Gaussian 09 GINC-KIMIK2035 CBGUSER 000149901 EM64L-G09RevD.01 24-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 294.2217999999998 0 1 AuxInfo=1/0/N:21,13,14,17,10,11,16,20,18,12,19,9,15,8,7,6,5,4,2,3,1/E:(2,3)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,19.1,20.1/rA:34SO1O1OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s9;s9;s7;s10s12;s11s12;s6s8;s15;s16;s5s7;s4s17;s8s19;s18;s10;s11;s6;s13;s14;s7;s16;s17;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3606.inp" -scrdir="/scratch/" chk=000149901.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149901 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 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 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 1 1 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 19 20 21 21 21 2 3 6 9 19 34 18 15 24 12 18 27 15 20 10 11 13 22 14 23 13 14 25 26 16 17 28 19 29 21 20 30 31 32 33 1.4581 1.4579 1.723 1.7458 1.356 0.9728 1.2267 1.4381 1.0288 1.3954 1.4011 1.0179 1.3475 1.352 1.395 1.395 1.3948 1.0864 1.395 1.0863 1.3948 1.395 1.081 1.087 1.3805 1.3904 1.0846 1.3905 1.0863 1.5081 1.3855 1.0855 1.0936 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 19 1 1 15 12 12 18 15 1 1 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 6 6 8 15 15 17 16 16 19 5 5 7 4 4 17 8 8 19 18 18 18 31 31 32 1 1 1 1 1 1 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 6 9 6 9 9 34 15 24 24 18 27 27 20 10 11 11 13 22 22 14 23 23 13 14 14 12 25 25 12 26 26 8 16 16 17 28 28 19 29 29 7 21 21 17 20 20 19 30 30 31 32 33 32 33 33 118.7942 108.0857 107.7489 109.5411 108.675 102.8107 108.814 118.0774 114.9962 114.0927 128.1255 115.2432 116.6314 115.9705 120.0029 119.9997 119.9974 120.0073 121.2271 118.7656 119.9909 121.289 118.7184 119.9886 120.0084 120.003 119.9989 115.7347 124.2664 120.0026 119.2177 120.7796 115.6875 119.5147 124.7978 117.5481 121.9952 120.4566 119.7305 119.8136 120.4559 127.4435 120.7975 111.7587 121.0043 121.0889 117.9068 124.0463 114.5828 121.3709 109.7321 109.822 109.8432 108.989 109.54 108.8945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 6 6 34 34 1 1 24 24 18 18 27 27 12 12 27 27 20 20 15 15 1 1 11 11 1 1 10 10 9 9 22 22 9 9 23 23 7 7 14 14 7 7 13 13 6 6 8 8 15 15 28 28 16 16 29 29 5 5 5 7 7 7 4 4 17 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 6 6 6 6 6 6 9 9 9 9 9 9 19 19 15 15 15 15 12 12 12 12 18 18 18 18 15 15 20 20 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 20 20 20 20 15 24 15 24 15 24 10 11 10 11 10 11 17 20 8 16 8 16 13 14 13 14 5 21 5 21 6 16 19 30 13 22 13 22 14 23 14 23 12 25 12 25 12 26 12 26 10 25 10 25 11 26 11 26 17 28 17 28 19 29 19 29 4 20 4 20 31 32 33 31 32 33 8 30 8 30 165.8071 26.415 -63.3809 157.227 52.0327 -87.3594 155.9745 -24.0247 26.0311 -153.9682 -90.0053 89.9955 -179.9941 -0.0828 67.5406 -112.5033 -152.7157 27.2404 0.0034 -179.9884 -179.9943 0.0139 0.1867 179.9986 -179.8156 -0.0037 179.9564 0.0029 -0.0043 179.9865 -179.9971 0.0319 0.0022 -179.9688 -179.9984 -0.4864 0.0024 179.5143 -0.0075 -179.9706 179.9642 0.0011 -0.0016 179.8781 -179.526 0.3537 -179.9834 -0.0237 0.0083 179.9681 179.988 0.1102 -0.0037 -179.8816 -179.9545 0.1533 -0.0028 -179.8949 0.0038 -179.9597 179.8976 -0.0659 179.9089 -0.005 -0.1278 179.9582 118.0698 -1.7152 -121.4528 -61.7563 178.4587 58.7211 -179.9084 0.1014 0.0055 -179.9847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 204 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= 12246 NPrTT= 62607 LenC2= 10595 LenP2D= 33555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.01D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00312 0.00628 0.01007 0.01499 0.01697 0.01743 0.01750 0.01885 0.02037 0.02129 0.02152 0.02158 0.02158 0.02170 0.02199 0.02213 0.02234 0.02243 0.02258 0.02266 0.02297 0.02307 0.02358 0.02402 0.03302 0.04727 0.07039 0.07469 0.07821 0.10108 0.11369 0.12771 0.14632 0.15650 0.15851 0.15977 0.15991 0.15998 0.16007 0.16032 0.16036 0.16136 0.16203 0.16257 0.16918 0.17826 0.21110 0.22077 0.22217 0.22951 0.23281 0.23367 0.23910 0.24432 0.24581 0.24721 0.24851 0.25204 0.26432 0.28005 0.31621 0.34058 0.34327 0.34408 0.34692 0.35082 0.35185 0.35252 0.35297 0.35448 0.35656 0.37756 0.42067 0.42326 0.42852 0.43799 0.44533 0.44903 0.45096 0.45957 0.46344 0.46484 0.46587 0.47310 0.48635 0.48945 0.50517 0.52790 0.53398 0.54424 0.54678 0.57951 0.89327 0.91523 1.34909 RFO step: Lambda=-7.64534837D-06. 1 2 3 0.00206844 0.00000274 0.00000000 0.00001084 0.00001072 0.00001072 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 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 3.08559 3.06755 3.64289 3.54541 2.64405 1.87027 2.38697 2.67005 1.95596 2.68410 2.65191 1.93330 2.58445 2.56283 2.65194 2.65387 2.66375 2.06823 2.65848 2.06816 2.69108 2.69015 2.06131 2.07307 2.69515 2.65569 2.06915 2.67348 2.06646 2.88837 2.68064 2.07761 2.09030 2.07829 2.08807 2.11195 1.78481 1.87715 1.93014 1.92828 1.80304 1.94412 2.05711 1.82496 2.01478 2.24740 2.01341 2.02232 2.06709 2.08829 2.03863 2.15590 2.06801 2.09713 2.11750 2.05444 2.10127 2.12742 2.14201 2.04578 2.09539 2.08846 2.11090 2.08382 2.10414 2.08218 2.09686 2.03365 2.11986 2.12842 2.08078 2.10412 2.09826 2.07158 2.12121 2.09010 2.15487 2.14173 1.98634 2.05720 2.15626 2.06969 2.14761 2.03035 2.10522 1.91941 1.89511 1.96870 1.88506 1.88949 1.90433 -2.59344 -0.32901 -0.32194 1.94250 1.74150 -2.27725 3.12591 0.01209 0.78684 -2.32698 -1.27789 1.89147 -3.10537 0.02693 -0.92625 2.26824 -3.09919 0.09530 0.01635 -3.12488 -3.13668 0.00527 -0.01712 