Gaussian 09 GINC-KIMIK2019 CBGUSER 000254335 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.21509999999984 0 1 AuxInfo=1/0/N:20,18,17,19,15,16,13,14,11,10,9,12,8,6,7,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1/rA:34SOOOO1N2N2CC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s3;s1s8;s6s9;s2;s4s5s10;s11;s11;s13;s14;s4;s3;s15s16;s17;s8;s13;s14;s17;s17;s15;s16;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23435.inp" -scrdir="/scratch/" chk=000254335.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000254335 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 32 16 16 16 16 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 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 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 (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 2 3 3 4 4 5 6 6 8 8 9 10 11 11 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 20 7 9 8 11 8 18 12 17 12 7 10 9 21 10 12 13 14 15 22 16 23 19 26 19 27 20 24 25 28 29 30 31 32 33 34 1.7653 1.7336 1.446 1.3908 1.4058 1.4499 1.3626 1.4698 1.2083 1.2444 1.4283 1.4974 1.1151 1.3721 1.4895 1.3977 1.4055 1.3986 1.0894 1.3938 1.087 1.3978 1.0901 1.4019 1.09 1.5122 1.1042 1.106 1.098 1.0952 1.0937 1.0875 1.0964 1.0991 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 12 7 1 2 2 2 3 3 9 1 1 8 6 6 9 2 2 13 4 4 5 11 11 15 11 11 16 13 13 19 14 14 19 4 4 4 20 20 24 3 3 3 28 28 29 15 15 16 17 17 17 32 32 33 1 2 3 4 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 9 11 18 17 10 6 3 9 21 9 21 21 8 10 10 9 12 12 13 14 14 5 10 10 15 22 22 16 23 23 19 26 26 19 27 27 20 24 25 24 25 25 28 29 30 29 30 30 16 31 31 32 33 34 33 34 34 91.1366 119.1156 117.2962 117.6101 115.2575 111.829 110.83 103.6611 110.6549 113.6856 103.2068 114.9928 119.8462 108.8021 131.3431 112.9747 118.3419 128.6587 124.3804 112.9435 122.6511 124.2668 109.2124 126.5208 117.9546 121.1256 120.8967 118.0442 119.9416 122.0142 120.6618 119.3925 119.945 120.526 119.6437 119.8298 109.7803 108.4318 100.1429 113.0528 113.4669 111.0984 110.6624 102.3436 109.5177 111.5059 110.7671 111.7497 120.1599 120.0187 119.8212 111.5674 111.5173 111.4106 107.7031 107.4805 106.9249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 11 11 11 8 8 18 18 18 8 8 8 17 17 12 12 12 10 7 7 2 2 3 3 21 21 1 1 8 8 6 6 9 9 2 2 14 14 2 2 13 13 11 11 22 22 11 11 23 23 13 13 26 26 14 14 27 27 4 4 4 24 24 24 25 25 25 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 7 9 9 8 8 8 11 11 8 8 8 18 18 18 12 12 17 17 17 7 10 10 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 6 8 10 3 9 21 13 14 2 9 21 28 29 30 5 10 20 24 25 1 9 12 1 10 1 10 1 10 6 12 6 12 4 5 4 5 15 22 15 22 16 23 16 23 19 26 19 26 19 27 19 27 16 31 16 31 15 31 15 31 32 33 34 32 33 34 32 33 34 0.032 179.0733 0.0237 68.884 -168.7857 -44.9857 -22.9794 158.802 57.5988 -58.6863 176.0847 -47.0424 -165.9629 75.3507 -1.8147 178.1526 -75.9445 48.0069 164.4355 -0.0783 0.0996 -178.2509 149.5062 -31.6921 -90.0806 88.721 28.5881 -152.6102 -0.0686 178.0722 -178.9706 -0.8298 -71.9607 108.0057 109.9841 -70.0495 -178.4271 -0.1614 -0.3755 177.8902 178.2846 -1.6858 0.0307 -179.9397 0.2891 179.9859 -177.9808 1.7161 0.4057 -179.8441 -179.6245 0.1256 0.1333 179.9451 -179.5619 0.2499 -0.4916 179.6963 179.7588 -0.0533 -169.5579 -49.0731 70.3145 69.23 -170.2852 -50.8976 -58.4487 62.0361 -178.5763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 204 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 10276 LenP2D= 32589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.43D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00512 0.00656 0.00795 0.00977 0.01376 0.01446 0.01490 0.01935 0.02018 0.02062 0.02088 0.02093 0.02098 0.02112 0.02115 0.02121 0.02135 0.02201 0.02339 0.03230 0.04792 0.05083 0.05168 0.05580 0.05660 0.05774 0.05877 0.07356 0.08445 0.09638 0.10074 0.10672 0.11635 0.13746 0.15664 0.15896 0.15998 0.15999 0.16001 0.16007 0.16008 0.16026 0.16038 0.16103 0.16280 0.20246 0.21519 0.21898 0.22006 0.22105 0.22938 0.23532 0.24250 0.24428 0.25018 0.25211 0.25850 0.26199 0.27311 0.30207 0.30717 0.31219 0.32077 0.32457 0.32982 0.33098 0.33250 0.33640 0.33855 0.33973 0.34090 0.34246 0.34382 0.34802 0.34828 0.35035 0.35087 0.35158 0.35177 0.36102 0.37668 0.38410 0.39936 0.41565 0.42196 0.44777 0.45610 0.45755 0.46054 0.48253 0.48722 0.51927 0.52521 0.64806 0.99488 RFO step: Lambda=-6.46780073D-08. 1 2 0.00082183 0.00000025 0.00000020 0.00000009 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 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 3.88485 3.33197 2.76302 2.68439 2.73313 2.80373 2.61601 2.83794 2.36519 2.39017 2.64728 2.87627 2.09079 2.65261 2.83675 2.67453 2.67125 2.67249 2.06615 2.66473 2.06823 2.66982 2.07052 2.67593 2.07027 2.89183 2.08660 2.08087 2.08284 2.07850 2.08977 2.06921 2.08954 2.08479 2.08359 1.50356 2.05656 2.02489 2.03068 2.11773 1.84189 1.98985 1.85115 1.91202 1.97886 1.79994 1.93284 2.06636 1.98840 2.22825 1.97308 2.05214 2.25683 2.16251 2.00632 2.11431 2.17592 1.91628 2.18996 2.07144 2.10775 2.10313 2.08310 2.07668 2.12336 2.11033 2.07825 2.09451 2.10132 2.08513 2.09671 1.92939 1.89129 1.79946 1.94942 1.95947 1.92821 1.93968 1.82673 1.92728 1.93750 1.91319 1.91814 2.08574 2.09894 2.09849 1.91156 1.93492 1.93699 1.88971 1.88768 1.90175 0.00745 -3.12212 0.00100 1.28033 -2.81292 -0.72617 -0.30589 2.84585 1.14274 -0.97792 -3.06892 -0.79117 -2.88383 1.33596 -0.04880 3.04627 -1.46463 0.67700 2.72099 -0.01502 0.01704 -3.07818 2.72961 -0.39066 -1.35693 1.80599 0.65653 -2.46373 -0.00883 3.07964 3.11223 -0.08248 -1.00168 2.09292 2.19506 -0.99352 3.13494 -0.05092 -0.01741 3.07992 3.14064 -0.01019 0.00889 3.14125 0.01260 3.13906 -3.08485 0.04161 0.00469 3.13947 -3.12741 0.00737 0.00057 3.13547 -3.12575 0.00915 -0.00936 3.13892 3.13909 0.00418 -3.04708 -0.96288 1.15313 1.12876 -3.07023 -0.95422 -1.04827 1.03593 -3.13125 -0.00002 0.00003 -0.00004 -0.00003 0.00005 -0.00004 0.00003 -0.00002 0.00011 -0.00001 0.00007 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 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 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00061 0.00013 -0.00006 -0.00003 0.00013 -0.00002 0.00000 -0.00003 0.00002 0.00003 0.00016 0.00008 -0.00002 0.00000 0.00001 0.00002 0.00005 0.00005 0.00002 0.00002 0.00002 0.00003 0.00001 0.00006 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 0.00004 0.00006 0.00012 -0.00011 -0.00004 -0.00012 0.00018 0.00007 -0.00003 0.00010 -0.00001 -0.00011 -0.00002 0.00011 -0.00006 -0.00005 -0.00005 0.00015 -0.00012 -0.00001 0.00002 -0.00001 0.00008 0.00004 -0.00012 0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 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-0.00034 -0.00016 -0.00068 -0.00075 -0.00082 -0.00002 0.00000 -0.00057 -0.00058 -0.00056 0.00016 -0.00043 -0.00017 -0.00086 -0.00045 -0.00066 -0.00025 -0.00089 -0.00048 0.00050 0.00019 0.00010 -0.00020 0.00028 0.00029 0.00059 0.00060 -0.00007 0.00007 0.00010 0.00024 0.00005 0.00005 -0.00010 -0.00010 -0.00001 -0.00001 -0.00014 -0.00014 0.00001 0.00001 0.00001 0.00001 -0.00008 -0.00004 -0.00009 -0.00005 0.00008 0.00004 0.00008 0.00004 -0.00056 -0.00047 -0.00050 -0.00060 -0.00051 -0.00054 -0.00048 -0.00039 -0.00042 3.88411 3.33214 2.76285 2.68431 2.73329 2.80362 2.61609 2.83786 2.36529 2.39022 2.64757 2.87639 2.09078 2.65256 2.83667 2.67456 2.67129 2.67251 2.06616 2.66471 2.06826 2.66983 2.07053 2.67598 2.07027 2.89188 2.08661 2.08086 2.08287 2.07851 2.08981 2.06922 2.08955 2.08480 2.08362 1.50367 2.05665 2.02486 2.03061 2.11758 1.84208 1.99001 1.85117 1.91207 1.97883 1.79980 1.93277 2.06643 1.98830 2.22828 1.97303 2.05210 2.25691 2.16251 2.00635 2.11428 2.17587 1.91631 2.18998 2.07146 2.10770 2.10317 2.08313 2.07661 2.12341 2.11032 2.07823 2.09454 2.10132 2.08515 2.09669 1.92935 1.89135 1.79956 1.94940 1.95942 1.92817 1.93973 1.82675 1.92741 1.93753 1.91299 1.91814 2.08573 2.09896 2.09848 1.91155 1.93494 1.93697 1.88978 1.88765 1.90173 0.00756 -3.12210 0.00067 1.28002 -2.81315 -0.72644 -0.30506 2.84652 1.14254 -0.97826 -3.06907 -0.79185 -2.88458 1.33513 -0.04882 3.04627 -1.46520 0.67642 2.72043 -0.01486 0.01661 -3.07835 2.72875 -0.39110 -1.35759 1.80575 0.65564 -2.46421 -0.00834 3.07983 3.11233 -0.08269 -1.00141 2.09321 2.19565 -0.99291 3.13487 -0.05085 -0.01731 3.08016 3.14070 -0.01013 0.00879 3.14115 0.01259 3.13906 -3.08499 0.04147 0.00470 3.13948 -3.12740 0.00738 0.00049 3.13543 -3.12584 0.00910 -0.00928 3.13897 3.13917 0.00422 -3.04765 -0.96335 1.15262 1.12816 -3.07073 -0.95476 -1.04876 1.03554 -3.13168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000015 0.004010 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.039829e-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 2 3 3 4 4 5 6 6 8 8 9 10 11 11 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 20 7 9 8 11 8 18 12 17 12 7 10 9 21 10 12 13 14 15 22 16 23 19 26 19 27 20 24 25 28 29 30 31 32 33 34 2.0558 1.7632 1.4621 1.4205 1.4463 1.4837 1.3843 1.5018 1.2516 1.2648 1.4009 1.5221 1.1064 1.4037 1.5011 1.4153 1.4136 1.4142 1.0934 1.4101 1.0945 1.4128 1.0957 1.416 1.0955 1.5303 1.1042 1.1011 1.1022 1.0999 1.1059 1.095 1.1057 1.1032 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 8 12 7 1 2 2 2 3 3 9 1 1 8 6 6 9 2 2 13 4 4 5 11 11 15 11 11 16 13 13 19 14 14 19 4 4 4 20 20 24 3 3 3 28 28 29 15 15 16 17 17 17 32 32 33 1 2 3 4 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 9 11 18 17 10 6 3 9 21 9 21 21 8 10 10 9 12 12 13 14 14 5 10 10 15 22 22 16 23 23 19 26 26 19 27 27 20 24 25 24 25 25 28 29 30 29 30 30 16 31 31 32 33 34 33 34 34 86.1479 117.8321 116.0175 116.3492 121.3369 105.5326 114.0103 106.0628 109.5506 113.3802 103.1287 110.7434 118.394 113.9267 127.6694 113.049 117.579 129.3071 123.9026 114.9539 121.1409 124.6708 109.7947 125.4755 118.6848 120.7654 120.5007 119.353 118.9852 121.6596 120.9127 119.0748 120.0068 120.397 119.4691 120.1328 110.5457 108.3628 103.1014 111.6935 112.2691 110.4785 111.1356 104.664 110.425 111.0108 109.618 109.9014 119.5039 120.2603 120.2347 109.5241 110.8628 110.9811 108.2725 108.1564 108.9625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 7 11 11 11 8 8 18 18 18 8 8 8 17 17 12 12 12 10 7 7 2 2 3 3 21 21 1 1 8 8 6 6 9 9 2 2 14 14 2 2 13 13 11 11 22 22 11 11 23 23 13 13 26 26 14 14 27 27 4 4 4 24 24 24 25 25 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 9 9 8 8 8 11 11 8 8 8 18 18 18 12 12 17 17 17 7 10 10 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 6 8 10 3 9 21 13 14 2 9 21 28 29 30 5 10 20 24 25 1 9 12 1 10 1 10 1 10 6 12 6 12 4 5 4 5 15 22 15 22 16 23 16 23 19 26 19 26 19 27 19 27 16 31 16 31 15 31 15 31 32 33 34 32 33 34 32 33 0.4266 -178.8844 0.0573 73.3578 -161.1687 -41.6063 -17.5263 163.0554 65.4744 -56.0306 -175.836 -45.3304 -165.2315 76.5448 -2.796 174.5383 -83.9171 38.7895 155.9013 -0.8606 0.9765 -176.3667 156.395 -22.3829 -77.7462 103.4759 37.6166 -141.1613 -0.506 176.4502 178.3179 -4.726 -57.3922 119.9156 125.7678 -56.9243 179.6186 -2.9174 -0.9975 176.4665 179.9456 -0.5836 0.5096 179.9804 0.722 179.8552 -176.7489 2.3843 0.2686 179.8786 -179.1876 0.4225 0.0326 179.6494 -179.0925 0.5243 -0.5362 179.847 179.8564 0.2395 -174.5849 -55.1688 66.0693 64.6729 -175.911 -54.6729 -60.0617 59.3543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.21509999999984 AuxInfo=1/0/N:20,18,17,19,15,16,13,14,11,10,9,12,8,6,7,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1/rA:34SOOOO1N2N2CC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s3;s1s8;s6s9;s2;s4s5s10;s11;s11;s13;s14;s4;s3;s15s16;s17;s8;s13;s14;s17;s17;s15;s16;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.895583 0.000000 3.532540 2.347916 0.000000 4.693558 3.399941 4.943933 0.000000 4.775555 3.283124 3.865204 2.273873 0.000000 2.509628 4.215937 4.538267 3.012797 3.407336 0.000000 1.765263 4.700452 4.693018 4.134417 