Gaussian 09 GINC-KIMIK2133 CBGUSER 000077956 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.19889999999992 0 1 AuxInfo=1/0/N:16,14,15,13,12,9,10,11,8,6,7,5,4,2,3,1/E:(2,3)(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s1;s4s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31124.inp" -scrdir="/scratch/" chk=000077956.chk nprocshared=8 mem=31GB #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 000077956 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 2 3 5 6 7 26 27 7 8 9 10 11 12 17 14 18 15 19 13 20 13 21 22 16 23 16 24 25 1.4555 1.455 1.7509 1.7711 1.4124 1.0118 1.0084 1.3948 1.3948 1.3825 1.3824 1.3949 1.3949 1.0863 1.3949 1.0855 1.3949 1.0848 1.3948 1.0871 1.3948 1.0861 1.086 1.3948 1.086 1.395 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 7 7 26 1 1 7 1 1 9 4 4 5 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 9 9 16 10 10 16 14 14 15 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 6 5 6 6 26 27 27 7 8 8 9 10 10 5 11 11 12 17 17 14 18 18 15 19 19 13 20 20 13 21 21 12 22 22 16 23 23 16 24 24 15 25 25 119.9746 108.9246 105.1346 106.1661 107.8862 108.3391 119.349 121.7215 118.9291 121.3791 118.6209 119.9999 119.0895 119.1023 121.8082 121.0779 118.9247 119.9974 120.0035 121.5998 118.3938 119.0991 121.9448 118.9546 119.0958 122.3217 118.5822 120.0032 120.7875 119.2093 119.9966 120.0258 119.9774 119.9994 120.0094 119.9911 119.9928 120.0144 119.9927 119.9959 120.0178 119.9862 120.0083 120.0021 119.9896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 6 6 2 2 3 3 5 5 26 26 27 27 1 1 8 8 1 1 7 7 1 1 10 10 1 1 9 9 4 4 5 5 5 5 17 17 6 6 18 18 6 6 19 19 7 7 20 20 8 8 21 21 9 9 23 23 10 10 24 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 7 8 7 8 7 8 9 10 9 10 9 10 5 11 5 11 4 11 4 11 12 17 12 17 14 18 14 18 15 19 15 19 13 20 13 20 13 21 13 21 16 23 16 23 16 24 16 24 12 22 12 22 11 22 11 22 15 25 15 25 14 25 14 25 -23.9225 156.1491 -154.4111 25.6604 89.9325 -89.9959 -153.6706 26.4056 -24.5363 155.5399 89.9951 -89.9286 -179.9373 0.0122 -0.166 179.7834 0.0194 -179.9295 179.9469 -0.002 179.938 0.5677 0.0085 -179.3618 -179.9267 -0.3892 -0.0051 179.5324 179.9314 0.1355 0.0098 -179.7861 -179.9546 0.0279 -0.0046 179.9779 -0.0085 -179.8516 179.3818 -0.4613 0.0015 179.8901 -179.5499 0.3387 -0.0109 -179.9456 179.7927 -0.142 0.0046 179.9535 -179.9782 -0.0292 0.002 -179.947 179.8452 -0.1038 -0.0028 179.9566 -179.8915 0.0679 0.0076 -179.9518 179.9423 -0.0172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 162 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6945 LenP2D= 22907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.30D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00704 0.01632 0.01713 0.01742 0.01888 0.02009 0.02143 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02160 0.02167 0.02189 0.02223 0.02248 0.02276 0.02312 0.04106 0.09995 0.10369 0.13859 0.15102 0.15754 0.15860 0.15935 0.15996 0.15999 0.16001 0.16001 0.16024 0.16037 0.16191 0.17773 0.18554 0.21227 0.21976 0.22009 0.22031 0.22728 0.23438 0.24575 0.25125 0.25711 0.29017 0.35101 0.35205 0.35255 0.35264 0.35274 0.35279 0.35310 0.35363 0.35401 0.36969 0.40327 0.42367 0.42549 0.43022 0.44987 0.45704 0.45901 0.46245 0.46451 0.46507 0.46740 0.47131 0.47591 0.48788 0.53383 0.61125 0.82730 RFO step: Lambda=-1.71233323D-08. 1 2 0.00076609 0.00000025 0.00000015 0.00000002 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 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 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 3.12447 3.09002 3.57034 3.59241 2.61846 1.92186 1.94777 2.69791 2.65593 2.65242 2.65253 2.70702 2.66345 2.07093 2.67286 2.06942 2.67344 2.06768 2.65516 2.07241 2.68098 2.06656 2.07098 2.67443 2.06918 2.67428 2.06923 2.07011 2.12033 1.88556 1.85994 1.88236 1.85331 1.84465 2.08045 2.06048 2.09521 2.10674 2.01609 2.16021 2.04708 2.07071 2.16459 2.14680 2.12124 2.01514 2.08066 2.07898 2.12348 2.05227 2.09846 2.13211 2.05130 2.10864 2.12307 2.11777 2.06825 2.09698 2.07323 2.10052 2.10943 2.11772 2.07678 2.08852 2.09659 2.08874 2.09782 2.09732 2.08828 2.09756 2.10403 2.08954 2.08955 -0.43511 2.68884 -2.75627 0.36768 1.55041 -1.60883 -2.60283 0.49754 -0.31951 2.78087 1.67714 -1.50567 3.09376 -0.04536 0.27646 -2.86266 0.04582 -3.09811 -3.07662 0.06264 3.10723 -0.04676 -0.05261 3.07658 3.12117 0.00717 0.02322 -3.09077 -3.12206 -0.00040 -0.02467 3.09699 3.11005 -0.01065 -0.02925 3.13324 0.00680 -3.13661 -3.12207 0.01770 -0.00555 -3.13913 3.10788 -0.02570 0.00846 -3.14080 -3.11302 0.02090 -0.01251 -3.13447 3.10784 -0.01412 