Gaussian 09 GINC-KIMIK2100 CBGUSER 000146236 EM64L-G09RevD.01 21-Jul-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 308.2284999999998 0 1 AuxInfo=1/0/N:19,22,15,16,11,12,18,17,21,14,10,20,13,7,8,9,6,5,4,2,3,1/E:(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.1,21.1/rA:36SO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;;s1;s10;s10;s6s7s9;s8;s11s14;s12s14;s7;s17;s17;s4s9s18;s5s8;s21;s6;s11;s12;s15;s16;s7;s8;s18;s19;s19;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22082.inp" -scrdir="/scratch/" chk=000146236.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146236 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 32 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 16 17 17 18 18 19 19 19 21 22 22 22 2 3 6 10 20 21 13 23 13 17 28 14 21 29 13 20 11 12 15 24 16 25 15 16 26 27 18 19 20 30 31 32 33 22 34 35 36 1.4503 1.4503 1.7063 1.7678 1.2285 1.2268 1.4137 1.0277 1.3686 1.3739 1.0136 1.3955 1.4011 1.018 1.2993 1.3879 1.384 1.3841 1.3948 1.0855 1.3949 1.0856 1.395 1.3949 1.0811 1.0871 1.3431 1.4963 1.5007 1.0835 1.095 1.0952 1.0951 1.5081 1.0936 1.0936 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 6 1 1 13 13 13 17 14 14 21 13 1 1 11 10 10 15 10 10 16 6 6 7 8 8 15 11 11 14 12 12 14 7 7 18 17 17 20 17 17 17 31 31 32 4 4 9 5 5 8 21 21 21 34 34 35 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 6 10 6 10 10 13 23 23 17 28 28 21 29 29 20 11 12 12 15 24 24 16 25 25 7 9 9 15 16 16 14 26 26 14 27 27 18 19 19 20 30 30 31 32 33 32 33 33 9 18 18 8 22 22 34 35 36 35 36 36 120.4239 109.4973 107.9824 109.1444 107.0334 100.9702 124.4991 117.2964 118.1245 119.8345 121.9947 118.1707 128.1191 115.2459 116.635 118.4919 119.2173 119.214 121.5687 119.2149 121.8654 118.9194 119.2166 121.9083 118.8733 114.7346 120.0901 125.1753 120.0013 120.0033 119.9954 120.0051 115.746 124.2489 119.9993 119.2175 120.7831 119.5069 117.8121 122.6809 119.0829 122.9282 117.9888 110.3809 112.012 110.38 107.7667 108.4162 107.759 123.4302 118.6618 117.908 127.4502 120.7952 111.7543 109.7402 109.8128 109.8424 108.9852 109.5423 108.8978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 3 3 10 10 2 2 3 3 6 6 1 1 23 23 17 17 28 28 13 13 28 28 21 21 29 29 14 14 29 29 20 20 13 13 1 1 12 12 1 1 11 11 10 10 24 24 10 10 25 25 8 8 16 16 8 8 15 15 7 7 19 19 7 7 7 18 18 18 17 17 30 30 5 5 5 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 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 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 13 13 17 17 17 17 14 14 14 14 21 21 21 21 13 13 20 20 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 13 23 13 23 13 23 11 12 11 12 11 12 7 9 7 9 6 9 6 9 18 19 18 19 15 16 15 16 5 22 5 22 6 7 4 18 15 24 15 24 16 25 16 25 14 26 14 26 14 27 14 27 11 26 11 26 12 27 12 27 20 30 20 30 31 32 33 31 32 33 4 9 4 9 34 35 36 34 35 36 -25.0698 151.6073 -158.8236 17.8535 88.648 -94.6749 24.8612 -155.1712 155.877 -24.1555 -89.9956 89.9719 -178.6652 1.3562 4.6831 -175.2955 -179.8947 0.0827 0.0259 -179.9967 -0.0325 179.8769 -179.9562 -0.0467 0.0128 179.9983 -179.9809 0.0045 0.1727 179.9939 -179.8337 -0.0124 -179.9644 0.0594 179.7283 -0.2282 179.9705 0.1474 0.0038 -179.8193 -179.9646 -0.4634 0.0021 179.5034 -0.0137 -179.9607 179.8146 -0.1323 0.0019 179.8899 -179.5146 0.3734 -179.9967 -0.0545 0.0178 179.96 -179.9974 0.1164 -0.0119 -179.8981 -0.1398 179.9635 179.9553 0.0586 -59.8442 -179.9307 59.9931 120.0622 -0.0243 -120.1005 -179.6853 0.2733 0.2165 -179.8248 118.1712 -1.6084 -121.3439 -61.6636 178.5568 58.8213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69138 LenC2= 11229 LenP2D= 34802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.14D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00607 0.00677 0.00816 0.01148 0.01462 0.01567 0.01668 0.01689 0.01708 0.01757 0.01802 0.01852 0.01988 0.02034 0.02154 0.02157 0.02164 0.02187 0.02208 0.02242 0.02297 0.02322 0.02519 0.03343 0.03526 0.05802 0.07138 0.07197 0.07350 0.07472 0.09431 0.10694 0.13171 0.14188 0.15207 0.15821 0.15938 0.16000 0.16000 0.16001 0.16002 0.16008 0.16012 0.16030 0.16084 0.16290 0.16414 0.17119 0.19341 0.22009 0.22832 0.23052 0.23411 0.23517 0.23633 0.24186 0.24536 0.24766 0.24945 0.25009 0.25111 0.26111 0.26463 0.28239 0.31516 0.32185 0.32990 0.34231 0.34245 0.34293 0.34349 0.34419 0.34478 0.34955 0.35207 0.35313 0.35554 0.36045 0.37203 0.39340 0.42631 0.43098 0.43374 0.44324 0.44689 0.45214 0.45444 0.45844 0.46479 0.46709 0.47943 0.48191 0.49486 0.51846 0.52789 0.57106 0.64763 0.66974 0.90453 0.92179 0.94556 RFO step: Lambda=-3.58718283D-07. 1 2 3 0.00138546 0.00000119 0.00000000 0.00000739 0.00000735 0.00000735 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.04612 3.07798 3.56109 3.54523 2.39311 2.38365 2.62237 1.93990 2.65065 2.66384 1.92977 2.67917 2.65694 1.93366 2.49615 2.70121 2.65293 2.65662 2.66416 2.06644 2.65529 2.06749 2.69183 2.69307 2.06106 2.07287 2.59786 2.85014 2.79579 2.06381 2.09169 2.07956 2.09168 2.88700 2.08984 2.07685 2.08966 2.10047 1.92405 1.95209 1.71382 1.89487 1.85064 2.11617 1.91576 2.16832 2.08906 2.11079 2.08333 2.24962 2.01367 2.01987 2.10071 2.09804 2.01939 2.16437 2.05999 2.10937 2.11313 2.05015 2.10583 2.12698 2.03932 2.08558 2.15796 2.14562 2.04185 2.09572 2.09172 2.10198 2.08946 2.10441 2.08238 2.09637 2.06625 2.02439 2.19254 2.12316 2.10434 2.05568 1.94461 1.92278 1.94491 1.88285 1.88269 1.88366 2.10520 2.14878 2.02917 2.15452 2.14844 1.98022 1.94034 1.89435 1.94556 1.89645 1.88783 1.89835 -0.85960 1.87238 -3.07035 -0.33837 1.25644 -2.29477 0.62075 -2.46656 2.97950 -0.10782 -1.47713 1.71874 2.83798 -0.33012 0.16691 -3.00120 3.10513 -0.00875 -0.03845 3.13086 0.00771 -3.13590 -3.13193 0.00765 -0.01479 3.12456 