4.478627 1.244378 0.000000 2.798486 1.445987 1.405765 4.094484 3.693302 3.803700 3.962982 0.000000 1.733617 2.314277 2.430978 3.399688 3.283161 2.335058 2.498599 1.497411 0.000000 2.534058 2.847610 3.386925 2.326126 2.412559 1.428263 2.259449 2.615216 1.372113 0.000000 5.089420 1.390794 2.988377 4.457825 4.322343 5.600518 6.047954 2.445864 3.632398 4.234726 0.000000 4.006050 2.906484 3.879345 1.362584 1.208265 2.505653 3.611599 3.291964 2.579641 1.489468 4.126636 0.000000 5.645401 2.466437 2.952508 5.746140 5.255668 6.551613 6.853464 2.925523 4.368565 5.201624 1.397711 5.225830 0.000000 6.047029 2.331018 4.338195 4.447330 4.771430 6.212255 6.790241 3.647101 4.568705 4.896090 1.405470 4.516291 2.459402 0.000000 6.990058 3.706370 4.304959 6.800920 6.394233 7.882691 8.207659 4.308675 5.735473 6.520478 2.396363 6.418426 1.398632 2.812125 0.000000 7.312346 3.616443 5.335654 5.756685 6.001889 7.603254 8.152963 4.819258 5.884729 6.278989 2.400021 5.858118 2.815378 1.393817 2.426520 0.000000 6.142856 4.287814 5.940675 1.469805 2.741215 4.373386 5.548055 5.236023 4.757899 3.709062 5.061068 2.423490 6.355015 4.743215 7.222503 5.869824 0.000000 4.258023 2.881315 1.449903 4.684547 3.015876 4.541499 4.968498 2.438814 2.974006 3.386914 3.587957 3.451613 3.703829 4.759658 4.953612 5.770600 5.471081 0.000000 7.722403 4.152682 5.326437 6.810066 6.716979 8.342466 8.781474 5.087353 6.376646 6.979719 2.766861 6.688573 2.429802 2.427529 1.397783 1.401868 7.020474 5.856592 0.000000 6.821833 5.525440 6.835839 2.439577 3.144154 4.670180 5.904555 6.280686 5.593603 4.346559 6.404807 3.078361 7.633666 6.197736 8.553530 7.313156 1.512228 6.146481 8.418126 0.000000 2.937692 2.114695 1.983928 4.967516 4.795614 4.507453 4.415314 1.115126 2.212858 3.492395 2.665001 4.312672 2.852152 3.863950 4.130105 4.874574 6.135115 3.322266 4.984310 7.257728 0.000000 5.273033 2.754630 2.294768 6.088336 5.327386 6.428526 6.606890 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74115 1.22717 0.97962 1.00543 1.11633 0.85644 1.79332 1.80065 1.80070 0.21076 0.20967 0.20994 0.64667 0.73830 0.73556 0.34879 0.55483 0.60331 1.13226 0.85936 0.93613 0.91553 1.12404 1.04112 1.29464 0.33149 0.19676 0.46167 1.13230 0.85942 0.94132 0.88308 1.22334 1.25207 0.97520 0.40636 0.41410 0.13983 1.13237 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0 0 0 0 0 0 0 0 0 280.21509999999984 AuxInfo=1/0/N:20,18,17,19,15,16,13,14,11,10,9,12,8,6,7,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1/rA:34SOOOO1N2N2CC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s3;s1s8;s6s9;s2;s4s5s10;s11;s11;s13;s14;s4;s3;s15s16;s17;s8;s13;s14;s17;s17;s15;s16;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.002451 0.000000 3.450394 2.439375 0.000000 4.900180 3.619572 5.285672 0.000000 4.873544 2.990927 3.954819 2.335411 0.000000 2.686739 4.204255 4.633708 2.889967 3.480659 0.000000 2.055772 4.856771 4.863456 4.097817 4.597417 1.264824 0.000000 2.824518 1.462125 1.446308 4.282303 3.558215 3.811243 4.124176 0.000000 1.763201 2.384532 2.481050 3.564390 3.274786 2.339364 2.616877 1.522058 0.000000 2.662107 2.841592 3.522695 2.361628 2.449638 1.400883 2.324918 2.626462 1.403700 0.000000 5.158488 1.420518 3.120547 4.709736 4.099068 5.594911 6.203686 2.468823 3.698633 4.248887 0.000000 4.136033 2.831038 4.072324 1.384331 1.251605 2.482557 3.659136 3.286507 2.625541 1.501142 4.100831 0.000000 5.586960 2.502748 3.100498 6.044279 5.208508 6.553454 6.979963 2.919260 4.392928 5.241155 1.415302 5.301027 0.000000 6.225426 2.389629 4.471938 4.700599 4.450358 6.233747 6.993176 3.711073 4.693319 4.927660 1.413563 4.447039 2.463830 0.000000 6.934522 3.766477 4.459380 7.126096 6.368624 7.890603 8.337392 4.321821 5.774605 6.572444 2.434039 6.511673 1.414220 2.825379 0.000000 7.455971 3.694225 5.493323 6.037681 5.766493 7.629147 8.348912 4.888456 6.005153 6.326971 2.437366 5.841586 2.836777 1.410114 2.443708 0.000000 6.366456 4.512371 6.316353 1.501772 2.781518 4.282799 5.523143 5.438271 4.935262 3.760329 5.357903 2.452986 6.741954 5.023103 7.660355 6.212917 0.000000 4.091956 3.054558 1.483671 5.131869 3.292591 4.598582 5.014637 2.485079 2.990645 3.541256 3.889519 3.775205 4.094718 5.049298 5.383641 6.131781 5.981227 0.000000 7.768637 4.237004 5.496231 7.134023 6.613969 8.367845 8.951192 5.140548 6.466245 7.042136 2.819553 6.748564 2.459460 2.452403 1.412809 1.416039 7.444901 6.281347 0.000000 7.034390 5.716005 7.174562 2.492028 3.336995 4.622874 5.854669 6.458581 5.757174 4.431924 6.679568 3.202384 8.017358 6.452414 8.999169 7.646969 1.530292 6.587461 8.847594 0.000000 2.917114 2.108226 2.010687 5.059335 4.617072 4.455257 4.544238 1.106399 2.175700 3.431987 2.633322 4.230410 2.736184 3.895295 4.036017 4.893590 6.257866 3.364437 4.956197 7.368069 0.000000 5.130480 2.777785 2.434107 6.392223 5.373374 6.439542 6.716880 2.634224 4.149727 5.193022 2.186689 5.478366 1.093358 3.454802 2.182898 3.929183 7.231579 3.583101 3.449583 8.404364 2.361916 0.000000 6.249079 2.564636 4.908810 3.886419 3.986461 5.809217 6.693941 3.992592 4.653066 4.579923 2.166887 3.886645 3.444342 1.094462 3.919533 2.192340 4.057481 5.310121 3.454105 5.526797 4.336355 4.344523 0.000000 6.634333 4.149335 5.987074 2.125873 2.475256 4.840149 6.078137 5.243797 5.034148 4.036125 4.816608 2.584964 6.169330 4.397634 7.001364 5.515334 1.104184 5.593831 6.734720 2.193217 6.098579 6.718034 3.474882 0.000000 6.865920 4.986159 7.013230 2.053665 3.772444 4.840649 6.013462 5.987076 5.508789 4.400837 5.686278 3.273381 7.100369 5.150182 7.909807 6.234111 1.101148 6.848939 7.547945 2.198060 6.675508 7.690459 4.096348 1.811769 0.000000 7.482543 4.663480 4.907967 8.134812 7.268767 8.694981 9.043114 4.985213 6.481244 7.402393 3.425254 7.444949 2.169447 3.921009 1.095674 3.438478 8.712738 5.878009 2.178262 10.024019 4.584087 2.501956 5.015127 8.048502 8.990115 0.000000 8.323493 4.558894 6.511826 6.377800 6.314459 8.267309 