0.02456 -3.13679 -3.11520 0.00663 -0.00928 -3.13870 3.12425 -0.00517 0.00778 3.13719 -3.12611 0.00331 -0.00007 0.00007 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 -0.00012 0.00006 0.00008 -0.00009 0.00004 0.00000 0.00007 0.00002 0.00001 -0.00001 0.00005 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00008 -0.00003 -0.00002 -0.00005 0.00019 -0.00010 -0.00008 0.00005 0.00001 -0.00005 0.00003 0.00007 -0.00005 -0.00001 0.00002 0.00001 -0.00004 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00019 0.00019 0.00023 0.00023 0.00021 0.00021 0.00074 0.00077 0.00071 0.00074 0.00075 0.00078 -0.00027 -0.00033 0.00016 0.00010 -0.00022 -0.00016 -0.00022 -0.00016 0.00011 0.00006 0.00011 0.00006 -0.00008 -0.00011 -0.00011 -0.00014 0.00005 0.00004 0.00008 0.00007 0.00018 0.00014 0.00012 0.00009 -0.00001 0.00001 0.00004 0.00006 0.00007 0.00007 0.00010 0.00010 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00006 -0.00005 -0.00008 0.00000 -0.00003 0.00000 -0.00003 -0.00003 -0.00001 -0.00005 -0.00003 -0.00005 0.00006 0.00006 -0.00003 -0.00003 0.00001 -0.00005 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00004 0.00002 0.00004 -0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00010 0.00008 0.00009 0.00007 0.00013 0.00011 0.00010 0.00008 0.00011 0.00009 0.00009 0.00007 -0.00002 -0.00003 0.00004 0.00002 -0.00004 -0.00002 -0.00002 0.00000 -0.00003 0.00004 -0.00005 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00004 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00010 0.00005 0.00003 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00006 -0.00004 0.00008 -0.00002 -0.00011 -0.00001 -0.00006 0.00004 0.00001 0.00002 0.00003 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00018 0.00012 0.00014 -0.00011 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00005 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00008 0.00000 -0.00003 -0.00009 0.00020 -0.00006 -0.00010 0.00002 0.00002 -0.00004 0.00001 0.00005 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00028 0.00027 0.00032 0.00030 0.00034 0.00033 0.00084 0.00085 0.00082 0.00083 0.00084 0.00085 -0.00028 -0.00036 0.00020 0.00012 -0.00025 -0.00018 -0.00024 -0.00016 0.00008 0.00010 0.00006 0.00008 -0.00007 -0.00012 -0.00008 -0.00012 0.00004 0.00008 0.00005 0.00009 0.00019 0.00014 0.00011 0.00006 0.00009 0.00006 0.00007 0.00004 0.00004 0.00003 0.00009 0.00008 0.00001 0.00003 -0.00004 -0.00002 0.00003 -0.00004 0.00008 0.00001 -0.00014 -0.00006 -0.00011 -0.00004 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00006 -0.00004 3.12429 3.09014 3.57048 3.59229 2.61847 1.92187 1.94779 2.69792 2.65592 2.65241 2.65258 2.70702 2.66347 2.07093 2.67287 2.06943 2.67342 2.06768 2.65516 2.07242 2.68098 2.06656 2.07099 2.67442 2.06918 2.67430 2.06924 2.07011 2.12036 1.88548 1.85994 1.88233 1.85321 1.84485 2.08039 2.06038 2.09523 2.10676 2.01605 2.16023 2.04714 2.07069 2.16456 2.14682 2.12124 2.01512 2.08066 2.07898 2.12347 2.05229 2.09842 2.13213 2.05131 2.10863 2.12307 2.11779 2.06824 2.09696 2.07322 2.10051 2.10945 2.11772 2.07676 2.08854 2.09659 2.08874 2.09783 2.09732 2.08829 2.09755 2.10403 2.08955 2.08954 -0.43482 2.68911 -2.75595 0.36798 1.55075 -1.60850 -2.60199 0.49839 -0.31868 2.78170 1.67798 -1.50483 3.09348 -0.04572 0.27666 -2.86254 0.04556 -3.09829 -3.07686 0.06248 3.10731 -0.04667 -0.05255 3.07666 3.12110 0.00705 0.02315 -3.09090 -3.12202 -0.00032 -0.02462 3.09708 3.11023 -0.01051 -0.02914 3.13330 0.00689 -3.13655 -3.12199 0.01775 -0.00551 -3.13910 3.10797 -0.02562 0.00847 -3.14077 -3.11306 0.02089 -0.01248 -3.13452 3.10793 -0.01411 0.02442 -3.13686 -3.11531 0.00660 -0.00927 -3.13870 3.12427 -0.00516 0.00774 3.13717 -3.12616 0.00327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000009 0.002754 0.000766 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.676035e-08 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 1 1 1 1 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 2 3 5 6 7 26 27 7 8 9 10 11 12 17 14 18 15 19 13 20 13 21 22 16 23 16 24 25 1.6534 1.6352 1.8893 1.901 1.3856 1.017 1.0307 1.4277 1.4055 1.4036 1.4037 1.4325 1.4094 1.0959 1.4144 1.0951 1.4147 1.0942 1.405 1.0967 1.4187 1.0936 1.0959 1.4152 1.095 1.4152 1.095 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 5 7 7 26 1 1 7 1 1 9 4 4 5 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 9 9 16 10 10 16 14 14 15 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 6 5 6 6 26 27 27 7 8 8 9 10 10 5 11 11 12 17 17 14 18 18 15 19 19 13 20 20 13 21 21 12 22 22 16 23 23 16 24 24 15 25 