3.13486 -0.00898 0.00182 3.14028 3.13533 -0.00939 -3.10376 0.00942 3.12495 -0.00878 -3.07713 0.10399 0.00546 -3.09661 3.08241 -0.03697 -0.00260 -3.12197 -0.00373 -3.13772 3.09825 -0.03574 -0.00196 -3.13548 3.11714 -0.01639 3.13875 -0.01038 -0.00053 3.13351 -3.13595 -0.00248 0.00348 3.13694 -0.00790 3.13785 3.13591 -0.00152 -1.03341 -3.12250 1.07039 2.10601 0.01691 -2.07338 -3.12520 0.00831 0.01234 -3.13732 2.04518 -0.03972 -2.13014 -1.09329 3.10499 1.01457 0.00002 -0.00017 0.00010 -0.00009 -0.00005 -0.00004 -0.00001 -0.00005 0.00000 -0.00004 0.00002 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00010 0.00010 0.00003 0.00006 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 0.00005 0.00003 0.00005 0.00001 0.00002 0.00001 0.00003 0.00008 0.00002 0.00002 0.00002 0.00002 -0.00006 -0.00003 -0.00004 -0.00004 0.00018 -0.00004 0.00006 -0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00004 0.00001 0.00006 0.00001 0.00009 -0.00010 0.00004 -0.00004 -0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00005 -0.00004 0.00005 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00024 0.00019 -0.00002 -0.00002 -0.00007 -0.00003 -0.00009 -0.00008 -0.00003 -0.00018 0.00000 0.00003 -0.00005 0.00000 0.00001 0.00009 -0.00001 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0.00019 0.00006 0.00011 -0.00011 -0.00002 -0.00003 0.00006 -0.00004 -0.00006 -0.00008 -0.00010 -0.00001 0.00000 -0.00010 -0.00009 0.00002 0.00003 0.00000 0.00002 0.00001 0.00000 0.00002 0.00002 0.00005 -0.00008 0.00015 0.00003 -0.00018 -0.00018 -0.00018 -0.00027 -0.00028 -0.00028 -0.00005 -0.00046 0.00007 -0.00033 0.00016 0.00017 0.00017 -0.00032 -0.00031 -0.00031 -0.00002 -0.00024 0.00051 -0.00041 -0.00006 -0.00005 -0.00002 -0.00007 0.00002 -0.00007 0.00002 -0.00003 0.00007 0.00001 0.00000 -0.00003 0.00015 0.00012 0.00001 0.00011 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00006 0.00011 0.00002 0.00002 0.00001 0.00005 0.00015 0.00002 0.00003 0.00002 -0.00012 0.00001 -0.00006 0.00000 -0.00012 0.00036 -0.00036 0.00009 -0.00031 0.00004 0.00000 -0.00004 -0.00017 0.00015 0.00003 0.00019 -0.00002 0.00029 -0.00028 0.00017 -0.00018 0.00000 0.00014 -0.00003 -0.00010 0.00011 0.00002 -0.00014 -0.00004 0.00006 -0.00002 -0.00003 -0.00001 0.00005 0.00002 -0.00012 0.00010 0.00006 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-0.00024 -0.00003 0.00025 0.00022 0.00018 -0.00008 -0.00012 -0.00024 -0.00026 0.00006 0.00004 0.00004 -0.00018 0.00008 -0.00014 0.00001 -0.00006 0.00003 -0.00004 0.00013 0.00035 0.00002 0.00024 -0.00015 -0.00009 -0.00005 0.00002 -0.00005 -0.00003 0.00001 0.00003 -0.00049 -0.00050 -0.00047 -0.00055 -0.00056 -0.00054 0.00018 -0.00011 0.00017 -0.00012 -0.00125 -0.00113 -0.00120 -0.00161 -0.00149 -0.00157 3.04635 3.07793 3.56157 3.54479 2.39297 2.38356 2.62226 1.93975 2.65064 2.66358 1.92978 2.67918 2.65695 1.93368 2.49616 2.70127 2.65306 2.65670 2.66422 2.06652 2.65531 2.06752 2.69179 2.69302 2.06107 2.07288 2.59792 2.85023 2.79594 2.06382 2.09171 2.07957 2.09173 2.88720 2.08986 2.07689 2.08968 2.10047 1.92376 1.95195 1.71382 1.89463 1.85144 2.11582 1.91632 2.16861 2.08912 2.11065 2.08341 2.24949 2.01380 2.01987 2.10085 2.09797 2.01970 2.16411 2.06012 2.10930 2.11307 2.05029 2.10586 2.12682 2.03947 2.08555 2.15784 2.14551 2.04196 2.09572 2.09170 2.10184 2.08962 2.10441 2.08224 2.09651 2.06635 2.02458 2.19225 2.12310 2.10447 2.05561 1.94466 1.92262 1.94500 1.88292 1.88263 1.88368 2.10520 2.14891 2.02904 2.15448 2.14852 1.98018 1.94025 1.89427 1.94570 1.89645 1.88785 1.89838 -0.86054 1.87272 -3.07116 -0.33790 1.25566 -2.29427 0.62007 -2.46695 2.97849 -0.10853 -1.47789 1.71827 2.83796 -0.33005 0.16538 -3.00263 3.10530 -0.00867 -0.03634 3.13287 0.00778 -3.13588 -3.13376 0.00576 -0.01550 3.12396 3.13434 -0.00939 0.00183 3.14066 3.13515 -0.00920 -3.10411 0.00917 3.12492 -0.00853 -3.07691 0.10417 0.00538 -3.09673 3.08217 -0.03723 -0.00253 -3.12193 -0.00369 -3.13790 3.09833 -0.03588 -0.00195 -3.13554 3.11716 -0.01643 3.13889 -0.01004 -0.00051 3.13375 -3.13610 -0.00257 0.00343 3.13696 -0.00795 3.13781 3.13593 -0.00149 -1.03390 -3.12300 1.06991 2.10545 0.01635 -2.07392 -3.12502 0.00821 0.01251 -3.13745 2.04394 -0.04085 -2.13134 -1.09491 3.10349 1.01300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000034 0.006120 0.001385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.849196e-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 1 1 1 1 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 16 17 17 18 18 19 19 19 21 22 22 22 2 3 6 10 20 21 13 23 13 17 28 14 21 29 13 20 11 12 15 24 16 25 15 16 26 27 18 19 20 30 31 32 33 22 34 35 36 1.6119 1.6288 1.8844 1.8761 1.2664 1.2614 1.3877 1.0266 1.4027 1.4096 1.0212 1.4178 1.406 1.0233 1.3209 1.4294 1.4039 1.4058 1.4098 1.0935 1.4051 1.0941 1.4245 1.4251 1.0907 1.0969 1.3747 1.5082 1.4795 1.0921 1.1069 1.1005 1.1069 1.5277 1.1059 1.099 1.1058 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 2 3 3 6 1 1 13 13 13 17 14 14 21 13 1 1 11 10 10 15 10 10 16 6 6 7 8 8 15 11 11 14 12 12 14 7 7 18 17 17 20 17 17 17 31 31 32 4 4 9 5 5 8 21 21 21 34 34 35 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 6 10 6 10 10 13 23 23 17 28 28 21 29 29 20 11 12 12 15 24 24 16 25 25 7 9 9 15 16 16 14 26 26 14 27 27 18 19 19 20 30 30 31 32 33 32 33 33 9 18 18 8 22 22 34 35 36 35 36 36 120.3481 110.2399 111.8464 98.1944 108.568 106.0338 121.2475 109.7647 124.2356 119.6945 120.9396 119.3658 128.894 115.3748 115.7298 120.3616 120.2086 115.7028 124.0094 118.0286 120.8582 121.0736 117.4648 120.6554 121.8672 116.8446 119.4948 123.6418 122.9348 116.9892 120.0759 119.847 120.4344 119.7172 120.5736 119.3116 120.1131 118.3872 115.9892 125.6235 121.6482 