9.058926 5.841249 6.841753 7.010202 3.429014 6.380191 3.932306 2.169930 3.438725 1.095537 6.340409 7.065210 2.182411 7.776070 5.882135 5.024608 2.523627 5.632049 6.217163 4.347358 0.000000 4.598832 2.694489 2.143690 4.471526 2.428144 4.549558 5.223486 2.682400 3.167221 3.361823 3.526803 3.153867 4.015165 4.464179 5.241013 5.585426 5.124071 1.102193 5.922657 5.751371 3.696438 3.790918 4.594873 4.626677 6.016924 5.882662 6.425618 0.000000 4.963894 3.899181 2.058464 6.171401 4.193384 5.657019 6.003776 3.352544 4.026779 4.638588 4.463349 4.816114 4.378969 5.635900 5.525234 6.554288 6.922332 1.099897 6.515955 7.484834 4.064444 3.746390 6.024960 6.440148 7.810266 5.852178 7.511329 1.814919 0.000000 3.652807 3.667747 2.137608 5.066811 3.352950 4.026351 4.337755 2.899403 2.841728 3.245336 4.727692 3.695971 5.042556 5.859556 6.383368 7.038001 6.016158 1.105858 7.270991 6.429906 3.787024 4.500342 5.987056 5.800428 6.928089 6.887898 7.944067 1.804498 1.805762 0.000000 8.816883 5.331687 6.514652 8.144774 7.648407 9.452221 10.028925 6.213240 7.551313 8.131866 3.914530 7.809560 3.450204 3.444248 2.180403 2.183040 8.372485 7.292905 1.094978 9.780082 5.974333 4.352667 4.362519 7.632577 8.416419 2.512567 2.517377 6.939452 7.449305 8.306740 0.000000 8.114324 6.508769 8.060382 3.445487 4.157121 5.727012 6.957942 7.375268 6.782204 5.490357 7.334503 4.185336 8.681483 6.941556 9.556949 8.019669 2.166900 7.429637 9.274695 1.105735 8.282633 9.147964 5.972923 2.559437 2.536443 10.597099 8.017089 6.518643 8.265912 7.342786 10.140698 0.000000 6.980833 6.238420 7.634657 2.718074 4.002129 4.399017 5.545087 6.832921 5.923086 4.536396 7.297411 3.586286 8.639506 7.131305 9.677958 8.368412 2.182059 7.119748 9.569022 1.103225 7.686525 8.978451 6.195296 3.108130 2.551082 10.700859 8.513326 6.395421 8.073750 6.831068 10.523423 1.790170 0.000000 6.814860 5.623434 6.754186 2.806401 2.865884 4.466196 5.682636 6.237296 5.540413 4.244127 6.661054 3.025476 7.914113 6.611852 8.963805 7.843472 2.183071 5.977680 8.943093 1.102591 7.232944 8.191799 5.801240 2.516934 3.111748 9.938321 8.082050 5.158536 6.809966 5.750022 9.904724 1.788344 1.795370 0.000000 0.3819037 0.2279449 0.1655298 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 10190 LenP2D= 32136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.18D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1310.53830446803 -1307.91873852918 2.619565938849 -1310.62014994786 -2.701411418679 -1310.82525511402 -0.205105166162 -1310.86814265027 -0.042887536247 -1310.91316509102 -0.045022440750 -1310.91798521777 -0.004820126745 -1310.91828809634 -0.000302878569 -1310.91837986918 -0.000091772841 -1310.91838615212 -0.000006282939 -1310.91840245269 -0.000016300575 -1310.91840154568 0.000000907015 -1310.91840285884 -0.000001313167 -1310.91840296596 -0.000000107115 -1310.91840304396 -0.000000078000 -1310.91840304811 -0.000000004157 -1310.91840304828 -0.000000000167 -1310.91840304826 0.000000000022 -1310.91840304832 -0.000000000063 -1310.91840305 19 1.307011676261e+03 -6.515611757976e+03 2.179206307056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.50248159e-01 -9.69668646e-01 4.44457225e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 8 8 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 -0.043695713 0.034518138 -0.020892656 0.015133901 -0.004585717 -0.006809050 -0.016787541 0.023006490 0.001649762 -0.000114881 0.002422513 -0.018931067 -0.002962349 0.005344337 0.066936908 0.009699977 -0.057953189 0.045516078 0.032096941 0.045650580 -0.042782123 -0.004159469 -0.008682870 -0.004386017 -0.007790560 0.000416064 -0.000353367 0.016015187 -0.004929110 0.003325195 0.005835500 -0.007161606 -0.002772626 -0.000424550 -0.000853385 -0.053054057 -0.002782582 0.009019526 0.001301807 -0.001487660 -0.000375789 0.001485311 -0.009200559 0.003325612 0.002108541 -0.000620610 -0.011965754 -0.001765378 -0.003973739 -0.008838032 -0.006530861 -0.003115762 0.000462697 0.006698021 -0.009383045 -0.005614466 0.002004137 0.009605649 0.002465283 0.007088930 0.007071067 -0.001683282 -0.000830272 0.000594571 0.001837885 0.000258739 0.004301111 -0.000592997 -0.001798433 0.000941504 -0.002150111 0.001218274 0.001517069 -0.003704396 0.006890975 -0.003004921 0.001758877 0.001308433 -0.000242537 -0.003879959 -0.000814089 0.001718610 -0.000226488 0.003458812 0.003223665 0.000617989 0.006546931 0.007256687 0.001229761 0.004267073 -0.004396707 -0.002757696 0.001019979 0.000117389 -0.005808225 0.001563421 0.000704708 -0.000793984 -0.004449134 -0.001690350 0.000481303 0.001521803 0.066936908 0.015526308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1310.94717683824 -1310.94720706907 -0.000030230832 -1310.94719945874 0.000007610327 -1310.94720758327 -0.000008124531 -1310.94720773693 -0.000000153661 -1310.94720781796 -0.000000081032 -1310.94720783075 -0.000000012787 -1310.94720783097 -0.000000000215 -1310.94720783102 -0.000000000052 -1310.94720783101 0.000000000009 -1310.94720783 10 1.305630714309e+03 -6.438722495176e+03 2.141879002876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.138054 -18.820183 -18.808266 -18.791711 -18.777695 -14.100752 -14.089624 -10.054292 -10.041739 -9.990497 -9.988853 -9.974094 -9.966891 -9.938550 -9.915246 -9.914892 -9.912477 -9.912042 -9.909314 -9.901115 -7.738154 -5.759447 -5.755204 -5.751299 -1.025313 -1.004220 -1.001214 -0.946807 -0.943652 -0.798901 -0.779983 -0.747021 -0.706719 -0.698978 -0.684348 -0.662592 -0.623532 -0.615455 -0.579624 -0.562158 -0.551749 -0.543403 -0.503303 -0.495326 -0.487519 -0.463387 -0.449189 -0.441453 -0.437727 -0.420165 -0.414315 -0.409954 -0.406843 -0.397889 -0.390758 -0.382311 -0.377582 -0.373329 -0.364801 -0.355239 -0.349474 -0.339950 -0.338845 -0.332161 -0.325217 -0.308901 -0.305517 -0.299521 -0.296695 -0.280753 -0.269520 -0.259061 -0.250011 -0.241440 -0.238080 -0.233700 -0.209325 -0.124812 -0.103714 -0.075669 -0.045653 -0.036774 -0.025358 