25 121.4857 108.0348 106.5667 107.851 106.1866 105.6906 119.2012 118.0568 120.0467 120.7071 115.5134 123.7711 117.2891 118.6431 124.022 123.0027 121.5378 115.4593 119.2129 119.1167 121.6664 117.5865 120.2331 122.1607 117.5307 120.8163 121.6429 121.3392 118.5019 120.148 118.7875 120.3511 120.8613 121.3366 118.9905 119.6635 120.1257 119.6762 120.1965 120.1677 119.6498 120.1811 120.552 119.7221 119.7223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 6 6 2 2 3 3 5 5 26 26 27 27 1 1 8 8 1 1 7 7 1 1 10 10 1 1 9 9 4 4 5 5 5 5 17 17 6 6 18 18 6 6 19 19 7 7 20 20 8 8 21 21 9 9 23 23 10 10 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 7 8 7 8 7 8 9 10 9 10 9 10 5 11 5 11 4 11 4 11 12 17 12 17 14 18 14 18 15 19 15 19 13 20 13 20 13 21 13 21 16 23 16 23 16 24 16 24 12 22 12 22 11 22 11 22 15 25 15 25 14 25 14 -24.9297 154.0594 -157.9227 21.0664 88.832 -92.1789 -149.1311 28.5072 -18.3063 159.3321 96.0929 -86.2687 177.2596 -2.5989 15.8401 -164.0183 2.6251 -177.5085 -176.2774 3.589 178.0311 -2.6793 -3.0144 176.2751 178.8299 0.4109 1.3306 -177.0883 -178.8811 -0.0231 -1.4135 177.4445 178.1925 -0.6099 -1.676 179.5215 0.3896 -179.7148 -178.8812 1.0144 -0.3183 -179.8587 178.0682 -1.4723 0.485 -179.9545 -178.363 1.1976 -0.7168 -179.5921 178.0662 -0.8091 1.4072 -179.7249 -178.4878 0.38 -0.5316 -179.8341 179.0064 -0.2961 0.4455 179.748 -179.1127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.19889999999992 AuxInfo=1/0/N:16,14,15,13,12,9,10,11,8,6,7,5,4,2,3,1/E:(2,3)(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s1;s4s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.455519 0.000000 1.454952 2.520219 0.000000 3.048947 2.643227 4.364483 0.000000 1.750906 2.614816 2.569263 2.444213 0.000000 1.771058 2.569289 2.614641 3.802283 2.855467 0.000000 2.748536 3.002385 3.831448 1.412384 1.394811 3.667040 0.000000 2.711219 3.851836 2.888436 3.715411 1.394781 3.630847 2.415857 0.000000 2.725589 3.800925 2.947156 5.041903 3.631270 1.382521 4.654265 3.942015 0.000000 2.725702 2.892213 3.843812 3.689368 3.630748 1.382446 3.987790 4.631434 2.416047 0.000000 4.040904 4.380829 4.949874 2.417915 2.415927 4.875544 1.394898 2.789594 5.700207 5.185718 0.000000 4.015678 5.001440 4.261999 4.201937 2.415997 4.848483 2.789720 1.394923 5.135250 5.695667 2.415876 0.000000 4.540314 5.214543 5.122843 3.698234 2.789721 5.366683 2.415997 2.415939 5.903123 5.929651 1.394810 1.394811 0.000000 4.023851 4.926692 4.323904 5.981112 4.845660 2.394354 5.708651 5.139794 1.394924 2.789905 6.680941 6.202039 6.897359 0.000000 4.023826 4.264854 4.978403 4.895248 4.845211 2.394190 5.179610 5.685763 2.789765 1.394856 6.247710 6.673458 6.920067 2.416120 0.000000 4.535569 5.112945 5.171476 5.919790 5.350142 2.764512 5.930468 5.900008 2.415868 2.416034 6.921288 6.895334 7.354731 1.394782 1.394997 0.000000 2.868693 4.194127 2.533895 4.610620 2.170999 3.664621 3.410747 1.086286 3.642518 4.871935 3.875538 2.137042 3.389234 4.863032 5.840948 5.837107 0.000000 2.886725 4.165511 2.595195 5.508414 3.672903 2.162793 4.896986 3.645425 1.085479 3.406574 5.854070 4.855897 5.836951 2.142461 3.875097 3.392372 3.069356 0.000000 2.893446 2.553040 4.202100 3.048641 3.679950 2.166041 3.708486 4.890845 3.408420 1.084831 4.933899 5.874690 5.892608 3.874492 2.137838 3.389348 5.309519 4.318414 0.000000 4.911443 5.021513 5.923142 2.651740 3.406349 5.674896 2.163311 3.876630 6.587275 5.774381 1.087110 3.395664 2.146446 7.485834 6.781486 7.571950 4.962447 6.835263 5.371274 0.000000 4.865619 5.954645 4.872034 5.288001 3.400369 5.623893 3.875804 2.154433 5.692537 6.563482 3.399948 1.086086 2.153818 6.704315 7.458037 7.520277 2.455009 5.256187 6.840755 4.290139 0.000000 5.626261 6.270978 6.172477 4.570027 3.875707 6.406657 3.400186 3.400029 6.890852 6.922581 2.154074 2.153880 1.085986 7.820186 7.848161 8.258834 4.281598 6.803433 6.868388 2.468485 2.480331 0.000000 4.879804 5.888722 4.943227 6.971683 5.629704 3.380884 6.579194 5.705570 2.154248 3.875912 7.465845 6.708816 7.523327 1.086009 3.400208 2.153890 5.274450 2.463687 4.960477 8.310634 7.061968 8.396300 0.000000 4.880069 4.884676 5.938504 5.254152 5.629554 3.380956 5.748776 6.562956 3.875987 2.154401 6.766620 7.470804 7.561049 3.400330 1.086223 2.154192 6.814882 4.961304 2.457294 7.155774 8.298581 8.443359 4.297048 0.000000 5.621672 6.164568 6.224856 6.878276 6.391095 3.850615 6.919782 6.891021 3.400158 3.400204 7.846155 7.820934 8.258589 2.154068 2.154130 1.086103 6.808972 4.286567 4.282406 8.448835 8.397898 9.113435 2.480752 2.480764 0.000000 4.059247 3.543663 5.368008 