120.5697 117.7817 111.4181 110.1674 111.4351 107.8794 107.8702 107.9256 120.619 123.1163 116.2631 123.4447 123.0966 113.4584 111.1732 108.5382 111.4725 108.6588 108.165 108.7675 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 3 3 10 10 2 2 3 3 6 6 1 1 23 23 17 17 28 28 13 13 28 28 21 21 29 29 14 14 29 29 20 20 13 13 1 1 12 12 1 1 11 11 10 10 24 24 10 10 25 25 8 8 16 16 8 8 15 15 7 7 19 19 7 7 7 18 18 18 17 17 30 30 5 5 5 8 8 1 1 1 1 1 1 1 1 1 1 1 1 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 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 13 13 17 17 17 17 14 14 14 14 21 21 21 21 13 13 20 20 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 13 23 13 23 13 23 11 12 11 12 11 12 7 9 7 9 6 9 6 9 18 19 18 19 15 16 15 16 5 22 5 22 6 7 4 18 15 24 15 24 16 25 16 25 14 26 14 26 14 27 14 27 11 26 11 26 12 27 12 27 20 30 20 30 31 32 33 31 32 33 4 9 4 9 34 35 36 34 35 -49.2515 107.2793 -175.9179 -19.387 71.9886 -131.4806 35.5666 -141.3235 170.7127 -6.1773 -84.6333 98.4766 162.6045 -18.9145 9.563 -171.956 177.9106 -0.5012 -2.2031 179.385 0.4416 -179.6736 -179.4465 0.4384 -0.8474 179.0243 179.614 -0.5143 0.104 179.9249 179.6412 -0.5379 -177.8325 0.5395 179.0467 -0.5031 -176.3064 5.958 0.3129 -177.4227 176.6089 -2.1182 -0.1487 -178.8759 -0.2138 -179.7783 177.5167 -2.0478 -0.112 -179.65 178.5987 -0.9393 179.8373 -0.595 -0.0306 179.5371 -179.6764 -0.1422 0.1992 179.7334 -0.4529 179.7854 179.6745 -0.0873 -59.2101 -178.9063 61.3286 120.6652 0.969 -118.796 -179.061 0.4764 0.7071 -179.7554 117.1804 -2.2758 -122.0479 -62.6411 177.9026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2284999999998 AuxInfo=1/0/N:19,22,15,16,11,12,18,17,21,14,10,20,13,7,8,9,6,5,4,2,3,1/E:(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.1,21.1/rA:36SO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;;s1;s10;s10;s6s7s9;s8;s11s14;s12s14;s7;s17;s17;s4s9s18;s5s8;s21;s6;s11;s12;s15;s16;s7;s8;s18;s19;s19;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450313 0.000000 1.450269 2.517325 0.000000 5.169808 4.429831 6.541532 0.000000 6.882490 7.039651 7.796716 7.609256 0.000000 1.706328 2.582033 2.576421 4.654034 7.380931 0.000000 3.967034 4.392696 4.890936 3.979115 8.226294 2.343302 0.000000 5.931159 6.526584 6.505652 8.149683 2.357626 6.475690 7.681755 0.000000 3.044871 2.727543 4.379283 2.305177 7.096544 2.351358 2.368622 6.964954 0.000000 1.767780 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74.0060 -41.0300 155.0514 -7.0964 116.7318 -15.2635 -1798.9481 -1558.6673 -632.8951 139.1022 19.6803 -7.5913 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 0 308.2284999999998 AuxInfo=1/0/N:19,22,15,16,11,12,18,17,21,14,10,20,13,7,8,9,6,5,4,2,3,1/E:(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.1,21.1/rA:36SO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;;s1;s10;s10;s6s7s9;s8;s11s14;s12s14;s7;s17;s17;s4s9s18;s5s8;s21;s6;s11;s12;s15;s16;s7;s8;s18;s19;s19;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.611937 0.000000 1.628798 2.811480 0.000000 5.160185 4.940167 6.729615 0.000000 7.062428 7.433390 8.096735 6.315829 0.000000 1.884446 2.872491 2.660655 4.682670 7.790704 0.000000 4.123317 4.578648 4.996946 4.087452 8.806330 2.377209 0.000000 6.066778 6.841845 6.702807 6.960360 2.350044 6.899487 8.345111 0.000000 3.083270 3.263208 4.538450 2.343268 6.698325 2.339972 2.401072 6.528481 0.000000 1.876052 2.892844 2.849319 4.954417 5.292917 3.003938 4.966500 4.194761 3.355738 0.000000 2.853198 3.299092 4.143652 4.057415 4.265605 3.737524 5.211556 3.770052 3.113038 1.403868 0.000000 2.789910 4.040198 3.020950 6.193088 5.393246 3.820828 5.884400 3.723263 4.581629 1.405822 2.480917 0.000000 2.861797 3.369031 3.983426 3.534062 7.666599 1.387700 1.402663 7.159123 1.320908 3.617391 3.861103 4.647201 0.000000 4.652068 5.458229 5.360675 5.997407 2.991790 5.533389 7.095164 1.417757 5.277193 2.778443 2.452663 2.458127 5.854570 0.000000 4.155233 4.656658 5.249256 4.713367 2.908713 4.986518 6.335664 2.497013 4.249207 2.412159 1.409813 2.853776 5.060327 1.424453 0.000000 4.103940 5.199008 4.413574 6.627758 4.392459 5.040357 6.889370 2.423808 5.405635 2.402660 2.840307 1.405121 5.672014 1.425113 2.468740 0.000000 5.278639 5.520312 6.319996 3.652990 9.062032 3.674597 1.409645 8.925223 2.835515 5.915030 5.867566 6.917243 2.431775 7.767388 6.873786 7.777651 0.000000 5.417258 5.463105 6.712439 2.416557 8.233620 4.144126 2.391571 8.421221 2.470551 5.764778 5.394189 6.887447 2.758103 7.338171 6.286510 7.594064 1.374726 0.000000 6.579944 6.850334 7.440917 4.978946 10.443932 4.848431 2.474902 10.283185 4.337925 7.315829 7.345223 8.230956 3.778061 9.157024 8.325160 9.105422 1.508229 2.565143 0.000000 4.494154 4.456536 5.964839 1.266378 6.942483 3.659517 2.821275 7.190171 1.429420 4.601494 4.043411 5.816966 2.386791 6.088822 4.936886 6.456894 2.492598 1.479469 3.918558 0.000000 7.084269 7.669931 7.897881 7.092475 1.261372 7.862841 9.080115 1.405990 7.118190 5.225827 4.482856 4.993140 7.925813 2.547552 3.076716 3.778310 9.480720 8.800683 10.842133 7.545964 0.000000 8.473858 9.127587 9.153655 8.531377 2.455519 9.243217 10.465188 2.453760 8.588646 6.601156 5.971043 6.171108 9.349127 3.835338 4.575916 4.834022 10.860388 10.198980 12.177086 8.993884 1.527736 0.000000 2.431720 3.445066 2.581484 5.616351 8.696522 1.026552 2.635281 7.639539 3.288715 3.748745 4.660008 4.328976 2.140656 6.286307 5.879947 5.614087 4.039343 4.773553 4.968398 4.520000 8.684440 10.017025 0.000000 2.990448 2.983782 4.514977 3.169369 4.722539 3.681061 4.815275 4.674841 2.498865 2.177479 1.093511 3.463123 3.497326 3.451834 2.185120 3.933011 5.311763 4.692785 6.818063 3.263566 5.181152 6.704077 4.674912 0.000000 