3.10131 3.13597 -0.02879 -3.07937 0.00904 0.02897 -3.11438 -3.10625 0.07026 0.00561 -3.10106 3.10420 -0.02567 -0.00844 -3.13831 0.00007 -3.13820 3.10632 -0.03195 0.00564 -3.13570 3.13532 -0.00602 3.13940 -0.00546 -0.00256 3.13577 3.14086 -0.00098 -0.00038 3.14096 3.04092 -0.09301 -0.04489 3.10437 0.04220 -3.12537 -3.10703 0.00858 3.12594 -0.00683 0.00985 -3.12292 1.66031 -0.39885 -2.51177 -1.45832 2.76572 0.65279 3.12072 -0.01903 -0.03023 3.11320 -0.00058 -0.00029 0.00004 -0.00008 0.00053 0.00000 0.00036 -0.00144 -0.00041 -0.00014 -0.00007 -0.00009 -0.00017 0.00012 -0.00037 -0.00003 -0.00019 0.00013 -0.00028 -0.00007 0.00005 0.00010 -0.00005 0.00001 0.00043 -0.00045 -0.00006 0.00022 -0.00005 -0.00051 -0.00046 -0.00012 -0.00007 0.00007 -0.00007 0.00023 -0.00026 -0.00002 0.00025 -0.00045 0.00028 -0.00025 -0.00003 -0.00055 0.00044 0.00032 -0.00022 -0.00010 -0.00004 -0.00039 0.00020 0.00019 0.00006 -0.00018 0.00012 -0.00017 0.00000 0.00018 0.00036 -0.00033 -0.00003 -0.00012 0.00012 0.00000 0.00007 0.00004 -0.00011 0.00008 -0.00014 0.00006 -0.00014 -0.00007 0.00021 0.00004 0.00013 -0.00017 0.00035 -0.00034 0.00000 -0.00023 0.00010 0.00012 -0.00003 -0.00007 0.00010 -0.00004 0.00010 0.00003 -0.00005 0.00002 -0.00007 -0.00019 -0.00010 0.00007 0.00016 -0.00018 -0.00009 0.00003 0.00002 0.00010 0.00008 -0.00014 -0.00015 -0.00006 -0.00006 -0.00011 -0.00007 0.00029 0.00033 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00003 0.00002 0.00001 0.00004 -0.00001 0.00003 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00004 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00003 -0.00006 -0.00006 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00009 -0.00007 -0.00007 -0.00009 -0.00007 -0.00007 -0.00003 -0.00002 -0.00004 -0.00003 -0.00029 0.00018 -0.01014 -0.00205 0.00065 -0.00005 -0.00024 -0.00059 -0.00071 -0.00038 0.00031 0.00010 -0.00093 0.00066 -0.00025 -0.00003 -0.00013 -0.00048 -0.00017 -0.00006 -0.00020 0.00016 -0.00004 0.00000 -0.00001 -0.00009 -0.00006 0.00019 0.00003 0.00035 -0.00062 -0.00004 -0.00013 -0.00028 0.00040 0.00072 -0.00624 0.00167 0.00430 -0.00290 0.00275 -0.00047 0.00572 0.00427 0.00543 0.00022 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0.00099 0.00034 0.00079 0.00014 0.00009 0.00001 0.01214 0.00164 -0.00065 0.00006 0.00027 0.00097 0.00093 0.00034 -0.00013 -0.00009 0.00064 -0.00065 0.00034 0.00040 0.00007 0.00068 0.00005 0.00003 0.00028 -0.00007 0.00002 -0.00001 0.00005 0.00003 0.00007 -0.00007 -0.00003 -0.00047 0.00052 0.00002 0.00007 0.00034 -0.00050 -0.00175 0.00597 -0.00220 -0.00442 0.00409 -0.00179 0.00056 -0.00624 -0.00506 -0.00604 -0.00070 0.00028 0.00040 0.00050 0.00208 -0.00200 -0.00003 -0.00020 -0.00021 0.00022 0.00001 -0.00048 0.00050 -0.00012 0.00020 -0.00008 0.00021 0.00026 -0.00047 0.00007 -0.00003 -0.00004 -0.00001 0.00107 -0.00103 0.00092 -0.00057 -0.00035 -0.00046 0.00027 0.00017 -0.00014 -0.00166 0.00165 0.00013 -0.00014 0.00000 0.00002 0.00038 -0.00040 -0.00577 -0.00014 0.00669 -0.00344 0.00067 0.00161 0.03190 0.01418 0.03112 0.01340 0.03283 0.01511 0.05901 0.05711 0.05989 0.05799 0.06411 0.06220 0.00081 0.00089 -0.02888 -0.02959 -0.00972 -0.01042 0.00163 0.00287 -0.00189 -0.00065 -0.00473 -0.01191 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2.66369 2.06844 2.65836 2.06812 2.69116 2.69024 2.06129 2.07306 2.69520 2.65562 2.06916 2.67360 2.06646 2.88825 2.68054 2.07759 2.09024 2.07835 2.08796 2.11091 1.78453 1.87661 1.93002 1.92950 1.80401 1.94421 2.05664 1.82426 2.01425 2.24692 2.01366 2.02254 2.06738 2.08934 2.03780 2.15565 2.06813 2.09718 2.11733 2.05457 2.10101 2.12755 2.14189 2.04597 2.09533 2.08852 2.11111 2.08355 2.10415 2.08222 2.09682 2.03380 2.11986 2.12829 2.08076 2.10424 2.09816 2.07166 2.12122 2.09001 2.15466 2.14145 1.98680 2.05708 2.15644 2.06962 2.14748 2.03038 2.10532 1.91900 1.89519 1.96909 1.88478 1.88961 1.90439 -2.59567 -0.33297 -0.32569 1.93701 1.73964 -2.28085 3.12697 0.01414 0.78876 -2.32407 -1.27694 1.89342 -3.10624 0.02593 -0.92393 2.27021 -3.09487 0.09927 0.01663 -3.12446 -3.13704 0.00505 -0.01684 3.10021 3.13688 -0.02925 -3.07972 0.00905 0.02866 -3.11454 -3.10564 0.07091 0.00515 -3.10148 3.10367 -0.02645 -0.00796 -3.13808 0.00012 -3.13826 3.10632 -0.03205 0.00554 -3.13577 3.13549 -0.00583 3.13987 -0.00489 -0.00223 3.13619 3.14043 -0.00144 -0.00068 3.14063 3.04159 -0.09226 -0.04460 3.10474 0.04191 -3.12553 -3.10740 0.00834 3.12583 -0.00682 0.00962 -3.12303 1.65538 -0.40325 -2.51656 -1.46188 2.76267 0.64936 3.12116 -0.01876 -0.02992 3.11334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001443 0.000207 0.007438 0.002068 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.113923e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 19 20 21 21 21 2 3 6 9 19 34 18 15 24 12 18 27 15 20 10 11 13 22 14 23 13 14 25 26 16 17 28 19 29 21 20 30 31 32 33 1.6328 1.6233 1.9277 1.8761 1.3992 0.9897 1.2631 1.4129 1.0351 1.4204 1.4033 1.0231 1.3676 1.3562 1.4033 1.4044 1.4096 1.0945 1.4068 1.0944 1.4241 1.4236 1.0908 1.097 1.4262 1.4053 1.0949 1.4147 1.0935 1.5285 1.4185 1.0994 1.1061 1.0998 1.105 -DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0014|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 2 2 2 3 3 6 19 1 1 15 12 12 18 15 1 1 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 6 6 8 15 15 17 16 16 19 5 5 7 4 4 17 8 8 19 18 18 18 31 31 32 1 1 1 1 1 1 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 6 9 6 9 9 34 15 24 24 18 27 27 20 10 11 11 13 22 22 14 23 23 13 14 14 12 25 25 12 26 26 8 16 16 17 28 28 19 