0.011288 0.042592 0.053970 0.068106 0.075071 0.090473 0.097451 0.103666 0.110015 0.119222 0.127134 0.134632 0.136469 0.137792 0.146413 0.150905 0.155109 0.161782 0.162955 0.167245 0.181978 0.185200 0.187413 0.190719 0.193007 0.210734 0.216885 0.221800 0.236681 0.244020 0.252621 0.256611 0.264119 0.266574 0.275516 0.276884 0.279936 0.286450 0.299096 0.308806 0.310289 0.319228 0.319995 0.331495 0.340641 0.348970 0.354175 0.360799 0.370006 0.377839 0.382913 0.389832 0.393199 0.396589 0.404613 0.409668 0.413906 0.419538 0.430413 0.436084 0.438792 0.445327 0.462404 0.466000 0.471821 0.474290 0.480201 0.498616 0.510146 0.518182 0.526770 0.531653 0.565294 0.570244 0.588785 0.601016 0.611823 0.618458 0.634393 0.649561 0.658872 0.660333 0.679826 0.698821 0.707246 0.742296 0.749865 0.783048 0.804781 0.816848 0.828793 0.840943 0.874186 0.887739 0.893577 0.900983 0.912011 0.936124 0.944109 0.950032 0.974288 0.983293 0.997182 1.017275 1.023563 1.042799 1.060792 1.073079 1.082655 1.091997 1.096583 1.122416 1.142078 1.142965 1.175279 1.197306 1.216167 1.233776 1.256319 1.281159 1.294438 1.326540 1.334527 1.364456 1.490837 1.654685 1.706431 1.744478 1.870858 5.061642 5.104509 5.158785 7.393066 22.268865 22.332743 22.475316 22.516871 22.524093 22.532243 22.548362 22.565180 22.607265 22.624113 22.666851 22.671904 22.763996 31.300351 31.493370 41.489611 41.503178 41.546409 41.585151 191.639096 121.095937 29.115476 29.115202 29.117212 29.116644 22.048163 22.043517 15.955998 15.960458 15.953424 15.952968 15.957130 15.959557 15.958179 15.956223 15.955942 15.954555 15.954649 15.956205 15.956781 18.393940 17.456855 17.462754 17.470007 2.452013 2.255083 2.325942 2.817693 2.656458 1.863666 1.595833 1.982502 1.644660 1.840070 1.626229 1.758069 1.816624 1.769385 1.812301 1.571291 1.678441 1.591461 1.573071 1.571856 1.574701 1.500227 1.280192 1.666877 1.747354 1.531079 1.472036 1.555587 1.820290 1.363008 1.376777 1.191053 1.411497 1.715539 1.615325 1.379907 1.345827 1.662325 1.724060 1.588983 1.526289 1.554315 1.827127 1.648205 1.640403 2.174744 2.338463 1.959768 2.239896 2.199854 2.250264 1.232721 1.630245 2.067960 2.405584 2.344943 1.379472 1.607662 2.157224 2.561632 2.248615 2.046255 2.126734 1.192291 1.621097 1.397903 1.700670 1.676889 1.377168 1.240118 1.769604 1.251398 1.546460 1.593889 1.162289 2.030493 1.516779 1.314090 1.397793 1.727932 1.727341 1.944578 1.566030 1.494653 1.242537 1.585285 1.316392 1.481016 1.318134 1.635001 1.702716 1.918485 1.500265 1.415252 1.755533 1.649802 1.438616 1.816494 1.652246 1.824192 1.912223 1.804704 1.385029 1.814386 1.744076 1.751085 1.842301 1.937656 1.740500 1.727658 2.032478 1.822497 2.099777 1.768450 2.140997 2.278141 1.990364 2.378473 2.111599 2.570604 2.123485 2.082862 1.830952 1.911903 2.215070 1.974587 2.503330 2.469920 1.902956 2.526592 2.108322 2.372500 2.004488 2.194253 2.356171 2.625669 3.104862 1.858066 1.981314 2.172561 2.388641 2.370712 2.433489 2.953123 2.606722 2.584112 2.653362 2.576955 2.743422 2.792202 2.701946 2.907593 2.689399 2.875509 2.818784 2.906140 2.857458 2.878828 2.872695 2.732100 2.976450 2.815927 2.883532 3.036521 2.787848 2.766583 2.576383 2.627390 3.006296 2.809583 2.697439 2.865907 3.139031 2.649036 3.428148 2.877834 3.178110 2.921597 2.868221 3.034068 3.018977 3.103489 3.673614 2.936454 5.270889 5.082077 5.372042 5.453582 13.837193 13.880874 13.860625 29.745341 57.409056 57.414150 57.406028 57.400967 57.399136 57.398038 57.405608 57.390463 57.381199 57.392660 57.396069 57.394101 57.381510 80.093540 80.046464 105.846537 105.846993 105.839711 105.842777 495.236879 1.305630714309D+03 PT5215.700S 2018-02-14T10:36:10.000+01:00 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 S O O O O 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 0.421350 -0.292989 -0.227009 -0.225529 -0.207384 -0.008749 -0.275558 -0.109261 -0.355271 0.135560 0.372004 0.236430 -0.334364 -0.399442 -0.229486 -0.194060 -0.259484 -0.526576 -0.254496 -0.683676 0.261506 0.300627 0.257183 0.228543 0.223264 0.232100 0.232539 0.264129 0.227610 0.234872 0.233793 0.226053 0.239472 0.256299 0.00000 -14.10075 -14.08962 -10.05429 -10.04174 -9.99050 -9.98885 -9.97409 -9.96689 -9.93855 -9.91525 -9.91489 -9.91248 -9.91204 -9.90931 -9.90112 -7.73815 -5.75945 -5.75520 -5.75130 -1.02531 -1.00422 -1.00121 -0.94681 -0.94365 -0.79890 -0.77998 -0.74702 -0.70672 -0.69898 -0.68435 -0.66259 -0.62353 -0.61546 -0.57962 -0.56216 -0.55175 -0.54340 -0.50330 -0.49533 -0.48752 -0.46339 -0.44919 -0.44145 -0.43773 -0.42016 -0.41432 -0.40995 -0.40684 -0.39789 -0.39076 -0.38231 -0.37758 -0.37333 -0.36480 -0.35524 -0.34947 -0.33995 -0.33885 -0.33216 -0.32522 -0.30890 -0.30552 -0.29952 -0.29669 -0.28075 -0.26952 -0.25906 -0.25001 -0.24144 -0.23808 -0.23370 -0.20933 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0.81417 0.75749 0.51466 0.90688 0.94013 0.75371 -0.05019 0.14422 0.24116 1.17446 0.81418 0.75251 0.60874 0.92131 0.73620 0.91339 0.09060 0.10039 0.14957 1.17436 0.81432 0.74840 0.69525 0.87051 0.99149 0.77192 0.14485 0.21121 0.10693 1.17440 0.81419 0.75390 0.52892 0.92649 0.91305 0.76948 0.10237 0.02244 0.24530 1.17422 0.81441 0.72789 0.67587 0.86333 0.93133 0.92607 0.11793 0.21858 0.21088 0.51140 0.23505 0.51193 0.19301 0.51194 0.24238 0.51038 0.25459 0.51551 0.25559 0.51561 0.25645 0.51566 0.25522 0.50679 0.21659 0.51349 0.25310 0.51252 0.26361 0.51546 0.25419 0.50660 0.27298 0.50775 0.25564 0.50835 0.24289 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 S O O O O 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 0.257535 -0.296544 -0.231706 -0.239549 -0.235303 0.002458 -0.159156 -0.081200 -0.399292 0.215129 0.389842 0.235218 -0.344878 -0.378877 -0.220760 -0.196657 -0.261329 -0.529229 -0.250527 -0.660504 0.253546 0.295065 0.245684 0.235030 0.228903 0.227944 0.229120 0.276613 0.233406 0.223867 0.230352 0.220425 0.236608 0.248767 0.00000 -4.67412842e-01 -1.00307416e+00 