2.876976 4.275785 2.491481 6.977145 6.436892 3.850106 6.054636 4.611878 5.124852 2.177558 3.462160 1.094069 4.920304 3.461139 3.947326 2.189655 7.226193 7.389759 8.443188 6.450279 5.946450 7.018202 4.101699 4.351038 0.000000 5.027823 5.307361 6.243195 4.521886 2.195670 5.759930 6.830492 2.746693 4.618261 3.409608 2.175984 3.944349 5.615743 2.181494 1.090665 3.454422 7.171862 6.395940 8.621535 5.015789 2.787696 4.307667 6.709530 2.526921 5.037976 0.000000 4.953724 6.131266 4.971286 7.672675 4.899920 5.846175 7.725078 2.637671 6.411631 3.401119 3.937212 2.164880 6.572411 2.191517 3.462869 1.096916 8.656358 8.547943 9.923850 7.471679 4.039992 4.786457 6.298242 5.029904 2.519937 4.360890 0.000000 4.423583 5.007839 4.980746 5.108278 9.586977 2.580210 1.021188 8.934229 3.312933 5.444854 5.900444 6.212363 2.117348 7.670773 7.041294 7.295542 2.107547 3.313829 2.613179 3.842240 9.766471 11.115956 2.422355 5.611990 6.207253 7.628098 8.044625 0.000000 6.523997 7.433401 6.935526 7.856874 3.221317 7.361846 8.910103 1.023250 7.251660 4.694253 4.526334 3.929350 7.752066 2.073753 3.378645 2.526741 9.572120 9.170964 10.887290 7.995051 2.067122 2.504759 8.007354 5.507987 4.639012 3.751826 2.289427 9.415360 0.000000 6.464717 6.417427 7.793932 2.682076 8.657449 5.235965 3.393559 9.077622 3.453065 6.720639 6.212363 7.850068 3.849556 8.086048 6.987136 8.463683 2.147033 1.092122 2.823130 2.210832 9.319586 10.683238 5.854603 5.457564 8.406138 6.953170 9.421174 4.236164 9.865109 0.000000 6.739882 6.896927 7.484888 5.644850 11.227110 5.033589 2.780685 10.992557 4.819053 7.727224 7.865203 8.661704 4.114485 9.795580 8.956354 9.652928 2.172367 3.293362 1.106876 4.551854 11.614594 12.984196 4.996406 7.311275 8.780829 9.308963 10.472293 2.658602 11.585090 3.595507 0.000000 7.417929 7.577265 8.393668 5.026947 10.718568 5.766122 3.400972 10.774356 4.893632 8.038059 7.903884 9.007069 4.578739 9.712908 8.805063 9.796060 2.151789 2.689733 1.100457 4.164349 11.210249 12.531476 5.982890 7.297452 9.307883 8.977025 10.643733 3.683035 11.429817 2.495236 1.784408 0.000000 6.863581 7.366061 7.571566 5.626733 10.628010 5.032796 2.795973 10.311976 4.819936 7.506510 7.640559 8.264151 4.122652 9.234360 8.545306 9.097285 2.172573 3.283631 1.106869 4.542759 10.924060 12.188779 5.041664 7.252665 8.407970 8.900955 9.827324 2.689447 10.836904 3.579117 1.789482 1.784925 0.000000 8.744398 9.554538 9.346114 8.816487 3.165255 9.345511 10.487555 2.772910 8.790033 6.874515 6.357196 6.329880 9.456632 4.136345 5.005019 4.971164 10.879694 10.293239 12.122830 9.189959 2.185736 1.105894 10.068297 7.137167 7.106089 4.842907 4.790078 11.087693 2.586404 10.774248 12.966680 12.484325 12.036754 0.000000 9.229216 9.763275 10.021958 8.773430 2.566313 9.974405 11.060599 3.372489 9.104185 7.372492 6.587016 7.082573 9.964938 4.669430 5.177628 5.793684 11.343306 10.575081 12.656846 9.367184 2.146969 1.099024 10.798542 7.196748 7.982630 4.695468 5.835531 11.770876 3.573712 10.966205 13.494580 12.928722 12.712106 1.791242 0.000000 8.699025 9.346168 9.241170 9.271395 3.193869 9.637157 11.053224 2.744468 9.166839 6.850922 6.354321 6.287612 9.877064 4.113373 5.007302 4.924779 11.551329 10.941491 12.896818 9.692140 2.189423 1.105800 10.366522 7.155937 7.048145 4.869273 4.722965 11.662800 2.527238 11.488356 13.654007 13.310835 12.913397 1.791167 1.792384 0.000000 0.3776296 0.1360291 0.1108125 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= 248 248 248 248 248 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69138 LenC2= 11080 LenP2D= 34230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.93D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 247 247 247 247 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1419.31699740945 -1417.72862087321 1.588376536238 -1419.33926386459 -1.610642991379 -1419.84864572965 -0.509381865067 -1420.03266649082 -0.184020761162 -1420.15169389627 -0.119027405455 -1420.16027141343 -0.008577517156 -1420.16251927861 -0.002247865187 -1420.16292180946 -0.000402530842 -1420.16298210558 -0.000060296129 -1420.16298560750 -0.000003501919 -1420.16291375277 0.000071854735 -1420.16291264784 0.000001104933 -1420.16291436741 -0.000001719570 -1420.16291444125 -0.000000073847 -1420.16291450504 -0.000000063792 -1420.16291450899 -0.000000003945 -1420.16291450930 -0.000000000309 -1420.16291450940 -0.000000000105 -1420.16291450941 -0.000000000005 -1420.16291450943 -0.000000000018 -1420.16291451 21 1.416949443736e+03 -7.192714040283e+03 2.425820273386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795838. IVT= 218814 IEndB= 218814 NGot= 2818572288 MDV= 2277263619 LenX= 2277263619 LenY= 2277197642 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07035343e+00 -7.21787934e-02 -5.18992131e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 8 8 7 7 7 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 0.044170099 -0.089650271 -0.039572177 -0.047554901 -0.025431610 0.157165385 0.006734623 0.166800131 -0.065720204 0.007552015 -0.019848544 0.052266032 -0.029231930 -0.018860524 0.035654226 -0.046828892 -0.025230948 -0.045514344 -0.000306086 0.011225921 -0.019050424 0.003838901 0.000299487 -0.003092853 0.011830229 0.006467819 0.001964668 0.016618639 -0.010741003 -0.004945884 0.000671586 -0.009850160 0.006988966 0.007932278 0.007272847 -0.014468869 0.018423611 0.026828669 0.002155831 0.007404010 -0.012588391 0.005955211 -0.017936832 -0.005832136 0.017220454 -0.000067420 0.010409643 -0.009112652 -0.021996365 -0.022120860 -0.014617216 0.013275376 0.005166558 0.025658574 0.000855053 0.003318999 -0.004344691 -0.025340253 -0.017371209 -0.032636199 0.026555208 0.013477232 -0.029400792 0.005153857 -0.001014860 -0.001990683 