29 29 7 21 21 17 20 20 19 30 30 31 32 33 32 33 33 121.0057 102.2618 107.553 110.5888 110.4824 103.3068 111.3899 117.8636 104.5627 115.4385 128.7666 115.3601 115.8704 118.4357 119.6505 116.8048 123.5242 118.4885 120.1566 121.3238 117.7107 120.3937 121.8921 122.7282 117.2148 120.057 119.6599 120.9455 119.3943 120.5582 119.3004 120.1414 116.5194 121.4588 121.9497 119.2196 120.5572 120.2217 118.6928 121.5364 119.7541 123.4651 122.712 113.8089 117.869 123.5444 118.5845 123.0492 116.3306 120.6201 109.9743 108.5816 112.7981 108.0058 108.2596 109.1101 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 2 2 3 3 9 9 2 2 3 3 6 6 34 34 1 1 24 24 18 18 27 27 12 12 27 27 20 20 15 15 1 1 11 11 1 1 10 10 9 9 22 22 9 9 23 23 7 7 14 14 7 7 13 13 6 6 8 8 15 15 28 28 16 16 29 29 5 5 5 7 7 7 4 4 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 6 6 6 6 6 6 9 9 9 9 9 9 19 19 15 15 15 15 12 12 12 12 18 18 18 18 15 15 20 20 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 20 20 20 15 24 15 24 15 24 10 11 10 11 10 11 17 20 8 16 8 16 13 14 13 14 5 21 5 21 6 16 19 30 13 22 13 22 14 23 14 23 12 25 12 25 12 26 12 26 10 25 10 25 11 26 11 26 17 28 17 28 19 29 19 29 4 20 4 20 31 32 33 31 32 33 8 30 8 -148.5932 -18.8507 -18.4456 111.2969 99.7808 -130.4768 179.1016 0.6929 45.0827 -133.326 -73.2178 108.3735 -177.9244 1.5428 -53.0704 129.9606 -177.5707 5.4603 0.9371 -179.0424 -179.7187 0.3018 -0.9809 177.6917 179.6777 -1.6498 -176.4349 0.518 1.6601 -178.4408 -177.975 4.0258 0.3213 -177.6779 177.8575 -1.471 -0.4836 -179.812 0.0042 -179.8056 177.979 -1.8308 0.323 -179.6626 179.6407 -0.3449 179.8746 -0.3126 -0.1465 179.6663 179.9581 -0.0563 -0.0219 179.9636 174.2316 -5.329 -2.5719 177.8675 2.418 -179.0704 -178.0199 0.4916 179.103 -0.3913 0.5643 -178.93 95.1286 -22.8521 -143.914 -83.5553 158.464 37.4021 178.8043 -1.0905 -1.732 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 0 294.2217999999998 AuxInfo=1/0/N:21,13,14,17,10,11,16,20,18,12,19,9,15,8,7,6,5,4,2,3,1/E:(2,3)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,19.1,20.1/rA:34SO1O1OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s9;s9;s7;s10s12;s11s12;s6s8;s15;s16;s5s7;s4s17;s8s19;s18;s10;s11;s6;s13;s14;s7;s16;s17;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458080 0.000000 1.457883 2.509818 0.000000 6.489721 7.831767 6.483470 0.000000 6.882261 7.815158 7.061753 6.859933 0.000000 1.722982 2.579625 2.602782 5.511559 7.435097 0.000000 5.931016 6.525137 6.545122 7.419453 2.357529 6.532708 0.000000 3.225231 4.552327 3.084564 3.644982 7.034083 2.358836 6.893218 0.000000 1.745813 2.593425 2.608298 6.214397 5.268165 2.711173 4.185203 3.744528 0.000000 2.725682 3.846026 2.972801 5.555606 4.188811 3.502184 3.690756 3.626195 1.394963 0.000000 2.725676 2.943243 3.851551 7.064413 5.349515 3.502075 3.691217 4.910573 1.395008 2.416154 0.000000 4.535660 5.170202 5.189574 6.758754 3.010963 5.196762 1.395356 5.697179 2.789847 2.415885 2.416208 0.000000 4.023841 4.979362 4.347575 5.864877 2.864150 4.700340 2.416215 4.729445 2.416122 1.394831 2.789981 1.394808 0.000000 4.023887 4.320387 4.989861 7.309989 4.390013 4.700282 2.416586 5.773354 2.416108 2.789742 1.395002 1.394958 2.416045 0.000000 2.714660 3.883043 3.205168 4.074183 6.867305 1.438131 6.310797 1.347533 3.101190 3.356031 4.011961 5.085555 4.402946 4.921224 0.000000 3.705687 4.730165 4.426934 3.651825 6.579216 2.435157 5.936933 2.417584 3.572035 3.746643 4.126978 4.884498 4.425758 4.751963 1.380464 0.000000 4.861947 6.017161 5.338383 2.390611 6.424555 3.692618 6.201166 2.795378 4.549114 4.332193 5.157157 5.351863 4.768932 5.528991 2.369455 1.390402 0.000000 6.884712 7.639724 7.289193 7.438927 1.226704 7.453770 1.401135 7.417393 5.169025 4.353686 4.928021 2.514812 2.959455 3.753269 7.031765 6.641512 6.643382 0.000000 5.186437 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3.996257 8.741477 5.388907 3.910748 3.728058 5.016125 1.404366 2.473571 0.000000 4.659015 5.363740 5.438259 9.126993 2.989754 5.470993 1.420363 5.663476 2.783668 2.449812 2.458053 0.000000 4.153793 5.248419 4.664401 7.851076 2.899997 4.834018 2.496500 4.526995 2.417320 1.409596 2.852140 1.424059 0.000000 4.118273 4.417146 5.157814 9.514192 4.390069 5.081902 2.427632 5.857718 2.405980 2.834619 1.406804 1.423567 2.466824 0.000000 2.873761 4.015185 3.201098 4.180354 7.829850 1.412927 7.489805 1.367633 3.845581 3.982797 5.003336 6.165381 5.250232 6.053992 0.000000 4.049737 4.922483 4.223000 3.691291 9.167290 2.476647 8.882688 2.443122 5.231118 5.405626 6.327598 7.571571 6.658449 7.420329 1.426212 0.000000 5.197612 6.230942 5.088027 2.410347 9.613086 3.744170 9.646805 2.837226 6.238019 6.149482 7.437124 8.394817 7.330271 8.433161 2.442510 1.405329 0.000000 7.084716 7.903234 7.660441 10.427205 1.263129 7.725615 1.403330 7.424339 5.227932 4.476690 4.992555 2.546152 3.070791 3.777963 8.185164 9.557026 10.158476 0.000000 5.395135 6.695073 5.088687 1.399168 8.837344 4.191372 9.182222 2.439227 6.131667 5.732454 7.433402 8.008678 6.799449 8.276837 2.781280 2.426015 1.414743 9.524200 0.000000 4.519354 5.990018 4.220845 2.482621 7.473267 3.608665 7.846804 1.356194 4.967612 4.406832 6.306927 6.690016 5.433320 7.054384 2.340099 2.768206 2.436004 8.166632 1.418533 0.000000 8.482964 9.169770 9.119064 11.878035 2.453242 9.126774 2.457092 8.918746 6.609289 5.967779 6.179687 3.839683 4.572539 4.843094 9.643883 11.005350 11.621391 1.528462 10.996633 9.654512 0.000000 2.962709 4.491853 3.033956 5.896912 4.717298 3.421214 4.677313 2.538839 2.170349 1.094463 3.453477 