1.011832 3.349657 4.716788 2.102263 4.515217 5.957396 4.425424 2.605109 4.770198 3.994259 6.806038 5.514981 6.616895 5.480435 6.467976 3.670180 2.402572 5.839667 4.691145 7.805885 5.713870 7.511438 0.000000 2.646302 1.887169 4.016037 1.008443 2.683840 3.321995 2.123573 4.069024 4.663531 3.096231 3.342310 4.818609 4.530515 5.587091 4.364934 5.465040 4.802483 5.211236 2.338047 3.658617 5.891771 5.470052 6.621332 4.713253 6.437781 1.740094 0.000000 0.8334391 0.3485589 0.3412919 -9.94073 -9.93094 -9.92946 -9.92889 -9.92619 -9.92561 -9.92508 -9.92116 -9.91683 -9.91118 -9.90465 -7.91516 -5.93533 -5.93178 -5.93014 -1.07802 -0.95809 -0.85178 -0.81808 -0.78662 -0.74112 -0.71466 -0.70690 -0.68195 -0.63890 -0.59326 -0.57666 -0.57054 -0.54128 -0.52138 -0.48965 -0.47082 -0.46541 -0.44111 -0.43775 -0.42480 -0.41800 -0.40921 -0.40145 -0.39916 -0.38164 -0.36654 -0.35802 -0.34335 -0.34142 -0.32860 -0.32591 -0.28490 -0.27114 -0.26394 -0.25910 -0.25277 -0.25074 -0.24867 -0.23504 -0.18783 -0.07582 -0.05905 -0.05190 -0.02923 0.02464 0.04794 0.05849 0.06309 0.07953 0.09151 0.11082 0.11331 0.12078 0.12508 0.12757 0.12996 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.31230 -18.74102 -18.73782 -14.00426 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3.442814 5.051883 5.957402 5.994729 0.000000 2.922694 4.360779 2.553227 5.689839 3.869635 2.171911 5.106649 3.854669 1.095089 3.457863 6.055693 5.067450 6.033786 2.201987 3.938735 3.457950 3.262886 0.000000 2.966338 2.716446 4.438614 3.140091 3.730618 2.177391 3.726075 4.936358 3.461265 1.094167 4.960566 5.916204 5.902197 3.939158 2.196092 3.454364 5.322794 4.344812 0.000000 5.068443 5.248424 6.237068 2.689392 3.417229 5.804544 2.180374 3.925049 6.765275 5.840963 1.096673 3.452604 2.173620 7.648921 6.851016 7.681243 5.019961 7.039358 5.400445 0.000000 4.974402 6.216715 5.008475 5.366360 3.423786 5.746669 3.981432 2.177175 5.859941 6.653884 3.452540 1.093578 2.190971 6.872046 7.553833 7.645478 2.537411 5.477263 6.888276 4.355009 0.000000 5.761309 6.526036 6.413385 4.617359 3.874504 6.507152 3.456958 3.428405 7.039835 6.962951 2.160505 2.180075 1.095916 7.948845 7.880132 8.326231 4.355923 7.008493 6.874445 2.487047 2.522095 0.000000 5.009292 6.166737 5.024973 7.208888 5.849272 3.407869 6.805878 5.925003 2.175558 3.940426 7.659760 6.908806 7.697101 1.094960 3.449381 2.181903 5.505710 2.539669 5.033957 8.505402 7.268882 8.563743 0.000000 5.028868 5.128243 6.195726 5.417016 5.752228 3.407495 5.833834 6.675510 3.939471 2.175576 6.819973 7.549654 7.589233 3.449328 1.094991 2.181691 6.925473 5.033572 2.530594 7.200093 8.380982 8.449549 4.352758 0.000000 5.770902 6.440475 6.404341 7.087802 6.563154 3.870249 7.076818 7.053966 3.442227 3.442819 7.959535 7.947920 8.342682 2.177209 2.177139 1.095454 6.984682 4.365329 4.360137 8.557585 8.528361 9.177069 2.509105 2.508787 0.000000 4.196040 3.665471 5.683078 1.017003 3.378996 4.895732 2.080694 4.575413 6.178617 4.576143 2.652514 4.849850 4.049047 7.042475 5.700821 6.834496 5.513666 6.665392 3.777863 2.447940 5.926890 4.747512 8.062875 5.893064 7.741278 0.000000 2.729663 1.901658 4.240872 1.030716 2.679113 3.629580 2.079863 4.069413 4.978497 3.481036 3.363929 4.839674 4.539938 5.970022 4.803885 5.894831 4.753169 5.427045 2.704626 3.692715 5.916356 5.487364 7.003198 5.176476 6.892430 1.773806 0.000000 0.7506622 0.3265897 0.3242260 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= 184 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6870 LenP2D= 22486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.94D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1065.42868850443 -1065.60085610477 -0.172167600333 -1065.78082273868 -0.179966633910 -1064.75355096826 1.027271770418 -1065.87418848194 -1.120637513686 -1065.95249942167 -0.078310939728 -1065.96491212896 -0.012412707290 -1065.96593185132 -0.001019722354 -1065.96605858942 -0.000126738104 -1065.96606388768 -0.000005298263 -1065.96602156207 0.000042325611 -1065.96602160675 -0.000000044681 -1065.96602184231 -0.000000235554 -1065.96602193343 -0.000000091118 -1065.96602194939 -0.000000015967 -1065.96602195023 -0.000000000842 -1065.96602195027 -0.000000000037 -1065.96602195030 -0.000000000029 -1065.96602195028 0.000000000023 -1065.96602195 19 1.063655220245e+03 -4.943946048544e+03 1.593509427151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242989. IVT= 129564 IEndB= 129564 NGot= 4160749568 MDV= 3995990420 LenX= 3995990420 LenY= 3995953879 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.15587459e-01 -6.68858856e-02 -2.36710952e+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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000849122 0.038409956 -0.105112341 0.000750945 -0.177814345 0.054401476 0.006908795 0.130261153 0.124895022 -0.013259802 0.013557213 -0.017411827 -0.025028338 0.018175026 -0.023164020 0.015571209 0.006347766 -0.019623916 0.018223047 -0.056117000 0.002260057 0.000330132 0.010998206 0.001607512 0.001790571 0.018768041 0.002023734 0.001381013 -0.017624995 -0.006964035 -0.018955890 0.006884688 -0.011791316 -0.001704129 0.015353299 0.002257313 -0.005222887 -0.006965294 -0.005322152 0.005523879 0.009481469 -0.000801841 0.005082786 -0.007928591 -0.005483389 0.009776843 0.000938788 -0.006860621 0.004777652 0.001218527 0.006225377 -0.004606959 0.002595218 0.006190298 -0.004060189 -0.004497285 0.003860330 -0.000904820 -0.005998302 -0.001717049 -0.001380771 0.005483986 0.000232440 -0.005248686 0.000702640 -0.003785154 0.002464280 0.005576759 -0.000093711 0.001901377 -0.004927946 -0.002746381 0.005259067 0.000680780 -0.003675455 -0.003439582 -0.001523390 -0.002813947 0.003221333 -0.002036369 0.013413595 0.177814345 0.033105610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1066.04488419206 -1066.04490650982 -0.000022317757 -1066.04490608187 0.000000427945 -1066.04490663265 -0.000000550781 -1066.04490664655 -0.000000013898 -1066.04490665524 -0.000000008693 -1066.04490665531 -0.000000000068 -1066.04490665537 -0.000000000054 -1066.04490665540 -0.000000000034 -1066.04490666 9 1.061639183841e+03 -4.849242977616e+03 1.547718066606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242989. IVT= 129564 IEndB= 129564 NGot= 4160749568 MDV= 3995990420 LenX= 3995990420 LenY= 3995953879 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.291208 -18.758935 -18.758205 -14.013951 -9.978762 -9.959730 -9.949688 -9.937255 -9.935727 -9.932754 -9.932365 -9.931790 -9.926443 -9.922372 -9.918702 -9.912010 -7.883039 -5.902967 -5.901063 -5.900006 -0.962336 -0.873698 -0.854742 -0.806468 -0.781141 -0.723329 -0.703184 -0.701247 -0.678728 -0.637615 -0.575563 -0.572507 -0.568247 -0.544377 -0.502472 -0.489964 -0.472949 -0.456517 -0.435191 -0.432746 -0.418947 -0.414350 -0.406723 -0.402133 -0.399633 -0.383400 -0.360608 -0.352837 -0.342408 -0.340063 -0.330225 -0.326796 -0.287726 -0.259744 -0.252664 -0.247577 -0.246255 -0.237326 -0.235813 -0.228635 -0.190947 -0.082747 -0.064525 -0.063624 -0.057299 -0.037698 -0.001526 0.000775 0.006265 0.067051 0.077575 0.093083 0.099326 0.110785 0.115462 0.122030 0.124457 0.131000 0.136456 0.139406 0.162322 0.173554 0.193094 0.195704 0.205799 0.216308 0.227372 0.239450 0.246791 0.249752 0.259324 0.268660 0.274582 0.288007 0.304570 0.310666 0.326570 0.328271 0.329555 0.336558 0.346634 0.350844 0.359232 0.362998 0.366899 0.375600 0.378323 0.382923 0.384675 0.391720 0.398525 0.405233 0.419869 0.425401 0.431710 0.443956 0.451554 0.457811 0.464627 0.485135 0.485981 0.502433 0.529663 0.565376 0.573569 0.591918 0.594380 0.598131 0.600651 0.609551 0.635273 0.642481 0.645735 0.677541 0.684265 0.695756 0.699547 0.739388 0.775100 0.782202 0.799761 0.805946 0.835426 0.870308 0.884878 0.887871 0.900659 0.928241 0.949055 0.959765 0.971331 0.982744 1.004395 1.022744 1.031337 1.056348 1.094682 1.113201 1.126595 1.138949 1.187521 1.201283 1.256350 1.276768 1.311850 1.413327 1.424683 1.459092 1.487079 1.537645 5.074044 5.121793 5.186741 7.463644 22.242309 22.287919 22.512044 22.530189 22.539440 22.563596 22.614913 22.648230 22.651469 22.656045 22.746224 22.764322 31.502284 41.437782 41.457222 191.721630 121.098026 29.118980 29.119317 22.046089 15.957040 15.953535 15.953310 15.954814 15.954821 15.956107 15.956000 15.956278 15.954885 15.956226 15.955148 15.956043 18.406398 17.468390 17.474445 17.476321 2.560125 2.710258 1.961081 1.542208 1.620353 1.946207 1.627286 1.651867 1.723863 2.284557 1.478387 1.491233 1.557996 1.722721 1.199667 1.314155 1.467816 1.635926 1.787054 1.513863 1.515937 1.341570 1.708398 1.193160 1.258201 2.289564 1.093690 1.035784 1.467174 1.446932 1.378873 1.406576 1.227888 1.204617 1.213809 2.116706 1.319032 2.264722 2.284979 2.089559 1.493619 1.994257 2.253453 2.026903 1.572167 1.605546 2.505788 2.688146 2.686199 1.375473 1.749135 1.707344 1.527486 1.476964 1.181421 1.233724 1.228240 1.290925 1.289869 1.373081 1.432696 1.563383 1.171133 1.207253 1.437918 1.011641 1.101208 1.320516 1.305279 1.238388 1.309065 1.294809 1.307273 1.469463 1.456949 1.649677 1.651891 1.498897 1.616825 1.609822 1.981811 1.839627 1.621231 1.853683 1.860303 1.586101 