0.002742063 0.002033253 0.005126722 -0.006221453 0.000801646 0.004392562 -0.003038544 0.006556798 -0.000393669 0.009197807 -0.005714990 -0.001078809 0.004656988 0.001868796 -0.004346873 0.001146374 0.004606323 -0.005493289 0.004545215 -0.000583462 -0.002178890 -0.002168129 -0.003620377 0.001004921 -0.005944731 0.004495222 -0.004473003 -0.000177413 -0.001892426 0.003069616 0.002847051 -0.001800196 -0.008040586 0.002875701 -0.001528256 -0.008215979 0.000325230 -0.002440104 0.001782110 0.007461032 0.004490982 -0.001717191 0.166800131 0.029229019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1420.25438968216 -1420.25442665429 -0.000036972127 -1420.25442435809 0.000002296205 -1420.25442715204 -0.000002793958 -1420.25442726534 -0.000000113291 -1420.25442731913 -0.000000053793 -1420.25442733203 -0.000000012898 -1420.25442733330 -0.000000001270 -1420.25442733336 -0.000000000061 -1420.25442733338 -0.000000000019 -1420.25442733 10 1.414534608555e+03 -7.096748282818e+03 2.379943678097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795838. IVT= 218814 IEndB= 218814 NGot= 2818572288 MDV= 2277263619 LenX= 2277263619 LenY= 2277197642 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= 32896 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.319341 -18.779041 -18.773492 -18.756605 -18.719851 -14.080041 -14.062988 -14.057028 -13.993887 -10.041979 -10.026742 -9.991185 -9.987988 -9.982031 -9.964037 -9.941556 -9.936618 -9.930944 -9.930558 -9.920391 -9.918870 -9.915355 -7.909207 -5.928853 -5.927987 -5.926267 -0.992436 -0.970988 -0.955187 -0.920651 -0.893696 -0.884796 -0.861917 -0.820352 -0.806005 -0.743636 -0.728928 -0.705832 -0.688835 -0.673848 -0.648959 -0.612697 -0.593872 -0.588562 -0.570877 -0.551578 -0.536083 -0.510163 -0.501442 -0.493328 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22.045394 22.044466 15.958793 15.958796 15.957607 15.957602 15.957197 15.953209 15.954522 15.954625 15.955612 15.953902 15.954117 15.954850 15.953666 18.409031 17.471937 17.477007 17.477810 2.531953 2.466900 1.955384 2.516989 2.851247 2.096258 2.045033 2.117052 1.602020 1.750533 1.766721 1.625136 1.753915 1.530304 2.204023 1.780358 1.561058 1.683095 1.944482 1.500978 1.640255 1.286287 1.759581 1.608453 1.678636 2.109703 1.726596 1.186151 1.544893 1.097850 1.339212 1.536132 1.857189 1.238645 1.586793 1.553270 1.454954 1.179675 1.079099 1.411765 2.139517 1.303055 2.041827 1.807101 1.396669 1.508719 1.658244 2.159513 2.108416 1.843144 1.702781 2.276083 1.749843 1.991630 2.394420 1.739747 1.903956 2.374587 3.072219 2.240693 1.787968 1.492893 2.528272 2.100123 2.280881 2.664827 1.617976 2.634943 1.310345 1.457060 2.036112 1.335121 1.371812 1.862543 1.322865 1.059705 1.463695 1.722874 1.335207 1.622250 1.334597 0.990383 1.387325 1.487862 1.549341 1.267568 1.733475 1.928130 1.655912 1.137867 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4.655307 4.947281 5.193168 13.859450 13.834334 13.863988 29.746132 57.408550 57.403342 57.405453 57.402650 57.403022 57.410162 57.407007 57.386678 57.388631 57.393899 57.391809 57.397309 57.384659 80.073023 80.072505 80.072111 80.072968 105.855196 105.852145 105.846636 105.843407 495.416909 1.414534608555D+03 PT5576.500S 2017-07-21T03:46:28.000+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 S O O O O N N N 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 1.155452 -0.475302 -0.548570 -0.206368 -0.210773 -0.760961 -0.400359 -0.441929 0.048384 -0.141654 -0.218216 -0.231908 0.262391 0.520963 -0.339715 -0.436561 0.427705 -0.466840 -0.799721 -0.011681 0.214648 -0.812677 0.339969 0.313184 0.277250 0.325253 0.236908 0.310592 0.314594 0.264638 0.239785 0.265731 0.237650 0.237424 0.273205 0.237511 0.00000 -14.08004 -14.06299 -14.05703 -13.99389 -10.04198 -10.02674 -9.99118 -9.98799 -9.98203 -9.96404 -9.94156 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.31934 -18.77904 -18.77349 -18.75660 -18.71985 -14.08004 -14.06299 -14.05703 -13.99389 -10.04198 -10.02674 -9.99118 -9.98799 -9.98203 -9.96404 -9.94156 -9.93662 -9.93094 -9.93056 -9.92039 -9.91887 -9.91536 -7.90921 -5.92885 -5.92799 -5.92627 -0.99244 -0.97099 -0.95519 -0.92065 -0.89370 -0.88480 -0.86192 -0.82035 -0.80601 -0.74364 -0.72893 -0.70583 -0.68884 -0.67385 -0.64896 -0.61270 -0.59387 -0.58856 -0.57088 -0.55158 -0.53608 -0.51016 -0.50144 -0.49333 -0.47567 -0.45290 -0.44702 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74106 1.22734 0.97827 1.00453 1.14972 0.58220 1.79688 1.79705 1.79583 0.20980 0.20881 0.20848 0.69118 0.70263 0.69272 0.50676 0.40726 0.30725 1.13289 0.85883 0.98593 1.01775 1.18993 1.22156 0.84213 0.45724 0.47561 0.28323 1.13285 0.85890 0.97893 1.01277 1.22814 0.92467 1.11396 0.50703 0.34202 0.44973 1.13254 0.85916 0.97573 0.85703 1.16924 1.17361 1.02512 0.38218 0.35806 0.31026 1.13253 0.85917 0.97573 0.86301 1.22185 1.13157 1.02152 0.37446 0.35460 0.30300 1.15937 0.83091 0.82168 0.83808 1.03978 0.96387 1.03390 0.37967 0.19341 0.39033 1.15910 0.83119 0.82484 0.73181 1.02754 1.01514 1.08993 0.21292 0.19989 0.33957 1.15915 0.83111 0.82441 0.74958 0.99571 1.04017 1.08263 0.19239 0.23237 0.33885 1.15966 0.83039 0.87811 0.73149 1.06520 0.93838 0.95733 0.31860 0.01258 0.18546 1.17444 0.81389 0.75088 0.58575 0.77791 0.88979 0.90943 0.01653 0.05275 0.11336 1.17442 0.81393 0.76224 0.56531 0.93151 0.84604 0.82583 0.04086 0.00705 0.17891 1.17438 0.81405 0.75531 0.54269 0.88211 0.90518 0.82907 -0.01970 0.19728 0.15264 1.17439 0.81446 0.78424 0.14589 0.82582 0.86658 0.85040 0.12201 -0.00006 0.14509 1.17443 0.81409 0.77034 0.30368 0.82530 0.87204 0.86278 -0.08375 -0.05748 0.00791 1.17435 0.81405 0.75261 0.57079 0.87469 0.91194 0.83753 0.03120 0.20246 0.17996 1.17433 0.81411 