4.35469485e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1880 -2.5496 1.1069 3.0227 -118.2892 -114.3565 -129.3974 -8.9403 5.5614 3.4538 2.3918 6.3245 -8.7164 -8.9403 5.5614 3.4538 -103.0784 -166.8655 28.8166 -15.0644 -92.4221 39.3622 -23.4396 -25.5091 23.1754 10.0498 -4749.0772 -2904.4593 -972.2451 -425.8543 278.0175 -328.2476 355.7162 251.1342 377.2702 -1259.5008 -1104.3642 -656.2785 130.2923 127.1610 -155.2369 0 -1310.9472078 5.857E-9 3.029E-5 1.7782813,4.7021117,-6.480393,-6.6468915,4.1347469,2.5678148 C01 [X(C13H14N2O4S1)] -0.4674128 -1.0030742 0.4354695 @ 0.000024710 0.000007116 -0.000035209 -0.000039120 0.000029949 -0.000035403 -0.000001789 0.000034830 0.000065282 0.000027583 -0.000036262 -0.000004376 -0.000018607 -0.000009848 0.000109503 0.000068917 0.000045196 -0.000025519 -0.000023468 -0.000004753 0.000011248 0.000001478 -0.000104361 0.000017222 0.000044770 0.000013809 0.000004903 -0.000110921 -0.000046329 0.000042995 0.000056376 0.000018070 0.000010892 0.000018021 0.000045234 -0.000111459 -0.000018516 -0.000004282 -0.000000152 -0.000029573 -0.000017595 0.000003900 -0.000001076 -0.000005240 -0.000005166 0.000023260 -0.000003622 -0.000005761 -0.000030923 0.000024576 -0.000016531 -0.000056065 0.000005598 -0.000048423 -0.000009878 0.000005140 0.000001662 0.000024014 0.000004238 -0.000007780 0.000003419 0.000008841 0.000004803 0.000004952 0.000002529 -0.000006130 0.000011165 0.000002468 -0.000002258 0.000004731 -0.000006037 0.000003615 0.000001954 -0.000001714 0.000005340 -0.000000691 0.000001010 -0.000001731 -0.000000939 -0.000003366 -0.000001423 0.000013339 -0.000006026 0.000003594 -0.000000370 0.000003227 -0.000000268 0.000019466 -0.000002641 0.000004947 -0.000000328 -0.000006302 0.000000185 -0.000004578 -0.000001871 0.000011865 -0.000000823 0.000001731 0.000001847 -0.000000490 0.000006690 0.000003785 280.21509999999984 AuxInfo=1/0/N:20,18,17,19,15,16,13,14,11,10,9,12,8,6,7,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1/rA:34SOOOO1N2N2CC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s3;s1s8;s6s9;s2;s4s5s10;s11;s11;s13;s14;s4;s3;s15s16;s17;s8;s13;s14;s17;s17;s15;s16;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000254335 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H14N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.21509999999984 0 1 AuxInfo=1/0/N:20,18,17,19,15,16,13,14,11,10,9,12,8,6,7,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1/rA:34SOOOO1N2N2CC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s3;s1s8;s6s9;s2;s4s5s10;s11;s11;s13;s14;s4;s3;s15s16;s17;s8;s13;s14;s17;s17;s15;s16;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24410.inp" -scrdir="/scratch/" chk=000254335-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254335 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 32 16 16 16 16 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 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 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 (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| 0.000185 0.000052 0.072904 0.029669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.047545e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1680.2655845324 236 548 236 77 77 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 34 34 34 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 0 280.21509999999984 AuxInfo=1/0/N:20,18,17,19,15,16,13,14,11,10,9,12,8,6,7,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1/rA:34SOOOO1N2N2CC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s3;s1s8;s6s9;s2;s4s5s10;s11;s11;s13;s14;s4;s3;s15s16;s17;s8;s13;s14;s17;s17;s15;s16;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.002451 0.000000 3.450394 2.439375 0.000000 4.900181 3.619572 5.285672 0.000000 4.873545 2.990927 3.954819 2.335411 0.000000 2.686740 4.204254 4.633708 2.889967 3.480659 0.000000 2.055772 4.856770 4.863455 4.097817 4.597416 1.264824 0.000000 2.824518 1.462125 1.446308 4.282303 3.558215 3.811243 4.124176 0.000000 1.763201 2.384532 2.481050 3.564390 3.274786 2.339363 2.616876 1.522059 0.000000 2.662108 2.841592 3.522696 2.361628 2.449638 1.400883 2.324918 2.626462 1.403700 0.000000 5.158488 1.420518 3.120547 4.709736 4.099068 5.594911 6.203685 2.468823 3.698634 4.248887 0.000000 4.136033 2.831038 4.072324 1.384331 1.251605 2.482557 3.659136 3.286507 2.625541 1.501142 4.100831 0.000000 5.586960 2.502748 3.100498 6.044279 5.208508 6.553453 6.979962 2.919260 4.392928 5.241154 1.415302 5.301027 0.000000 6.225426 2.389630 4.471938 4.700599 4.450358 6.233747 6.993176 3.711073 4.693320 4.927660 1.413563 4.447039 2.463830 0.000000 6.934523 3.766478 4.459380 7.126096 6.368624 7.890602 8.337391 4.321821 5.774605 6.572444 2.434039 6.511672 1.414221 2.825379 0.000000 7.455972 3.694226 5.493324 6.037682 5.766493 7.629147 8.348912 4.888457 6.005153 6.326972 2.437367 5.841586 2.836778 1.410114 2.443708 0.000000 6.366457 4.512372 6.316354 1.501772 2.781518 4.282800 5.523143 5.438271 4.935262 3.760329 5.357904 2.452987 6.741954 5.023103 7.660355 6.212917 0.000000 4.091955 3.054557 1.483670 5.131869 3.292591 4.598582 5.014637 2.485077 2.990644 3.541256 3.889518 3.775205 4.094717 5.049297 5.383640 6.131780 5.981227 0.000000 7.768637 4.237004 5.496231 7.134023 6.613968 8.367845 8.951191 5.140548 6.466245 7.042136 2.819553 6.748564 2.459460 2.452403 1.412808 1.416040 7.444902 6.281346 0.000000 7.034390 5.716005 7.174562 2.492027 3.336994 4.622874 5.854669 6.458581 5.757174 4.431924 6.679568 3.202383 8.017358 6.452414 8.999169 7.646969 1.530292 6.587461 8.847594 0.000000 2.917114 2.108226 2.010687 5.059335 4.617071 4.455257 4.544238 1.106399 2.175700 3.431986 2.633321 4.230410 2.736183 3.895295 4.036017 4.893591 6.257866 3.364436 4.956197 7.368069 0.000000 5.130481 2.777786 2.434107 6.392224 5.373373 6.439542 6.716880 2.634224 4.149728 5.193022 2.186689 5.478366 1.093357 3.454802 2.182898 3.929183 7.231579 3.583100 