1.548937 1.805854 1.703825 1.829617 2.062418 2.163662 1.979144 2.096905 2.239604 1.955794 1.968980 1.771672 2.125455 2.003911 1.693195 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74102 1.22739 0.97782 1.00503 1.11954 0.67160 1.79818 1.79628 1.79712 0.20936 0.20812 0.20918 0.71267 0.70107 0.69996 0.51115 0.29520 0.46751 1.13282 0.85898 0.97229 1.01601 1.26035 0.82328 1.18934 0.51666 0.28881 0.50176 1.13286 0.85891 0.97886 1.01791 1.25540 0.95588 1.05121 0.50076 0.36908 0.40909 1.15906 0.83132 0.81363 0.77661 1.10723 0.94179 1.10076 0.40566 0.17703 0.38261 1.17436 0.81392 0.73387 0.59292 0.81090 0.92992 0.84844 0.10158 0.08246 0.13042 1.17448 0.81388 0.74943 0.55867 0.79842 0.93806 0.82330 0.07963 -0.02599 0.10998 1.17443 0.81400 0.76861 0.33195 0.86343 0.85188 0.84305 -0.05834 -0.02673 -0.00179 1.17440 0.81406 0.75707 0.53657 0.85958 0.91459 0.83506 0.08560 0.07847 0.16732 1.17440 0.81407 0.75645 0.54542 0.85587 0.91860 0.83703 0.06133 0.12616 0.16806 1.17439 0.81406 0.75694 0.53573 0.86294 0.93452 0.81394 0.08621 0.16660 0.09692 1.17433 0.81415 0.74825 0.52608 0.85328 0.92719 0.84811 0.14255 0.13517 0.19459 1.17436 0.81422 0.75005 0.52249 0.85714 0.92867 0.83384 0.10454 0.13969 0.13499 1.17445 0.81414 0.76001 0.52089 0.86320 0.90715 0.82434 0.17573 -0.02634 0.18074 1.17443 0.81415 0.75812 0.52234 0.85755 0.92726 0.81541 0.09815 0.12209 0.11596 1.17443 0.81415 0.75823 0.52126 0.85351 0.92219 0.82471 0.07777 0.08156 0.18129 1.17444 0.81417 0.75937 0.52897 0.87443 0.89771 0.82422 0.17638 -0.01393 0.18263 0.50714 0.21505 0.50621 0.20876 0.50835 0.22327 0.51361 0.26033 0.51436 0.24776 0.51525 0.25628 0.51409 0.24512 0.51420 0.24629 0.51457 0.24872 0.49564 0.20070 0.46743 0.17028 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 S O O N C C C C C C C C C C C C H H H H H H H H H H H 0.851805 -0.560302 -0.529963 -0.695700 -0.218797 -0.019857 0.439512 -0.222704 -0.257384 -0.242259 -0.363705 -0.259994 -0.194321 -0.205449 -0.209098 -0.218374 0.277814 0.285031 0.268373 0.226058 0.237885 0.228471 0.240786 0.239509 0.236711 0.303657 0.362296 0.00000 7.23294138e-02 -1.42073149e-01 -2.37092921e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1838 -0.3611 -6.0263 6.0399 -83.6021 -88.9332 -115.1536 4.7351 -0.8819 5.1371 12.2942 6.9631 -19.2573 4.7351 -0.8819 5.1371 14.6543 -3.0137 -64.7110 -13.0823 10.1420 -62.4177 -2.9365 -3.0752 -29.7607 -0.1901 -3151.1739 -844.1908 -1036.6858 15.2112 -24.0553 24.8901 42.8324 -15.2752 -1.7034 -605.8134 -646.8771 -348.0338 11.7067 6.6359 -8.7402 0 -1066.0449067 7.139E-9 1.935E-5 9.1404468,5.1769131,-14.3173599,3.5204147,-0.6556404,3.8193216 C01 [X(C12H11N1O2S1)] 0.0723294 -0.1420731 -2.3709292 @ 0.000030170 -0.000121816 -0.000035046 -0.000000553 0.000060824 -0.000027056 0.000006111 0.000052379 0.000042974 0.000009360 -0.000000167 -0.000007002 -0.000014356 -0.000000807 0.000000541 -0.000028930 0.000011014 0.000037596 -0.000005733 -0.000003797 0.000002712 -0.000003494 -0.000002497 0.000001763 0.000011613 -0.000003525 -0.000006940 0.000018703 -0.000006742 -0.000020136 0.000000165 0.000006892 0.000003331 0.000000343 0.000003698 0.000000575 -0.000003025 -0.000000016 0.000006025 0.000000742 -0.000001820 -0.000001351 -0.000009615 -0.000004194 0.000003216 0.000000789 0.000006722 -0.000002558 0.000003734 -0.000001424 0.000004865 -0.000001820 -0.000001499 0.000001330 -0.000003739 0.000000094 -0.000002434 -0.000001347 0.000000950 -0.000000098 0.000002181 0.000001106 0.000005692 -0.000001595 0.000001140 0.000003426 -0.000000681 0.000000468 0.000001375 -0.000001386 0.000001512 -0.000005491 -0.000000533 0.000000923 -0.000002374 -0.000005016 -0.000001705 -0.000003289 -0.000002088 0.000002287 -0.000001648 222.19889999999992 AuxInfo=1/0/N:16,14,15,13,12,9,10,11,8,6,7,5,4,2,3,1/E:(2,3)(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s1;s4s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000077956 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H11NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.19889999999992 0 1 AuxInfo=1/0/N:16,14,15,13,12,9,10,11,8,6,7,5,4,2,3,1/E:(2,3)(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s1;s4s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25263.inp" -scrdir="/scratch/" chk=000077956-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077956 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000146 0.000043 0.088735 0.033324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.812983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1173.8407869480 190 440 190 61 61 