3.452232 2.188351 3.928296 3.438696 4.808958 5.371652 5.179175 4.807924 3.438591 6.703087 0.000000 2.897907 2.486931 4.218910 9.270230 6.434156 4.037193 4.617782 5.567864 2.173759 3.455236 1.094422 3.461461 3.946177 2.191736 5.300778 6.507886 7.734287 5.947599 7.914128 6.906637 7.030105 4.339988 0.000000 2.406424 2.636108 3.468387 6.130326 8.481136 1.035051 7.552864 3.278516 3.684439 4.484738 4.372000 6.199321 5.714062 5.620874 2.079438 2.619040 4.013281 8.531761 4.751990 4.413010 9.884514 4.423490 4.244009 0.000000 5.025896 6.244921 5.332936 7.782253 2.177825 5.557118 2.738312 4.813383 3.416625 2.181314 3.942788 2.177757 1.090801 3.450408 5.744502 7.105417 7.594325 2.772967 6.878935 5.485824 4.292187 2.539669 5.036926 6.500739 0.000000 4.971004 4.977040 6.078258 10.561060 4.901348 5.933355 2.642765 6.896488 3.403343 3.931638 2.166354 2.190514 3.461425 1.097020 7.001592 8.330221 9.398785 4.042909 9.307364 8.113534 4.801251 5.025269 2.522036 6.353531 4.356523 0.000000 6.540198 6.949524 7.400590 11.092556 3.221969 7.349654 1.023059 7.689644 4.703478 4.525464 3.936849 2.075774 3.378406 2.532720 8.140526 9.521634 10.373147 2.066125 10.000769 8.693427 2.512820 5.510281 4.648136 7.972404 3.743699 2.297602 0.000000 4.325376 4.843282 4.659140 4.579523 9.955787 2.734688 9.465169 3.427563 5.684403 6.085208 6.630536 8.133521 7.355993 7.807846 2.195644 1.094948 2.173228 10.244700 3.424785 3.862482 11.661568 5.619605 6.635027 2.437081 7.906009 8.634751 10.020678 0.000000 6.146855 7.050955 6.015674 2.627282 10.673822 4.653196 10.716683 3.930631 7.280585 7.237550 8.446634 9.467393 8.417968 9.471585 3.447545 2.185936 1.093524 11.226560 2.175508 3.430276 12.679707 6.464255 8.682015 4.752851 8.674934 10.415933 11.431133 2.528476 0.000000 5.093425 6.660060 4.657862 2.760531 6.973475 4.454973 7.652598 2.090619 5.246038 4.414895 6.597084 6.606899 5.252564 7.176142 3.318404 3.866954 3.440851 7.798843 2.193099 1.099424 9.274180 3.368949 7.323567 5.345073 5.097714 8.258412 8.567895 4.960695 4.351764 0.000000 8.840920 9.481806 9.615542 12.055209 3.018345 9.291910 2.923080 9.157722 6.977204 6.383846 6.500125 4.255451 5.022062 5.167651 9.822648 11.137602 11.755608 2.171362 11.177182 9.890217 1.106138 7.123095 7.309334 10.009750 4.775413 5.056980 2.862535 11.761172 12.785727 9.557843 0.000000 9.211560 10.004794 9.708041 12.194652 2.595335 9.862084 3.347404 9.432146 7.357920 6.573579 7.057415 4.649518 5.166121 5.766046 10.267803 11.621291 12.139475 2.148724 11.407501 10.053515 1.099781 7.195483 7.955253 10.673849 4.687116 5.804246 3.537015 12.342234 13.197042 9.563769 1.784696 0.000000 8.661679 9.189448 9.325754 12.600697 3.298857 9.471070 2.640893 9.467586 6.799480 6.338286 6.185655 4.039287 4.997636 4.800734 10.109706 11.496613 12.205756 2.205892 11.651893 10.297535 1.104957 7.171317 6.928026 10.170201 4.899020 4.551851 2.321594 12.093576 13.274073 9.972667 1.791754 1.796144 0.000000 7.009386 8.442956 6.476450 0.989704 9.196336 6.023125 10.003230 3.908195 7.490975 6.788514 8.838693 8.979621 7.643505 9.503449 4.641330 4.409826 3.252741 10.085063 1.986773 2.557466 11.520259 5.755494 9.463071 6.681530 7.446918 10.571475 10.916430 5.379116 3.598723 2.414154 11.732169 11.755494 12.280006 0.000000 0.4371359 0.1325795 0.1072859 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= 238 238 238 238 238 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 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= 12246 NPrTT= 62607 LenC2= 9970 LenP2D= 31029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.80D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1364.19602201300 -1363.99457816625 0.201443846757 -1364.58916583507 -0.594587668820 -1364.66719360265 -0.078027767579 -1364.84764444966 -0.180450847011 -1364.86425855276 -0.016614103103 -1364.86812446771 -0.003865914955 -1364.86879535723 -0.000670889518 -1364.86885205912 -0.000056701886 -1364.86885424923 -0.000002190116 -1364.86881826720 0.000035982030 -1364.86881836852 -0.000000101310 -1364.86881858418 -0.000000215667 -1364.86881885237 -0.000000268192 -1364.86881886634 -0.000000013962 -1364.86881886776 -0.000000001420 -1364.86881886785 -0.000000000095 -1364.86881886786 -0.000000000005 -1364.86881886789 -0.000000000037 -1364.86881887 19 1.361727668200e+03 -6.844049169879e+03 2.297445335353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17067231e+00 -1.80508417e+00 2.37351102e+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 16 8 8 8 8 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 -0.023332508 -0.073493444 0.043475258 0.004687287 0.152316698 0.073561339 0.041784723 -0.023111212 -0.152444454 -0.006732111 -0.027477576 0.009990095 0.028101097 -0.018730452 -0.037835489 0.025558740 -0.032289986 0.032461396 -0.004095108 -0.000043688 0.002710774 0.002301255 -0.005761870 -0.004120422 -0.039028982 -0.019121535 0.004750294 0.001870873 -0.002830203 -0.003069242 -0.001099507 0.005487323 0.009974916 -0.008595570 -0.011337167 -0.006993508 0.018619956 -0.005206164 -0.017306122 0.002521510 0.009060878 0.008588468 0.013867759 0.042905845 -0.010797822 -0.006160660 -0.013832709 0.013842466 -0.008196274 -0.010581384 0.022041065 -0.025697634 0.014023129 0.031365425 -0.000818796 0.008899081 0.004430421 0.007572525 0.019016486 -0.018696558 -0.005174637 -0.000575950 0.001853893 0.004993386 0.001096201 -0.004534003 0.003722855 0.006079680 0.000838654 -0.000518647 0.005499472 -0.004010499 -0.009871873 -0.004987746 0.000615077 -0.004399418 0.002064542 0.004507315 -0.004628397 -0.000326032 0.002152091 -0.002949260 0.003154990 0.004741696 -0.001662408 -0.005275820 0.002426559 0.003198684 -0.005500721 -0.008832581 -0.003095957 -0.001965196 0.008004636 -0.000579096 -0.002288576 -0.002017363 -0.006976216 0.004869720 0.002128424 0.004812409 -0.009736614 -0.013802200 0.152444454 0.027727951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1364.91512173523 -1364.95427879472 -0.039157059487 -1364.95014495315 0.004133841573 -1364.95450735110 -0.004362397955 -1364.95469041569 -0.000183064592 -1364.95474403294 -0.000053617245 -1364.95474999114 -0.000005958203 -1364.95484883294 -0.000098841799 -1364.95484873063 0.000000102313 -1364.95484895525 -0.000000224621 -1364.95484913784 -0.000000182589 -1364.95484924279 -0.000000104954 -1364.95484924934 -0.000000006551 -1364.95484924977 -0.000000000429 -1364.95484924985 -0.000000000081 -1364.95484924991 -0.000000000052 -1364.95484925 16 1.359437705636e+03 -6.622822623124e+03 2.188956386277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.298154 -18.812805 -18.767403 -18.764876 -18.756860 -14.063551 -14.038308 -14.014733 -10.027713 -9.987941 -9.987693 -9.980369 -9.957666 -9.953426 -9.937230 -9.934931 -9.934797 -9.934529 -9.930183 -9.921342 -9.920351 -7.889045 -5.908873 -5.907298 -5.906221 -0.991529 -0.973885 -0.971182 -0.896829 -0.884430 -0.879924 -0.827774 -0.803176 -0.747029 -0.727064 -0.704224 -0.694533 -0.683249 -0.637144 -0.608167 -0.593470 -0.582779 -0.564584 -0.535414 -0.523774 -0.509473 -0.501118 -0.484411 -0.457534 -0.447892 -0.436750 -0.425391 -0.423856 -0.417243 -0.413756 -0.399552 -0.398043 -0.393957 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0.648276 0.654567 0.658667 0.680541 0.685461 0.691060 0.699262 0.736581 0.747817 0.761400 0.770119 0.775903 0.796451 0.802599 0.811898 0.814920 0.833411 0.840296 0.858911 0.873119 0.880171 0.895406 0.903565 0.923365 0.929827 0.935498 0.951439 0.974284 0.983792 0.991204 1.003925 1.034440 1.050896 1.051995 1.056411 1.108932 1.131567 1.144505 1.154172 1.190298 1.196909 1.212379 1.302946 1.327359 1.349625 1.371145 1.385063 1.428277 1.460138 1.506391 1.601139 1.659177 1.701023 5.069706 5.090633 5.148424 7.396996 22.263704 22.274252 22.391072 22.466785 22.531998 22.553260 22.561847 22.593410 22.600289 22.613250 22.695649 22.710984 22.765626 31.472256 31.476090 31.551471 41.423285 41.453184 41.498832 41.523822 191.639830 121.098168 29.116872 29.118702 29.118889 29.117337 22.044705 22.046113 22.045472 15.958892 15.956674 15.957123 15.957205 15.953093 15.954685 15.954566 15.954982 15.954674 15.955139 15.953925 15.954189 15.954996 18.407507 17.469694 17.476186 17.476740 2.581231 2.564971 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1.359437705636D+03 PT8555S 2017-07-24T15:49:49.000+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 S O O O O 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 1.126999 -0.562539 -0.504207 -0.396472 -0.214725 -0.633038 -0.441796 0.061628 -0.200274 -0.214551 -0.236221 0.520036 -0.335595 -0.433653 0.164982 -0.268268 -0.281371 0.215070 0.343527 -0.540558 -0.812059 0.289780 0.279251 0.324930 0.319628 0.237710 0.315851 0.245437 0.264556 0.252195 0.238335 0.272375 0.238060 0.364977 0.00000 -14.06355 -14.03831 -14.01473 -10.02771 -9.98794 -9.98769 -9.98037 -9.95767 -9.95343 -9.93723 -9.93493 -9.93480 -9.93453 -9.93018 -9.92134 -9.92035 -7.88904 -5.90887 -5.90730 -5.90622 -0.99153 -0.97388 -0.97118 -0.89683 -0.88443 -0.87992 -0.82777 -0.80318 -0.74703 -0.72706 -0.70422 -0.69453 -0.68325 -0.63714 -0.60817 -0.59347 -0.58278 -0.56458 -0.53541 -0.52377 -0.50947 -0.50112 -0.48441 -0.45753 -0.44789 -0.43675 -0.42539 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22731 0.97859 1.00427 1.14903 0.60593 1.79793 1.79619 1.79575 0.20940 0.20917 0.20886 0.70732 0.68876 0.68780 0.51681 0.40302 0.34268 1.13286 0.85890 0.97955 1.01203 1.23867 0.90620 1.11746 0.51066 0.33525 0.45915 1.13289 0.85887 0.98325 1.01781 1.18120 1.19853 0.87284 0.46249 0.47801 0.30873 1.13230 0.85944 0.94948 0.89654 1.19474 1.07461 1.18603 0.42640 0.31133 0.39191 1.13252 0.85919 0.97430 0.86258 1.27347 1.08131 1.02279 0.39591 0.30099 0.34471 1.15966 0.83053 0.85002 0.88898 1.10433 0.92380 0.92762 0.39536 0.19165 0.29933 1.15916 0.83111 0.82507 0.74702 0.97099 1.02732 1.11901 0.14889 0.21557 0.40424 1.15970 0.83034 0.88428 0.74716 1.10258 0.91592 0.91898 0.29765 0.02273 0.15465 1.17443 0.81389 0.75014 0.58225 0.77086 0.92230 0.88548 -0.05651 0.04879 0.17849 1.17440 0.81395 0.75822 0.56091 0.94564 0.88220 0.78232 0.01074 0.06415 0.17594 1.17438 0.81405 0.75536 0.54779 0.90644 0.91164 0.79720 -0.04800 0.19276 0.19277 1.17442 0.81410 0.76958 0.30542 0.81934 0.90938 0.83315 -0.11826 -0.10552 0.08928 1.17435 0.81406 0.75210 0.56277 0.90020 0.91455 0.80975 0.00910 0.19021 0.21351 1.17433 0.81411 0.74672 0.55796 0.92194 0.88011 0.82696 0.17025 0.11798 0.22140 1.17436 0.81424 0.77197 0.28191 0.88639 0.82787 0.84695 0.08342 -0.01548 0.11155 1.17437 0.81416 0.75467 0.50776 0.87518 0.89764 0.84752 0.05621 0.12256 0.22950 1.17438 0.81416 0.75799 0.50807 0.91843 0.87714 0.82247 0.16709 0.05238 0.14977 1.17459 0.81418 0.79546 0.24505 0.90758 0.80380 0.75359 0.05435 0.09272 0.13573 1.17443 0.81410 0.77412 0.31320 0.89854 0.78360 0.85791 -0.01948 0.03180 0.07118 1.17433 0.81419 0.75751 0.50075 0.88649 0.86253 0.86324 0.17719 0.20485 0.21844 1.17419 0.81431 0.72545 0.72450 0.86096 0.93785 0.94134 0.14446 0.22085 0.24496 0.50224 0.19870 0.50541 0.20080 0.48841 0.19474 0.50314 0.17997 0.51390 0.25491 0.49673 0.19216 0.51264 0.25182 