3.449583 8.404364 2.361916 0.000000 6.249080 2.564636 4.908810 3.886420 3.986460 5.809217 6.693941 3.992592 4.653067 4.579923 2.166887 3.886645 3.444342 1.094463 3.919533 2.192340 4.057481 5.310120 3.454105 5.526797 4.336355 4.344522 0.000000 6.634334 4.149335 5.987074 2.125873 2.475256 4.840149 6.078138 5.243797 5.034149 4.036126 4.816608 2.584965 6.169330 4.397634 7.001364 5.515334 1.104184 5.593830 6.734720 2.193217 6.098579 6.718034 3.474882 0.000000 6.865921 4.986158 7.013230 2.053665 3.772444 4.840649 6.013463 5.987076 5.508789 4.400837 5.686278 3.273381 7.100369 5.150182 7.909806 6.234111 1.101148 6.848938 7.547945 2.198061 6.675507 7.690458 4.096348 1.811769 0.000000 7.482543 4.663481 4.907967 8.134812 7.268767 8.694981 9.043114 4.985214 6.481245 7.402393 3.425255 7.444949 2.169448 3.921009 1.095674 3.438478 8.712739 5.878009 2.178261 10.024019 4.584088 2.501957 5.015126 8.048502 8.990115 0.000000 8.323494 4.558895 6.511827 6.377800 6.314459 8.267309 9.058926 5.841250 6.841753 7.010202 3.429015 6.380191 3.932307 2.169930 3.438726 1.095537 6.340409 7.065209 2.182412 7.776070 5.882136 5.024608 2.523627 5.632049 6.217162 4.347358 0.000000 4.598832 2.694489 2.143690 4.471527 2.428144 4.549559 5.223486 2.682400 3.167222 3.361823 3.526802 3.153868 4.015165 4.464179 5.241013 5.585426 5.124071 1.102193 5.922657 5.751372 3.696437 3.790918 4.594873 4.626677 6.016924 5.882662 6.425618 0.000000 4.963894 3.899182 2.058464 6.171402 4.193385 5.657019 6.003776 3.352544 4.026779 4.638589 4.463349 4.816115 4.378969 5.635900 5.525234 6.554288 6.922332 1.099898 6.515955 7.484834 4.064444 3.746390 6.024960 6.440149 7.810267 5.852179 7.511329 1.814919 0.000000 3.652808 3.667747 2.137608 5.066811 3.352949 4.026350 4.337755 2.899403 2.841728 3.245336 4.727691 3.695970 5.042556 5.859556 6.383368 7.038001 6.016158 1.105858 7.270991 6.429905 3.787024 4.500343 5.987056 5.800428 6.928088 6.887898 7.944067 1.804498 1.805763 0.000000 8.816883 5.331687 6.514651 8.144774 7.648406 9.452221 10.028925 6.213240 7.551313 8.131866 3.914530 7.809560 3.450204 3.444248 2.180402 2.183040 8.372485 7.292904 1.094978 9.780082 5.974334 4.352667 4.362519 7.632577 8.416419 2.512566 2.517378 6.939452 7.449305 8.306740 0.000000 8.114324 6.508769 8.060382 3.445486 4.157121 5.727012 6.957942 7.375268 6.782204 5.490357 7.334503 4.185336 8.681483 6.941556 9.556950 8.019670 2.166899 7.429637 9.274696 1.105736 8.282632 9.147964 5.972924 2.559437 2.536444 10.597099 8.017089 6.518644 8.265913 7.342786 10.140698 0.000000 6.980833 6.238420 7.634657 2.718074 4.002128 4.399016 5.545087 6.832920 5.923086 4.536396 7.297411 3.586286 8.639505 7.131305 9.677957 8.368412 2.182059 7.119748 9.569022 1.103225 7.686524 8.978450 6.195296 3.108131 2.551083 10.700859 8.513326 6.395421 8.073750 6.831067 10.523423 1.790170 0.000000 6.814861 5.623434 6.754187 2.806401 2.865885 4.466197 5.682637 6.237296 5.540413 4.244128 6.661054 3.025476 7.914113 6.611852 8.963806 7.843472 2.183071 5.977680 8.943093 1.102590 7.232944 8.191799 5.801240 2.516935 3.111749 9.938321 8.082050 5.158537 6.809966 5.750022 9.904724 1.788343 1.795370 0.000000 C13H14N2O4S 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 0 280.21509999999984 AuxInfo=1/0/N:20,18,17,19,15,16,13,14,11,10,9,12,8,6,7,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1/rA:34SOOOO1N2N2CC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s3;s1s8;s6s9;s2;s4s5s10;s11;s11;s13;s14;s4;s3;s15s16;s17;s8;s13;s14;s17;s17;s15;s16;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3819037 0.2279449 0.1655298 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= 11628 NPrTT= 59114 LenC2= 10190 LenP2D= 32136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.18D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1310.59308031164 -1309.57969951722 1.013380794419 -1310.32266042905 -0.742960911836 -1310.54642986253 -0.223769433473 -1310.90487459498 -0.358444732454 -1310.91449221585 -0.009617620868 -1310.94384827447 -0.029356058621 -1310.94616718420 -0.002318909734 -1310.94695673734 -0.000789553133 -1310.94703425373 -0.000077516394 -1310.94703888091 -0.000004627184 -1310.94721952406 -0.000180643145 -1310.94721817012 0.000001353940 -1310.94721996906 -0.000001798942 -1310.94721998299 -0.000000013926 -1310.94722017024 -0.000000187255 -1310.94722020007 -0.000000029831 -1310.94722020254 -0.000000002471 -1310.94722020267 -0.000000000126 -1310.94722020270 -0.000000000028 -1310.94722020276 -0.000000000060 -1310.94722020 21 1.305630434146e+03 -6.438721724807e+03 2.141878485926e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728669. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.29D+02 8.90D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 4.79D+02 5.44D+00. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.59D+00 1.73D-01. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.28D-03 4.28D-03. 84 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 4.07D-07 4.36D-05. 13 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.41D-11 4.29D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 3.69D-15 5.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.845 4.578 210.875 7.181 -5.090 120.203 447.167 -42.387 457.356 32.544 -3.001 224.