0.74633 0.55834 0.90791 0.86892 0.85367 0.18887 0.11558 0.20421 1.17447 0.81411 0.77120 0.27746 0.86846 0.80745 0.86064 -0.02591 -0.06299 0.08557 1.17433 0.81412 0.74955 0.54402 0.87146 0.92061 0.84433 0.14122 0.22315 0.14022 1.17417 0.81433 0.72280 0.72972 0.88240 0.94420 0.91614 0.15296 0.25389 0.19913 1.17453 0.81409 0.79119 0.27626 0.85355 0.83158 0.80854 0.17695 0.09114 0.13691 1.17459 0.81418 0.79564 0.24509 0.88783 0.79356 0.78377 0.06174 0.11238 0.10913 1.17418 0.81430 0.72482 0.72764 0.86785 0.94165 0.93209 0.14946 0.24045 0.22496 0.48204 0.18424 0.49844 0.17761 0.50584 0.20047 0.50188 0.17160 0.51392 0.25467 0.49314 0.19226 0.49728 0.18915 0.50865 0.23829 0.50529 0.25364 0.50723 0.23211 0.50535 0.25364 0.50430 0.25494 0.50431 0.22156 0.50477 0.25749 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 S O O O O N N N 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 0.992234 -0.465108 -0.548996 -0.242922 -0.237455 -0.650991 -0.431932 -0.446363 -0.077211 -0.084716 -0.146101 -0.233019 0.271166 0.510659 -0.349576 -0.432268 0.429530 -0.423016 -0.789739 0.045250 0.222091 -0.797414 0.333723 0.323960 0.293682 0.326517 0.231409 0.314601 0.313576 0.253054 0.241064 0.260665 0.241014 0.240753 0.274134 0.237745 0.00000 7.24751730e-02 3.47983997e-01 -3.79604011e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1842 0.8845 -9.6486 9.6908 -64.6874 -160.4546 -136.7272 6.6687 8.2382 2.9521 55.9357 -39.8315 -16.1042 6.6687 8.2382 2.9521 26.3110 -76.8360 30.0123 -16.2572 -28.0842 -138.6453 -22.6402 0.0013 -20.7282 9.8165 -6631.8964 -3189.3156 -804.2747 125.7607 -266.7161 225.3726 138.9668 -253.5865 58.1412 -1859.4948 -1526.0396 -645.1255 90.0671 -93.3399 51.0163 0 -1420.2544273 9.64E-9 5.871E-5 41.5868287,-29.6137822,-11.9730466,4.9580468,6.1249067,2.1947891 C01 [X(C13H14N4O4S1)] 0.0724752 0.347984 -3.7960401 @ 0.000181686 0.000018046 -0.000062542 -0.000016961 -0.000004124 0.000018918 -0.000007203 -0.000145622 0.000085115 -0.000007895 0.000032618 -0.000040819 -0.000002636 0.000053954 -0.000028663 -0.000150144 0.000098258 -0.000027378 -0.000052038 -0.000046805 0.000105641 -0.000018644 0.000044384 -0.000016058 -0.000034284 -0.000042803 -0.000059004 -0.000241839 0.000214239 0.000019944 0.000113944 -0.000048162 -0.000006677 0.000122610 -0.000049250 -0.000012262 0.000036537 0.000064719 -0.000017063 0.000005682 -0.000002960 0.000025211 0.000019757 -0.000044431 -0.000011004 0.000002712 0.000005992 0.000009355 0.000045427 0.000108635 -0.000033466 -0.000047413 -0.000033566 -0.000043220 -0.000028277 -0.000012955 0.000017924 0.000069291 -0.000043655 0.000126920 -0.000087985 -0.000116507 0.000041727 0.000073580 0.000035223 -0.000011927 0.000011234 -0.000072845 -0.000001586 -0.000046611 -0.000010642 0.000035320 -0.000000329 0.000017091 -0.000015681 0.000003158 -0.000009632 0.000015332 -0.000006418 0.000023467 -0.000012922 0.000033235 -0.000010933 -0.000058499 0.000017775 -0.000004898 -0.000015166 0.000012126 -0.000017088 0.000012932 -0.000017653 0.000013096 -0.000002507 0.000014237 -0.000013633 0.000014006 -0.000008147 0.000011491 -0.000027230 -0.000008136 -0.000009707 -0.000021892 -0.000001548 -0.000012591 0.000013143 0.000021167 0.000011597 -0.000015920 308.2284999999998 AuxInfo=1/0/N:19,22,15,16,11,12,18,17,21,14,10,20,13,7,8,9,6,5,4,2,3,1/E:(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.1,21.1/rA:36SO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;;s1;s10;s10;s6s7s9;s8;s11s14;s12s14;s7;s17;s17;s4s9s18;s5s8;s21;s6;s11;s12;s15;s16;s7;s8;s18;s19;s19;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000146236 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H14N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2284999999998 0 1 AuxInfo=1/0/N:19,22,15,16,11,12,18,17,21,14,10,20,13,7,8,9,6,5,4,2,3,1/E:(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.1,21.1/rA:36SO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;;s1;s10;s10;s6s7s9;s8;s11s14;s12s14;s7;s17;s17;s4s9s18;s5s8;s21;s6;s11;s12;s15;s16;s7;s8;s18;s19;s19;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16556.inp" -scrdir="/scratch/" chk=000146236-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 000146236 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 32 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000062 0.104324 0.021654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.188498e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1882.0155735478 256 596 256 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2284999999998 AuxInfo=1/0/N:19,22,15,16,11,12,18,17,21,14,10,20,13,7,8,9,6,5,4,2,3,1/E:(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.1,21.1/rA:36SO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;;s1;s10;s10;s6s7s9;s8;s11s14;s12s14;s7;s17;s17;s4s9s18;s5s8;s21;s6;s11;s12;s15;s16;s7;s8;s18;s19;s19;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.611937 0.000000 1.628797 2.811479 0.000000 5.160185 4.940167 6.729614 0.000000 7.062428 7.433389 8.096735 6.315829 0.000000 1.884446 2.872492 2.660655 4.682670 7.790703 0.000000 4.123318 4.578648 4.996946 4.087452 8.806329 2.377209 0.000000 6.066778 6.841844 6.702808 6.960360 2.350044 6.899486 8.345111 0.000000 3.083271 3.263208 4.538449 2.343267 6.698325 2.339972 2.401071 6.528481 0.000000 1.876052 2.892845 2.849319 4.954416 5.292917 3.003938 4.966500 4.194761 3.355738 0.000000 2.853198 3.299092 4.143652 4.057414 4.265604 3.737524 5.211556 3.770052 3.113038 1.403868 0.000000 2.789910 4.040198 3.020950 6.193087 5.393245 3.820828 5.884400 3.723262 4.581629 1.405822 2.480917 0.000000 2.861797 3.369031 3.983426 3.534061 7.666599 1.387700 1.402663 7.159123 1.320908 3.617391 3.861103 4.647201 0.000000 