0.50949 0.22589 0.51364 0.24987 0.50294 0.24399 0.50414 0.22606 0.50765 0.26875 0.48210 0.15480 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 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 0.930117 -0.550720 -0.494625 -0.422775 -0.247779 -0.571278 -0.448389 -0.033989 -0.070127 -0.168454 -0.244400 0.509110 -0.340598 -0.431739 0.216814 -0.279547 -0.241889 0.222944 0.300597 -0.459509 -0.788865 0.299056 0.293786 0.316846 0.316895 0.231196 0.311109 0.235535 0.264615 0.236496 0.253074 0.269797 0.223601 0.363098 0.00000 -1.64840039e+00 -7.33421523e-01 1.09870822e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1898 -1.8642 2.7926 5.3692 -92.2580 -133.4276 -130.7134 -24.0545 -2.0442 9.2302 26.5417 -14.6279 -11.9138 -24.0545 -2.0442 9.2302 -214.5289 -74.6763 -42.4310 -14.5638 63.3257 66.3189 22.1748 -10.1697 -42.6467 27.5425 -7550.3334 -2707.7744 -591.4502 515.5082 -303.6355 407.7253 -16.6699 -334.2216 -117.1849 -2114.8640 -1579.4883 -526.3052 -7.0738 -280.6890 161.4724 0 -1364.9548492 8.535E-9 3.768E-4 19.7330692,-10.875477,-8.8575921,-17.883942,-1.5197954,6.8624399 C01 [X(C13H13N3O4S1)] -1.6484004 -0.7334215 1.0987082 @ 0.000564835 0.000464226 -0.000021046 -0.000131456 -0.000596797 -0.000093363 -0.000394319 -0.000020820 0.000151056 0.000525567 -0.000476407 -0.000094918 -0.000076031 -0.000466733 -0.000090197 0.001177480 -0.001486979 0.000537010 0.000007665 0.000076099 -0.000034649 0.000007538 0.000211769 0.000107475 -0.000257744 -0.000139968 -0.000286037 -0.000161206 0.000278048 0.000196941 -0.000309278 0.000204157 0.000025096 -0.000220589 -0.000191390 -0.000110792 0.000340233 -0.000022553 -0.000079420 0.000348684 0.000075964 0.000015513 -0.001346334 0.001118853 -0.000143109 0.000738959 -0.000524397 0.000256372 -0.000095512 0.000516809 0.000389635 -0.000388298 0.000628643 0.000342804 -0.000988612 0.000479729 -0.000183990 0.000508913 -0.000374433 -0.000036250 0.000565026 0.000002550 -0.000048138 0.000194830 0.000011260 -0.000007095 0.000069552 -0.000113037 0.000014860 -0.000345150 0.000311120 -0.000655862 -0.000036680 0.000043919 0.000066313 -0.000053245 -0.000053814 0.000012014 0.000100475 -0.000035434 -0.000009421 -0.000113749 0.000072613 -0.000075004 -0.000044598 -0.000092639 -0.000121853 0.000018107 0.000143339 0.000052548 0.000019369 -0.000082629 -0.000112065 -0.000108620 0.000039060 -0.000067986 0.000009561 -0.000061637 0.000045926 -0.000125372 0.000061508 0.000057631 294.2217999999998 AuxInfo=1/0/N:21,13,14,17,10,11,16,20,18,12,19,9,15,8,7,6,5,4,2,3,1/E:(2,3)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,19.1,20.1/rA:34SO1O1OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s9;s9;s7;s10s12;s11s12;s6s8;s15;s16;s5s7;s4s17;s8s19;s18;s10;s11;s6;s13;s14;s7;s16;s17;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000149901 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H13N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2217999999998 0 1 AuxInfo=1/0/N:21,13,14,17,10,11,16,20,18,12,19,9,15,8,7,6,5,4,2,3,1/E:(2,3)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,19.1,20.1/rA:34SO1O1OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s9;s9;s7;s10s12;s11s12;s6s8;s15;s16;s5s7;s4s17;s8s19;s18;s10;s11;s6;s13;s14;s7;s16;s17;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4846.inp" -scrdir="/scratch/" chk=000149901-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 000149901 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 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 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| 0.001488 0.000378 0.157951 0.029631 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.446765e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1709.4736929634 244 568 244 80 80 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 0 294.2217999999998 AuxInfo=1/0/N:21,13,14,17,10,11,16,20,18,12,19,9,15,8,7,6,5,4,2,3,1/E:(2,3)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,19.1,20.1/rA:34SO1O1OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s9;s9;s7;s10s12;s11s12;s6s8;s15;s16;s5s7;s4s17;s8s19;s18;s10;s11;s6;s13;s14;s7;s16;s17;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632825 0.000000 1.623277 2.834050 0.000000 6.745641 8.071125 6.301233 0.000000 7.053230 8.096248 7.438644 9.624888 0.000000 1.927732 2.778356 2.924386 5.590124 7.585164 0.000000 6.077247 6.712927 6.821309 10.225500 2.349412 6.833729 0.000000 3.232453 4.700222 3.227155 3.727648 6.903450 2.364823 6.916132 0.000000 1.876147 2.834400 2.878598 7.417793 5.290869 2.983449 4.202755 3.700239 0.000000 2.845054 4.133865 3.321210 6.884328 4.256489 3.573547 3.768911 3.353552 1.403349 0.000000 2.805086 3.017223 3.996257 8.741476 5.388906 3.910748 3.728058 5.016125 1.404366 2.473570 0.000000 4.659014 5.363740 5.438259 9.126992 2.989754 5.470993 1.420364 5.663476 2.783668 2.449812 2.458052 0.000000 4.153793 5.248419 4.664401 7.851076 2.899997 4.834019 2.496501 4.526996 2.417321 1.409597 2.852140 1.424058 0.000000 4.118273 4.417146 5.157815 9.514192 4.390069 5.081902 2.427632 5.857718 2.405980 2.834620 1.406804 1.423568 2.466825 0.000000 2.873761 4.015186 3.201099 4.180353 7.829850 1.412928 7.489806 1.367633 3.845581 3.982797 5.003336 6.165381 5.250233 6.053993 0.000000 4.049737 4.922484 4.223000 3.691291 9.167289 2.476647 8.882688 2.443122 5.231117 5.405625 6.327598 7.571570 6.658449 7.420329 1.426211 0.000000 5.197611 6.230942 5.088026 2.410348 9.613085 3.744170 9.646805 2.837225 6.238019 6.149481 7.437123 8.394817 7.330271 8.433161 2.442510 1.405328 0.000000 