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2793S 2018-02-14T10:48:03.000+01:00 -88.13807 -18.82018 -18.80828 -18.79171 -18.77769 -14.10076 -14.08963 -10.05429 -10.04174 -9.99051 -9.98885 -9.97411 -9.96689 -9.93855 -9.91525 -9.91490 -9.91248 -9.91205 -9.90932 -9.90112 -7.73817 -5.75947 -5.75522 -5.75132 -1.02531 -1.00422 -1.00122 -0.94680 -0.94366 -0.79890 -0.77999 -0.74702 -0.70672 -0.69898 -0.68435 -0.66259 -0.62353 -0.61545 -0.57963 -0.56216 -0.55175 -0.54341 -0.50331 -0.49533 -0.48752 -0.46339 -0.44919 -0.44146 -0.43773 -0.42017 -0.41432 -0.40995 -0.40684 -0.39789 -0.39076 -0.38231 -0.37758 -0.37333 -0.36480 -0.35524 -0.34948 -0.33995 -0.33885 -0.33216 -0.32522 -0.30890 -0.30552 -0.29953 -0.29670 -0.28076 -0.26952 -0.25906 -0.25002 -0.24144 -0.23808 -0.23370 -0.20933 -0.12481 -0.10372 -0.07567 -0.04566 -0.03677 -0.02536 0.01129 0.04259 0.05397 0.06810 0.07504 0.09047 0.09745 0.10366 0.11001 0.11922 0.12714 0.13462 0.13646 0.13779 0.14640 0.15090 0.15510 0.16177 0.16296 0.16722 0.18198 0.18519 0.18741 0.19072 0.19300 0.21072 0.21689 0.22177 0.23665 0.24402 0.25262 0.25663 0.26412 0.26656 0.27547 0.27685 0.27994 0.28645 0.29910 0.30879 0.31026 0.31921 0.32000 0.33149 0.34061 0.34896 0.35418 0.36079 0.37000 0.37784 0.38284 0.38982 0.39317 0.39658 0.40461 0.40966 0.41386 0.41952 0.43040 0.43606 0.43880 0.44532 0.46237 0.46597 0.47185 0.47426 0.48022 0.49865 0.51014 0.51815 0.52675 0.53165 0.56531 0.57023 0.58873 0.60102 0.61181 0.61845 0.63434 0.64958 0.65890 0.66032 0.67981 0.69882 0.70722 0.74230 0.74986 0.78306 0.80478 0.81685 0.82880 0.84096 0.87418 0.88774 0.89359 0.90099 0.91200 0.93614 0.94412 0.95004 0.97431 0.98325 0.99718 1.01726 1.02355 1.04281 1.06078 1.07307 1.08266 1.09201 1.09658 1.12239 1.14207 1.14294 1.17528 1.19732 1.21613 1.23378 1.25632 1.28117 1.29443 1.32653 1.33449 1.36444 1.49082 1.65469 1.70644 1.74449 1.87082 5.06164 5.10449 5.15879 7.39304 22.26886 22.33274 22.47532 22.51687 22.52409 22.53224 22.54836 22.56518 22.60726 22.62411 22.66685 22.67190 22.76399 31.30035 31.49337 41.48961 41.50318 41.54641 41.58514 191.63907 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 S O O O O 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 0.257638 -0.296558 -0.231672 -0.239573 -0.235297 0.002428 -0.159154 -0.081038 -0.399560 0.215271 0.389852 0.235175 -0.345011 -0.378854 -0.220728 -0.196748 -0.261284 -0.529301 -0.250484 -0.660484 0.253557 0.295116 0.245668 0.235031 0.228876 0.227931 0.229170 0.276614 0.233407 0.223895 0.230337 0.220422 0.236603 0.248756 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 S O O O O N N C C C C C C C C C C C C C 0.257638 -0.296558 -0.231672 -0.239573 -0.235297 0.002428 -0.159154 0.172518 -0.399560 0.215271 0.389852 0.235175 -0.049895 -0.133185 0.007202 0.032422 0.202623 0.204615 -0.020147 0.045296 0.00000 7.51142961e-01 9.13679352e-01 1.23200443e-01 2.29845121e+02 4.57757638e+00 2.10875077e+02 7.18081796e+00 -5.09012557e+00 1.20203068e+02 -11.7805 -4.3180 0.0009 0.0018 0.0024 5.6680 10.0334 29.7004 37.9597 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.5399 29.6330 37.8431 49.1524 65.5526 72.2585 86.3385 97.1098 99.4348 129.9727 146.5837 159.6364 201.6101 205.5489 221.9210 246.7431 270.6269 298.5012 306.7710 315.9432 335.2176 387.8793 409.5849 425.5842 482.2687 500.2352 511.0970 561.9082 599.7416 623.3762 641.4547 659.2184 691.9206 718.9524 738.1579 760.1746 765.4676 799.6434 816.8573 824.2909 835.0928 837.0358 904.1315 926.5937 933.4908 965.3071 985.2040 987.9332 1002.9409 1017.8297 1023.8661 1082.4530 1091.5213 1095.5800 1115.2727 1116.8466 1157.1767 1162.8682 1167.0321 1176.7596 1197.1178 1248.7173 1272.9517 1315.3411 1328.1599 1342.7786 1349.2922 1385.9897 1390.4847 1436.4810 1443.6251 1447.3786 1459.3635 1461.2849 1462.1481 1472.6591 1472.9263 1476.9727 1484.4634 1593.9994 1608.9107 1630.3557 2986.3464 2996.2244 3022.4420 3031.3939 3091.7182 3093.3498 3098.0151 3123.7039 3131.1289 3135.6347 3140.4456 3157.3269 3167.4614 3175.0887 4.2517 5.1481 3.4211 4.1976 4.3959 4.4667 7.1268 5.2075 3.6968 1.4786 5.5237 2.1608 2.0850 6.6062 2.0691 4.9711 6.0950 4.5816 5.8497 7.5045 6.5981 6.8532 2.9415 3.8490 8.7916 3.3469 7.6639 9.3237 6.4549 6.5941 9.4497 9.6706 2.2234 9.6930 3.7461 1.5666 6.8398 3.1112 1.7350 3.4941 1.4033 4.7272 1.4322 7.3615 7.6348 1.3837 1.7885 2.6374 3.1273 5.7820 2.1558 1.5693 4.0593 2.3093 1.6573 3.3509 1.7075 1.3976 1.1891 1.3447 2.0388 6.1292 1.1232 1.3163 1.3797 1.1873 1.2847 7.9686 1.2264 1.1480 2.3833 4.4542 1.3302 1.0513 1.0593 1.6610 1.7131 2.4835 1.0806 6.3888 6.4060 10.1918 1.0326 1.0362 1.0852 1.0600 1.0976 1.1002 1.1027 1.1061 1.0850 1.1051 1.0894 1.0934 1.0962 1.1000 0.0000 0.0027 0.0029 0.0060 0.0111 0.0137 0.0313 0.0289 0.0215 0.0147 0.0699 0.0324 0.0499 0.1645 0.0600 0.1783 0.2630 0.2405 0.3243 0.4414 0.4368 0.6075 0.2907 0.4107 1.2047 0.4934 1.1795 1.7345 1.3679 1.5098 2.2909 2.4761 0.6272 2.9520 1.2026 0.5334 2.3613 1.1721 0.6821 1.3988 0.5766 1.9514 0.6898 3.7239 3.9198 0.7597 1.0228 1.5166 1.8534 3.5292 1.3315 1.0834 2.8495 1.6331 1.2146 2.4626 1.3471 1.1135 0.9542 1.0971 1.7215 5.6310 1.0724 1.3418 1.4340 1.2613 1.3780 9.0189 1.3970 1.3957 2.9264 5.4977 1.6692 1.3226 1.3343 2.1224 2.1897 3.1920 1.4029 9.5641 9.7701 15.9613 5.4256 5.4805 5.8408 5.7391 6.1814 6.2029 6.2358 6.3589 6.2673 6.4020 6.3305 6.4222 6.4800 6.5337 1.4116 0.0229 0.1784 0.0593 2.4377 0.8103 0.4023 1.4305 5.0554 1.8798 0.8354 5.7014 3.9902 2.3477 1.6003 5.2998 3.2465 11.1742 3.8639 44.6486 2.2124 8.8540 0.1099 2.1663 3.7021 12.1215 0.3134 1.6398 3.0266 8.8538 3.2490 7.1577 26.3386 12.2283 22.2484 87.0879 1.8914 26.9356 7.4351 19.4886 2.4279 72.8683 9.5549 161.8717 207.8362 0.1783 1.8652 3.1955 77.9221 137.0294 19.1930 7.6954 40.5084 14.6435 58.4780 156.9011 41.2797 8.8675 33.6500 68.6986 140.8873 97.1257 4.4783 0.9384 14.6629 0.9220 1.1980 7.1913 26.1969 5.1292 8.0006 192.6680 25.9934 6.3567 14.7506 58.3290 50.5764 60.7818 17.5909 29.2096 49.2696 159.7230 45.0814 18.3061 13.2301 24.3265 25.8165 31.3117 1.4760 28.5921 1.0915 11.3748 13.4238 28.6552 10.1123 7.9116 16 8 8 8 8 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 -0.03 -0.02 0.00 -0.04 0.00 0.03 0.01 -0.05 -0.04 0.17 -0.02 0.01 -0.09 -0.07 0.09 -0.02 -0.02 0.05 -0.02 -0.02 0.04 -0.01 -0.02 -0.01 -0.01 -0.03 0.00 -0.01 -0.03 0.03 -0.05 0.03 0.01 0.01 -0.04 0.05 -0.02 0.05 -0.02 -0.09 0.05 0.03 -0.04 0.08 -0.03 -0.10 0.08 0.02 0.23 -0.02 0.00 0.01 -0.10 -0.02 -0.07 0.10 -0.02 0.15 0.10 -0.21 -0.01 0.02 -0.04 0.00 0.04 -0.03 -0.11 0.03 0.05 0.14 -0.09 0.14 0.43 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