 0.5172 0.5026 0.5579 0.6964 1.1884 1.0588 1.1412 1.9757 0.5216 1.0223 0.8489 0.4442 0.4978 0.4546 0.6620 0.9574 1.6252 0.7791 0.9633 0.7402 1.7615 1.7458 1.4927 1.4482 1.6879 1.3035 1.2697 1.5722 1.2965 1.0892 0.8714 1.8532 2.8509 2.3693 1.1558 1.2777 1.3970 1.3973 1.3401 1.4151 1.7972 3.7519 1.3703 1.3761 1.4900 2.7514 2.8958 1.4095 1.3067 1.3303 1.3275 2.0918 1.4379 1.4417 1.4840 1.4194 1.5894 9.0356 10.5722 9.5846 5.4335 5.4225 5.4299 5.4847 5.6592 5.6600 5.9300 6.0874 6.1155 6.1515 6.1579 6.2003 6.2433 6.2604 6.2396 6.2688 6.3455 6.4324 6.5154 1.0206 0.1293 2.5229 0.2837 1.9928 3.7114 1.5380 1.3183 0.4296 0.2447 1.0315 0.6302 1.1913 1.0175 0.3447 2.9325 0.0619 2.9045 10.8627 5.7401 0.2309 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