4.652068 5.458229 5.360675 5.997407 2.991790 5.533389 7.095164 1.417757 5.277193 2.778442 2.452663 2.458127 5.854570 0.000000 4.155233 4.656658 5.249256 4.713366 2.908713 4.986518 6.335664 2.497013 4.249206 2.412159 1.409813 2.853776 5.060327 1.424454 0.000000 4.103940 5.199008 4.413574 6.627758 4.392459 5.040357 6.889371 2.423808 5.405635 2.402660 2.840307 1.405121 5.672014 1.425113 2.468741 0.000000 5.278640 5.520312 6.319997 3.652990 9.062032 3.674597 1.409645 8.925223 2.835515 5.915030 5.867566 6.917243 2.431775 7.767389 6.873786 7.777652 0.000000 5.417258 5.463105 6.712438 2.416557 8.233620 4.144126 2.391570 8.421221 2.470551 5.764778 5.394189 6.887446 2.758103 7.338171 6.286509 7.594065 1.374725 0.000000 6.579944 6.850334 7.440917 4.978946 10.443932 4.848431 2.474902 10.283186 4.337925 7.315828 7.345223 8.230956 3.778061 9.157024 8.325160 9.105422 1.508228 2.565142 0.000000 4.494155 4.456536 5.964838 1.266377 6.942483 3.659517 2.821275 7.190171 1.429420 4.601493 4.043410 5.816966 2.386791 6.088822 4.936885 6.456894 2.492599 1.479469 3.918559 0.000000 7.084269 7.669931 7.897881 7.092475 1.261372 7.862841 9.080115 1.405990 7.118190 5.225827 4.482856 4.993140 7.925813 2.547552 3.076716 3.778310 9.480720 8.800683 10.842133 7.545963 0.000000 8.473858 9.127587 9.153656 8.531377 2.455519 9.243217 10.465189 2.453760 8.588647 6.601156 5.971043 6.171108 9.349128 3.835338 4.575916 4.834022 10.860389 10.198981 12.177086 8.993884 1.527737 0.000000 2.431721 3.445066 2.581484 5.616351 8.696522 1.026552 2.635282 7.639539 3.288715 3.748745 4.660008 4.328975 2.140656 6.286306 5.879947 5.614087 4.039344 4.773553 4.968398 4.520000 8.684439 10.017025 0.000000 2.990448 2.983782 4.514978 3.169369 4.722538 3.681061 4.815276 4.674841 2.498865 2.177479 1.093511 3.463123 3.497326 3.451833 2.185119 3.933012 5.311764 4.692786 6.818064 3.263566 5.181152 6.704077 4.674912 0.000000 2.876975 4.275784 2.491481 6.977144 6.436892 3.850106 6.054636 4.611878 5.124851 2.177558 3.462160 1.094070 4.920304 3.461139 3.947326 2.189656 7.226193 7.389758 8.443188 6.450278 5.946450 7.018202 4.101699 4.351038 0.000000 5.027823 5.307361 6.243195 4.521887 2.195669 5.759930 6.830493 2.746692 4.618261 3.409608 2.175984 3.944348 5.615743 2.181494 1.090665 3.454422 7.171862 6.395940 8.621535 5.015789 2.787696 4.307667 6.709530 2.526921 5.037976 0.000000 4.953724 6.131267 4.971286 7.672674 4.899920 5.846175 7.725078 2.637671 6.411632 3.401119 3.937212 2.164880 6.572411 2.191516 3.462869 1.096916 8.656359 8.547943 9.923850 7.471679 4.039992 4.786457 6.298242 5.029904 2.519938 4.360889 0.000000 4.423583 5.007839 4.980746 5.108277 9.586977 2.580209 1.021188 8.934229 3.312932 5.444854 5.900444 6.212363 2.117347 7.670773 7.041293 7.295543 2.107547 3.313828 2.613179 3.842240 9.766470 11.115957 2.422355 5.611991 6.207253 7.628098 8.044625 0.000000 6.523998 7.433401 6.935526 7.856874 3.221317 7.361846 8.910103 1.023250 7.251660 4.694253 4.526334 3.929350 7.752066 2.073753 3.378645 2.526741 9.572121 9.170964 10.887290 7.995051 2.067121 2.504759 8.007354 5.507987 4.639013 3.751826 2.289427 9.415360 0.000000 6.464717 6.417427 7.793931 2.682076 8.657448 5.235965 3.393559 9.077622 3.453065 6.720639 6.212363 7.850067 3.849556 8.086048 6.987135 8.463683 2.147032 1.092122 2.823130 2.210832 9.319586 10.683238 5.854603 5.457564 8.406138 6.953170 9.421174 4.236163 9.865109 0.000000 6.739882 6.896927 7.484888 5.644849 11.227109 5.033589 2.780684 10.992557 4.819053 7.727223 7.865202 8.661703 4.114485 9.795579 8.956353 9.652928 2.172366 3.293361 1.106876 4.551854 11.614594 12.984196 4.996406 7.311275 8.780829 9.308963 10.472293 2.658601 11.585090 3.595506 0.000000 7.417930 7.577266 8.393669 5.026947 10.718568 5.766123 3.400972 10.774356 4.893632 8.038059 7.903884 9.007070 4.578739 9.712908 8.805063 9.796060 2.151789 2.689733 1.100457 4.164349 11.210249 12.531476 5.982891 7.297453 9.307883 8.977026 10.643733 3.683035 11.429818 2.495236 1.784408 0.000000 6.863581 7.366061 7.571566 5.626733 10.628010 5.032796 2.795973 10.311977 4.819937 7.506510 7.640559 8.264152 4.122653 9.234360 8.545306 9.097285 2.172573 3.283631 1.106869 4.542760 10.924060 12.188780 5.041664 7.252666 8.407970 8.900956 9.827324 2.689447 10.836905 3.579117 1.789482 1.784926 0.000000 8.744398 9.554538 9.346115 8.816487 3.165256 9.345511 10.487556 2.772910 8.790034 6.874516 6.357196 6.329880 9.456632 4.136346 5.005020 4.971165 10.879695 10.293239 12.122831 9.189959 2.185737 1.105894 10.068297 7.137167 7.106090 4.842907 4.790079 11.087694 2.586405 10.774248 12.966681 12.484326 12.036754 0.000000 9.229216 9.763275 10.021957 8.773430 2.566313 9.974405 11.060599 3.372489 9.104185 7.372492 6.587015 7.082572 9.964938 4.669430 5.177628 5.793684 11.343306 10.575081 12.656846 9.367183 2.146969 1.099024 10.798541 7.196747 7.982630 4.695467 5.835531 11.770876 3.573711 10.966205 13.494579 12.928722 12.712107 1.791242 0.000000 8.699025 9.346168 9.241171 9.271395 3.193870 9.637157 11.053225 2.744468 9.166839 6.850922 6.354321 6.287612 9.877064 4.113374 5.007303 4.924779 11.551330 10.941492 12.896818 9.692140 2.189424 1.105800 10.366522 7.155937 7.048145 4.869272 4.722965 11.662800 2.527238 11.488356 13.654007 13.310836 12.913397 1.791167 1.792384 0.000000 C13H14N4O4S 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 0 308.2284999999998 AuxInfo=1/0/N:19,22,15,16,11,12,18,17,21,14,10,20,13,7,8,9,6,5,4,2,3,1/E:(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.1,21.1/rA:36SO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;;s1;s10;s10;s6s7s9;s8;s11s14;s12s14;s7;s17;s17;s4s9s18;s5s8;s21;s6;s11;s12;s15;s16;s7;s8;s18;s19;s19;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3776296 