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 27 27 27 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 0 222.19889999999992 AuxInfo=1/0/N:16,14,15,13,12,9,10,11,8,6,7,5,4,2,3,1/E:(2,3)(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s1;s4s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.653397 0.000000 1.635166 2.869070 0.000000 3.181599 2.792603 4.676269 0.000000 1.889345 2.870121 2.852623 2.472493 0.000000 1.901020 2.853071 2.832089 3.976095 3.020957 0.000000 2.891833 3.205776 4.147564 1.385630 1.427674 3.818023 0.000000 2.798645 4.087369 3.053296 3.769366 1.405459 3.766690 2.498868 0.000000 2.833844 4.069046 3.050379 5.250295 3.831743 1.403600 4.856765 4.125667 0.000000 2.853474 3.141938 4.096649 3.832751 3.748409 1.403658 4.074769 4.734971 2.478915 0.000000 4.190382 4.623770 5.245715 2.459362 2.418382 5.004353 1.432493 2.828537 5.875813 5.255506 0.000000 4.130953 5.262543 4.443709 4.273126 2.428048 4.972319 2.887980 1.409438 5.303716 5.781592 2.461760 0.000000 4.665634 5.462559 5.359651 3.742805 2.778642 5.470250 2.473833 2.434156 6.054729 5.978693 1.405048 1.418714 0.000000 4.152909 5.204340 4.445507 6.200656 5.043697 2.410263 5.906187 5.328237 1.414415 2.845529 6.843691 6.367016 7.034862 0.000000 4.166118 4.523115 5.213305 5.066999 4.980506 2.409866 5.286624 5.808093 2.844525 1.414724 6.322620 6.765901 6.968900 2.457999 0.000000 4.675489 5.385512 5.351316 6.119904 5.516000 2.774794 6.082160 6.053958 2.452110 2.452825 7.033567 7.017664 7.438432 1.415247 1.415167 0.000000 2.852864 4.339176 2.519810 4.631978 2.162223 3.759131 3.472501 1.095890 3.803196 4.952353 3.923575 2.192995 3.442814 5.051883 5.957402 5.994728 0.000000 2.922693 4.360779 2.553227 5.689839 3.869635 2.171911 5.106649 3.854668 1.095089 3.457864 6.055692 5.067450 6.033785 2.201987 3.938735 3.457950 3.262885 0.000000 2.966338 2.716445 4.438614 3.140091 3.730617 2.177391 3.726076 4.936358 3.461265 1.094166 4.960566 5.916205 5.902197 3.939158 2.196091 3.454363 5.322794 4.344812 0.000000 5.068443 5.248424 6.237069 2.689392 3.417229 5.804544 2.180374 3.925049 6.765275 5.840963 1.096673 3.452604 2.173619 7.648921 6.851016 7.681243 5.019961 7.039357 5.400446 0.000000 4.974402 6.216715 5.008475 5.366360 3.423786 5.746669 3.981431 2.177174 5.859940 6.653884 3.452540 1.093577 2.190971 6.872046 7.553832 7.645477 2.537411 5.477262 6.888276 4.355008 0.000000 5.761309 6.526037 6.413385 4.617360 3.874505 6.507153 3.456959 3.428405 7.039835 6.962952 2.160506 2.180075 1.095917 7.948846 7.880132 8.326231 4.355924 7.008493 6.874446 2.487047 2.522095 0.000000 5.009291 6.166737 5.024973 7.208889 5.849272 3.407869 6.805879 5.925003 2.175558 3.940427 7.659760 6.908806 7.697101 1.094960 3.449382 2.181903 5.505710 2.539669 5.033957 8.505402 7.268882 8.563744 0.000000 5.028867 5.128242 6.195726 5.417016 5.752227 3.407495 5.833834 6.675510 3.939472 2.175576 6.819973 7.549655 7.589232 3.449328 1.094991 2.181691 6.925473 5.033573 2.530594 7.200093 8.380982 8.449550 4.352759 0.000000 5.770902 6.440474 6.404340 7.087802 6.563153 3.870249 7.076818 7.053966 3.442227 3.442819 7.959534 7.947920 8.342681 2.177209 2.177139 1.095454 6.984682 4.365330 4.360137 8.557584 8.528360 9.177069 2.509106 2.508787 0.000000 4.196040 3.665471 5.683078 1.017002 3.378996 4.895732 2.080694 4.575413 6.178618 4.576143 2.652514 4.849851 4.049047 7.042475 5.700821 6.834495 5.513666 6.665392 3.777863 2.447940 5.926890 4.747513 8.062875 5.893063 7.741277 0.000000 2.729663 1.901658 4.240872 1.030716 2.679112 3.629580 2.079863 4.069413 4.978497 3.481035 3.363929 4.839675 4.539938 5.970022 4.803885 5.894831 4.753169 5.427044 2.704626 3.692715 5.916355 5.487364 7.003198 5.176475 6.892429 1.773806 0.000000 C12H11NO2S 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 0 222.19889999999992 AuxInfo=1/0/N:16,14,15,13,12,9,10,11,8,6,7,5,4,2,3,1/E:(2,3)(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s1;s4s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7506621 0.3265897 0.3242260 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= 7503 NPrTT= 38043 LenC2= 6870 LenP2D= 22486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.94D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1065.46877164760 -1065.57021662716 -0.101444979560 -1065.34893394822 0.221282678945 -1065.07589022836 0.273043719861 -1065.07581485025 0.000075378103 -1064.97593489797 0.099879952284 -1065.52188736869 -0.545952470718 -1063.41990574570 2.101981622987 -1065.87506041118 -2.455154665479 -1065.95273722999 -0.077676818808 -1066.03411866599 -0.081381436004 -1066.04131992277 -0.007201256772 -1066.04472190218 -0.003401979409 -1066.04491009091 -0.000188188730 -1066.04491971117 -0.000009620265 -1066.04492125514 -0.000001543973 -1066.04492146784 -0.000000212701 -1066.04492150532 -0.000000037477 -1066.04492150966 -0.000000004343 -1066.04492151005 -0.000000000390 -1066.04492151017 -0.000000000112 -1066.04492151018 -0.000000000011 -1066.04492151 22 1.061639160678e+03 -4.849242889167e+03 1.547718020031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121552. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 5.10D+02 9.55D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 1.93D+02 2.41D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 7.01D-01 1.06D-01. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 2.65D-04 2.09D-03. 64 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 7.14D-08 2.52D-05. 9 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 8.74D-12 4.05D-07. 3 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 3.06D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 400 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.471 -0.812 174.514 -2.562 -4.536 120.940 306.362 1.138 458.366 -10.652 -18.158 243.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1522.500S 2017-06-13T15:48:35.000+02:00 -88.29121 -18.75892 -18.75821 -14.01396 -9.97876 -9.95973 -9.94968 -9.93726 -9.93572 -9.93275 -9.93237 -9.93179 -9.92644 -9.92238 -9.91871 -9.91201 -7.88304 -5.90297 -5.90106 -5.90000 -0.96234 -0.87370 -0.85474 -0.80647 -0.78114 -0.72333 -0.70318 -0.70125 -0.67873 -0.63761 -0.57556 -0.57251 -0.56825 -0.54438 -0.50248 -0.48997 -0.47295 -0.45652 -0.43519 -0.43275 -0.41895 -0.41435 -0.40672 -0.40213 -0.39963 -0.38340 -0.36061 -0.35283 -0.34241 -0.34006 -0.33022 -0.32680 -0.28773 -0.25975 -0.25266 -0.24757 -0.24625 -0.23732 -0.23581 -0.22863 -0.19095 -0.08275 -0.06452 -0.06363 -0.05730 -0.03769 -0.00152 0.00077 0.00626 0.06705 0.07757 0.09308 0.09932 0.11078 0.11547 0.12202 0.12445 0.13100 0.13645 0.13941 0.16232 0.17355 0.19311 0.19572 0.20580 0.21627 0.22737 0.23944 0.24679 0.24975 0.25931 0.26865 0.27457 0.28797 0.30456 0.31068 0.32657 0.32828 0.32953 0.33655 0.34665 0.35084 0.35923 0.36299 0.36691 0.37557 0.37829 0.38292 0.38465 0.39171 0.39853 0.40523 0.41986 0.42538 0.43170 0.44394 0.45156 0.45779 0.46463 0.48514 0.48598 0.50243 0.52969 0.56537 0.57359 0.59192 0.59438 0.59813 0.60065 0.60955 0.63530 0.64248 0.64576 0.67753 0.68426 0.69575 0.69955 0.73939 0.77511 0.78221 0.79977 0.80595 0.83544 0.87033 0.88488 0.88787 0.90066 0.92825 0.94905 0.95974 0.97132 0.98274 1.00441 1.02279 1.03132 1.05635 1.09468 1.11319 1.12659 1.13893 1.18752 1.20126 1.25633 1.27676 1.31184 1.41332 1.42467 1.45907 1.48705 1.53764 5.07405 5.12177 5.18673 7.46365 22.24231 22.28792 22.51204 22.53019 22.53944 22.56359 22.61491 22.64823 22.65147 22.65605 22.74622 22.76432 31.50227 41.43779 41.45723 191.72163 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 S O O N C C C C C C C C C C C C H H H H H H H H H H H 0.851688 -0.560240 -0.530012 -0.695590 -0.218799 -0.019822 0.439342 -0.222676 -0.257283 -0.242399 -0.363620 -0.260028 -0.194286 -0.205507 -0.209113 -0.218357 0.277825 0.285016 0.268449 0.226056 0.237896 0.228471 0.240810 0.239520 0.236698 0.303661 0.362300 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 S O O N C C C C C C C C C C C C 0.851688 -0.560240 -0.530012 -0.029629 -0.218799 -0.019822 0.439342 0.055149 0.027733 0.026050 -0.137564 -0.022132 0.034185 0.035303 0.030407 0.018342 0.00000 -5.09647688e-02 4.73074050e-01 -2.32809245e+00 1.90471365e+02 -8.11704713e-01 1.74513903e+02 -2.56204561e+00 -4.53640740e+00 1.20939901e+02 -8.9495 -0.0011 -0.0008 0.0010 1.3325 7.3892 22.0473 41.9059 44.2311 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6830 41.8338 44.2183 135.9594 146.5916 182.7203 197.7543 241.8891 252.8756 254.1619 274.4201 357.1813 381.8495 401.6297 417.1514 446.9557 455.6676 480.0726 509.4316 536.7446 548.8531 602.9938 642.3523 658.7707 689.2506 705.2026 731.8876 757.4472 760.5449 770.7631 827.7085 846.1071 849.2862 903.6055 930.7275 951.6030 978.2364 978.9071 981.2517 986.6734 1004.2926 1008.8290 1029.9939 1048.7917 1064.5939 1077.4705 1149.1583 1172.7936 1173.3942 1177.8078 1273.7871 1302.2297 1331.7387 1383.7357 1387.3974 1435.4355 1447.3163 1453.5392 1485.5349 1562.3731 1578.0968 1604.4623 1612.9129 1639.0704 3124.2259 3136.5045 3141.6185 3147.3137 3148.4550 3157.1594 3166.9670 3174.2694 3175.8110 3347.5979 3636.9639 3.8266 4.9979 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