7.084716 7.903235 7.660442 10.427206 1.263129 7.725615 1.403329 7.424340 5.227933 4.476691 4.992555 2.546153 3.070791 3.777964 8.185164 9.557026 10.158476 0.000000 5.395135 6.695073 5.088687 1.399168 8.837344 4.191372 9.182222 2.439226 6.131666 5.732454 7.433402 8.008678 6.799449 8.276837 2.781280 2.426015 1.414743 9.524200 0.000000 4.519353 5.990018 4.220845 2.482621 7.473267 3.608665 7.846804 1.356193 4.967612 4.406832 6.306927 6.690015 5.433320 7.054385 2.340099 2.768206 2.436004 8.166632 1.418533 0.000000 8.482964 9.169770 9.119065 11.878035 2.453242 9.126773 2.457091 8.918746 6.609290 5.967779 6.179687 3.839683 4.572539 4.843094 9.643883 11.005349 11.621390 1.528462 10.996633 9.654512 0.000000 2.962709 4.491853 3.033956 5.896911 4.717298 3.421213 4.677314 2.538839 2.170350 1.094463 3.453477 3.452232 2.188352 3.928296 3.438696 4.808957 5.371651 5.179176 4.807924 3.438590 6.703087 0.000000 2.897907 2.486931 4.218911 9.270230 6.434156 4.037193 4.617782 5.567865 2.173759 3.455236 1.094423 3.461461 3.946178 2.191736 5.300778 6.507886 7.734287 5.947599 7.914129 6.906638 7.030105 4.339988 0.000000 2.406424 2.636108 3.468386 6.130326 8.481136 1.035051 7.552864 3.278516 3.684438 4.484738 4.372000 6.199321 5.714063 5.620874 2.079438 2.619040 4.013280 8.531762 4.751991 4.413010 9.884514 4.423490 4.244009 0.000000 5.025896 6.244921 5.332937 7.782253 2.177824 5.557118 2.738312 4.813383 3.416626 2.181315 3.942788 2.177757 1.090801 3.450409 5.744503 7.105417 7.594325 2.772967 6.878936 5.485824 4.292187 2.539669 5.036926 6.500739 0.000000 4.971005 4.977040 6.078259 10.561060 4.901348 5.933355 2.642765 6.896489 3.403343 3.931639 2.166355 2.190514 3.461426 1.097020 7.001592 8.330221 9.398785 4.042908 9.307364 8.113534 4.801251 5.025269 2.522036 6.353531 4.356523 0.000000 6.540198 6.949524 7.400590 11.092556 3.221969 7.349654 1.023059 7.689645 4.703478 4.525464 3.936849 2.075775 3.378406 2.532720 8.140526 9.521633 10.373146 2.066124 10.000769 8.693427 2.512819 5.510281 4.648136 7.972404 3.743698 2.297602 0.000000 4.325376 4.843283 4.659140 4.579523 9.955787 2.734689 9.465170 3.427564 5.684402 6.085207 6.630536 8.133521 7.355994 7.807846 2.195644 1.094949 2.173228 10.244701 3.424785 3.862482 11.661568 5.619604 6.635027 2.437081 7.906009 8.634751 10.020678 0.000000 6.146856 7.050956 6.015674 2.627282 10.673822 4.653197 10.716684 3.930630 7.280585 7.237550 8.446634 9.467393 8.417968 9.471585 3.447544 2.185936 1.093524 11.226561 2.175507 3.430276 12.679707 6.464255 8.682016 4.752851 8.674934 10.415934 11.431133 2.528476 0.000000 5.093424 6.660060 4.657861 2.760531 6.973475 4.454973 7.652598 2.090618 5.246037 4.414894 6.597083 6.606898 5.252564 7.176142 3.318403 3.866953 3.440851 7.798843 2.193099 1.099423 9.274180 3.368948 7.323567 5.345072 5.097714 8.258412 8.567894 4.960695 4.351763 0.000000 8.840920 9.481806 9.615543 12.055208 3.018344 9.291909 2.923079 9.157722 6.977204 6.383846 6.500125 4.255451 5.022061 5.167651 9.822648 11.137601 11.755607 2.171361 11.177182 9.890217 1.106138 7.123095 7.309334 10.009750 4.775412 5.056980 2.862535 11.761172 12.785726 9.557842 0.000000 9.211559 10.004793 9.708041 12.194652 2.595335 9.862083 3.347403 9.432146 7.357920 6.573578 7.057414 4.649518 5.166120 5.766046 10.267803 11.621291 12.139474 2.148723 11.407501 10.053514 1.099781 7.195482 7.955252 10.673849 4.687115 5.804246 3.537015 12.342234 13.197041 9.563769 1.784696 0.000000 8.661679 9.189448 9.325755 12.600697 3.298857 9.471070 2.640893 9.467586 6.799481 6.338286 6.185655 4.039288 4.997636 4.800734 10.109707 11.496613 12.205755 2.205892 11.651894 10.297535 1.104957 7.171317 6.928026 10.170201 4.899020 4.551850 2.321594 12.093576 13.274073 9.972667 1.791754 1.796143 0.000000 7.009387 8.442956 6.476450 0.989704 9.196336 6.023125 10.003231 3.908195 7.490975 6.788514 8.838693 8.979621 7.643505 9.503449 4.641330 4.409826 3.252742 10.085064 1.986773 2.557467 11.520259 5.755494 9.463072 6.681530 7.446918 10.571476 10.916430 5.379117 3.598723 2.414155 11.732169 11.755494 12.280006 0.000000 C13H13N3O4S 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 0 294.2217999999998 AuxInfo=1/0/N:21,13,14,17,10,11,16,20,18,12,19,9,15,8,7,6,5,4,2,3,1/E:(2,3)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,19.1,20.1/rA:34SO1O1OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s9;s9;s7;s10s12;s11s12;s6s8;s15;s16;s5s7;s4s17;s8s19;s18;s10;s11;s6;s13;s14;s7;s16;s17;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4371359 0.1325795 0.1072860 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= 12246 NPrTT= 62607 LenC2= 9970 LenP2D= 31029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.80D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1364.24082515895 -1363.34934819735 0.891476961604 -1362.71716263659 0.632185560760 -1364.48323946958 -1.766076832994 -1364.71795904754 -0.234719577957 -1364.88342337480 -0.165464327259 -1364.92832472364 -0.044901348839 -1364.94799385302 -0.019669129378 -1364.95408764289 -0.006093789878 -1364.95472548927 -0.000637846372 -1364.95479185300 -0.000066363735 -1364.95481077782 -0.000018924816 -1364.95481288174 -0.000002103926 -1364.95486419433 -0.000051312587 -1364.95486361664 0.000000577691 -1364.95486451995 -0.000000903312 -1364.95486455271 -0.000000032757 -1364.95486459042 -0.000000037707 -1364.95486459349 -0.000000003070 -1364.95486459414 -0.000000000650 -1364.95486459421 -0.000000000072 -1364.95486459415 0.000000000059 -1364.95486459423 -0.000000000079 -1364.95486459 23 1.359437699831e+03 -6.622822550152e+03 2.188956292764e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084242. 