0.1360291 0.1108125 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= 13530 NPrTT= 69138 LenC2= 11080 LenP2D= 34230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.93D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 247 247 247 247 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1419.38185570761 -1417.42416265527 1.957693052339 -1418.84275370202 -1.418591046747 -1416.68081004912 2.161943652900 -1420.18491504648 -3.504104997360 -1420.11367408572 0.071240960762 -1420.21948413068 -0.105810044964 -1420.25087401941 -0.031389888725 -1420.25398028303 -0.003106263625 -1420.25422547715 -0.000245194118 -1420.25432365279 -0.000098175642 -1420.25432876239 -0.000005109592 -1420.25439913051 -0.000070368124 -1420.25439943331 -0.000000302804 -1420.25439892645 0.000000506860 -1420.25440117209 -0.000002245635 -1420.25440169601 -0.000000523921 -1420.25440173552 -0.000000039506 -1420.25440173919 -0.000000003674 -1420.25440173922 -0.000000000034 -1420.25440173928 -0.000000000053 -1420.25440173927 0.000000000005 -1420.25440174 22 1.414534841972e+03 -7.096749006735e+03 2.379944189476e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218722 IEndB= 218722 NGot= 402653184 MDV= 402516895 LenX= 402516895 LenY= 402450918 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 5.41D+02 1.10D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.12D+02 3.77D+00. 108 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 8.75D-01 2.00D-01. 108 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 6.10D-04 2.34D-03. 92 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.38D-07 3.30D-05. 19 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.97D-11 4.99D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 4.45D-15 9.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 546 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.568 -20.616 221.497 1.662 -29.726 150.595 463.198 -80.893 484.133 16.015 -143.195 373.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4116.500S 2017-07-21T04:03:49.000+02:00 -88.31933 -18.77903 -18.77349 -18.75661 -18.71984 -14.08003 -14.06298 -14.05702 -13.99388 -10.04197 -10.02675 -9.99118 -9.98799 -9.98202 -9.96403 -9.94155 -9.93661 -9.93094 -9.93055 -9.92039 -9.91887 -9.91536 -7.90920 -5.92885 -5.92798 -5.92626 -0.99243 -0.97099 -0.95518 -0.92065 -0.89369 -0.88479 -0.86191 -0.82035 -0.80600 -0.74363 -0.72893 -0.70583 -0.68884 -0.67385 -0.64896 -0.61269 -0.59387 -0.58856 -0.57087 -0.55157 -0.53608 -0.51016 -0.50144 -0.49332 -0.47566 -0.45289 -0.44701 -0.43268 -0.42896 -0.42406 -0.41441 -0.40599 -0.40389 -0.40040 -0.39340 -0.38714 -0.38413 -0.38107 -0.37467 -0.36537 -0.36036 -0.33947 -0.33496 -0.33427 -0.33089 -0.30977 -0.29637 -0.27544 -0.26005 -0.25601 -0.25018 -0.24735 -0.23281 -0.22844 -0.22076 -0.21967 -0.21056 -0.18749 -0.11013 -0.08483 -0.06416 -0.05974 -0.04970 -0.04538 -0.01722 -0.00171 0.01415 0.01963 0.03112 0.05660 0.07444 0.07555 0.08108 0.08557 0.09504 0.10766 0.11691 0.12090 0.12235 0.13563 0.14525 0.14819 0.15297 0.15742 0.15838 0.16560 0.16818 0.18607 0.19252 0.20189 0.21296 0.22153 0.22810 0.23211 0.23684 0.24214 0.24797 0.24832 0.25615 0.26141 0.26691 0.27339 0.28415 0.28783 0.29739 0.30566 0.31130 0.31441 0.32525 0.32613 0.33095 0.33942 0.34429 0.34632 0.35707 0.36192 0.37423 0.37648 0.38257 0.38417 0.39062 0.40457 0.40822 0.41781 0.42001 0.42341 0.43009 0.44127 0.44910 0.45588 0.47649 0.48218 0.49125 0.49675 0.50046 0.51681 0.52474 0.54410 0.55290 0.55576 0.57474 0.58219 0.59493 0.60148 0.60473 0.61458 0.62678 0.64080 0.64240 0.66373 0.67315 0.69401 0.71145 0.72495 0.74324 0.75299 0.75687 0.76308 0.76889 0.78421 0.79276 0.79647 0.80870 0.81485 0.81984 0.82641 0.85468 0.87359 0.87728 0.87978 0.90262 0.91689 0.92742 0.93424 0.94850 0.96359 0.98158 0.98912 1.02536 1.02941 1.03592 1.03631 1.05014 1.06474 1.07772 1.08742 1.10464 1.11880 1.14357 1.18914 1.21742 1.22340 1.27608 1.29003 1.31840 1.34697 1.37619 1.38984 1.42614 1.45215 1.47031 1.59671 1.66046 1.72173 5.05526 5.08660 5.13853 7.38708 22.26377 22.32507 22.39260 22.40162 22.49808 22.52853 22.55479 22.59596 22.59768 22.60793 22.68425 22.69835 22.76068 31.41784 31.47328 31.48555 31.54049 41.42076 41.44912 41.52474 41.58242 191.62688 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 S O O O O N N N 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 0.992158 -0.465115 -0.548977 -0.242978 -0.237437 -0.651059 -0.431896 -0.446397 -0.077454 -0.084545 -0.146143 -0.233104 0.271501 0.510833 -0.349578 -0.432304 0.429415 -0.423063 -0.789795 0.045418 0.222056 -0.797525 0.333715 0.323955 0.293699 0.326486 0.231395 0.314587 0.313578 0.253085 0.241079 0.260675 0.241028 0.240790 0.274153 0.237763 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 S O O O O N N N N C C C C C C C C C C C C C 0.992158 -0.465115 -0.548977 -0.242978 -0.237437 -0.317345 -0.117309 -0.132818 -0.077454 -0.084545 0.177812 0.060594 0.271501 0.510833 -0.023092 -0.200909 0.429415 -0.169978 -0.047012 0.045418 0.222056 -0.044819 0.00000 -2.36194434e-01 5.72668623e-01 -3.76183731e+00 2.93568147e+02 -2.06164166e+01 2.21496645e+02 1.66238557e+00 -2.97255355e+01 1.50595372e+02 -54.7911 -5.5862 -3.3338 -0.0021 0.0004 0.0005 4.2000 17.4629 29.0784 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -54.7698 17.4334 29.0595 39.8844 54.6566 69.9014 81.2580 94.2518 105.1971 111.4431 135.0262 165.1331 173.5195 179.4483 203.9211 205.3755 216.2871 248.2085 288.4188 306.8439 327.6685 337.3905 356.0362 379.6680 413.8659 415.3661 437.6255 479.6412 497.2423 523.5949 546.1768 549.2640 552.7667 567.8648 582.1816 615.9033 646.7713 648.6256 662.0587 675.2846 687.2986 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