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= 29890 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= 1.31D-14 1.00D-09 XBig12= 7.56D+02 1.49D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.52D+02 3.20D+00. 102 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.56D+00 1.70D-01. 102 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.02D-03 3.10D-03. 91 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.32D-07 4.29D-05. 18 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.55D-11 6.04D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 4.35D-15 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 520 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.389 14.133 239.078 -1.343 -23.333 118.260 514.769 57.534 570.278 -10.789 -90.940 270.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2592.600S 2017-07-24T16:01:05.000+02:00 -88.29816 -18.81281 -18.76741 -18.76489 -18.75685 -14.06355 -14.03831 -14.01474 -10.02771 -9.98795 -9.98769 -9.98037 -9.95765 -9.95344 -9.93722 -9.93494 -9.93479 -9.93453 -9.93018 -9.92134 -9.92035 -7.88905 -5.90888 -5.90730 -5.90623 -0.99153 -0.97389 -0.97118 -0.89683 -0.88443 -0.87993 -0.82778 -0.80317 -0.74703 -0.72706 -0.70422 -0.69453 -0.68325 -0.63715 -0.60817 -0.59347 -0.58278 -0.56459 -0.53541 -0.52378 -0.50947 -0.50112 -0.48441 -0.45754 -0.44789 -0.43675 -0.42539 -0.42385 -0.41724 -0.41375 -0.39955 -0.39804 -0.39396 -0.38665 -0.38518 -0.37361 -0.36717 -0.36550 -0.36137 -0.34327 -0.34021 -0.33521 -0.33013 -0.29391 -0.27333 -0.27043 -0.25936 -0.25131 -0.24849 -0.24223 -0.23742 -0.22536 -0.22180 -0.21891 -0.19713 -0.10659 -0.08018 -0.07175 -0.05968 -0.04448 -0.03254 -0.01407 0.00322 0.01488 0.02129 0.03122 0.06771 0.07900 0.08122 0.08716 0.08782 0.09720 0.11616 0.12050 0.12390 0.13586 0.14463 0.14683 0.15713 0.16041 0.16416 0.16828 0.17763 0.19034 0.20669 0.22033 0.23211 0.23627 0.24258 0.24813 0.25223 0.25529 0.25756 0.26501 0.28075 0.28580 0.28767 0.29491 0.30256 0.30846 0.31565 0.31954 0.32579 0.33218 0.33510 0.34154 0.34351 0.35442 0.36012 0.36735 0.37168 0.37920 0.38125 0.38804 0.39226 0.39822 0.40334 0.40459 0.41017 0.41949 0.42134 0.44251 0.44388 0.44910 0.46320 0.47422 0.49059 0.49302 0.50599 0.51548 0.54978 0.55622 0.56599 0.57691 0.58791 0.59327 0.59448 0.61194 0.61296 0.61826 0.63580 0.64830 0.65455 0.65864 0.68052 0.68547 0.69105 0.69925 0.73655 0.74781 0.76137 0.77010 0.77588 0.79643 0.80260 0.81187 0.81489 0.83341 0.84030 0.85887 0.87312 0.88016 0.89539 0.90357 0.92335 0.92983 0.93550 0.95142 0.97425 0.98379 0.99118 1.00392 1.03447 1.05094 1.05199 1.05641 1.10895 1.13148 1.14448 1.15416 1.19031 1.19690 1.21237 1.30295 1.32736 1.34960 1.37111 1.38504 1.42826 1.46010 1.50637 1.60108 1.65917 1.70102 5.06972 5.09063 5.14842 7.39700 22.26371 22.27425 22.39108 22.46678 22.53200 22.55326 22.56185 22.59341 22.60028 22.61325 22.69565 22.71098 22.76563 31.47225 31.47608 31.55147 41.42328 41.45317 41.49883 41.52383 191.63983 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 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 0.929757 -0.550644 -0.494587 -0.422776 -0.247842 -0.571120 -0.448311 -0.033919 -0.069873 -0.168474 -0.244482 0.509111 -0.340820 -0.431645 0.216778 -0.279511 -0.241917 0.223080 0.300617 -0.459682 -0.788907 0.299056 0.293796 0.316850 0.316917 0.231175 0.311092 0.235529 0.264626 0.236531 0.253078 0.269804 0.223606 0.363105 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 S O O O O N N N C C C C C C C C C C C C C 0.929757 -0.550644 -0.494587 -0.059671 -0.247842 -0.254270 -0.137219 -0.033919 -0.069873 0.130583 0.049314 0.509111 -0.023903 -0.200470 0.216778 -0.043981 0.022709 0.223080 0.300617 -0.223151 -0.042419 0.00000 1.41285278e+00 -7.53101222e-01 -1.37792103e+00 3.19388946e+02 1.41327910e+01 2.39078374e+02 -1.34313744e+00 -2.33327106e+01 1.18259833e+02 -10.7468 -5.9399 0.0014 0.0014 0.0016 0.9221 7.7358 9.9803 26.0973 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 -10.3563 7.7792 26.0486 43.2916 53.4806 68.3746 71.7095 92.4183 111.6221 143.9645 169.2030 179.9181 189.8704 209.3060 239.6900 291.3917 325.9652 345.2580 356.3462 368.3414 371.2388 383.0939 410.1719 413.0034 424.9248 440.2535 469.6184 503.4274 525.7473 533.7776 553.6979 586.7961 618.9118 630.3034 653.1743 672.2841 726.0779 738.7091 747.8969 787.4796 804.6795 819.1553 825.4895 834.8954 850.4054 861.6721 879.5936 928.0771 944.8854 951.0027 967.8875 983.5156 990.5350 991.4202 993.8108 1035.0764 1053.5022 1116.6186 1123.1275 1145.5122 1184.9664 1200.7853 1215.1814 1262.7670 1266.4090 1277.6082 1302.7009 1323.5951 1351.6747 1370.1792 1381.8689 1392.8220 1405.2725 1446.7590 1463.2513 1469.0786 1476.9766 1503.7687 1559.1833 1594.6941 1597.9967 1599.1579 1638.0670 2990.3786 3077.2877 3096.9868 3123.9684 3131.5924 3146.0980 3157.8004 3165.2626 3178.4272 3198.1756 3414.1494 3524.8299 3578.3395 1.2178 2.8183 7.0182 4.4002 5.6850 7.2870 4.9614 6.4594 6.5186 8.2155 5.3747 7.5360 11.3631 7.6465 8.7151 6.5088 6.7575 5.8290 4.2950 2.0694 1.6484 5.4154 2.9969 6.7039 4.2886 6.6074 2.6289 4.1570 2.8295 3.7508 4.6541 3.0634 6.9726 5.8904 1.1858 5.8792 3.2550 2.8556 5.3243 3.2506 8.3256 4.5761 1.5471 1.3741 5.5100 1.5279 1.4652 6.6208 13.0485 1.3571 1.3427 2.8939 2.7694 2.3331 1.3843 1.6612 2.3734 1.4023 1.3314 1.3369 1.1320 1.3923 3.4518 1.8617 2.3836 3.4897 1.4197 1.4295 4.5851 4.1974 1.2255 2.6229 4.6165 1.1028 2.6632 1.0922 2.1661 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