Gaussian 09 GINC-KIMIK2075 CBGUSER 000113697 EM64L-G09RevD.01 8-Aug-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 206.2027999999999 0 1 AuxInfo=1/0/N:10,11,14,12,13,8,9,6,7,5,15,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.2/rA:32SNNN2CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s7;s2;s2;s8;s9;s12s13;s1s3s4;s5;s6;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26041.inp" -scrdir="/scratch/" chk=000113697.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000113697 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 5 15 6 10 11 15 30 31 15 32 6 7 16 17 18 8 9 12 19 13 20 21 22 23 24 25 26 14 27 14 28 29 1.8359 1.7572 1.4625 1.4625 1.4625 1.3665 1.0141 1.0142 1.2947 1.0258 1.5396 1.5172 1.0957 1.0976 1.0967 1.3823 1.3822 1.3948 1.086 1.3948 1.0836 1.0939 1.0962 1.0972 1.0957 1.096 1.0959 1.3948 1.0861 1.3949 1.0861 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|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 5 6 6 10 15 15 30 15 1 1 1 6 6 7 2 2 2 5 5 17 5 5 8 7 7 12 7 7 13 2 2 2 21 21 22 2 2 2 24 24 25 8 8 14 9 9 14 12 12 13 1 1 3 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 10 11 11 30 31 31 32 6 7 16 7 16 16 5 17 18 17 18 18 8 9 9 12 19 19 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 14 28 28 13 29 29 3 4 4 100.97 110.4469 110.456 110.456 121.4479 121.2232 117.3284 108.7992 108.606 110.4054 104.1183 115.2413 109.5346 108.353 111.3655 110.0046 107.8263 110.8983 110.9862 105.5586 119.0889 119.0813 121.8298 119.0904 121.4955 119.414 119.0871 123.3477 117.5502 112.199 112.5852 110.217 109.2256 104.7318 107.4877 110.5808 112.2681 110.5994 108.3323 106.4679 108.3833 119.992 120.0092 119.9988 119.9932 120.039 119.9671 120.0075 119.9982 119.9943 113.6493 121.2529 125.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 5 5 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 30 30 31 31 32 32 1 1 1 7 7 7 16 16 16 1 1 6 6 16 16 5 5 9 9 5 5 8 8 7 7 19 19 7 7 20 20 8 8 27 27 9 9 28 28 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 5 5 5 15 15 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 7 16 3 4 5 17 18 5 17 18 21 22 23 21 22 23 24 25 26 24 25 26 1 4 1 4 1 3 2 17 18 2 17 18 2 17 18 8 9 8 9 8 9 12 19 12 19 13 20 13 20 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 -52.7512 179.9977 63.895 120.1579 -60.0024 -59.6475 176.9821 62.3421 177.8619 54.4915 -60.1484 72.0144 -51.6916 -171.6924 -165.4951 70.7989 -49.2019 -176.8524 62.0296 -59.1668 60.6624 -60.4556 178.348 -179.9996 0.1679 -0.2724 179.8951 -179.955 -0.1345 176.6895 -60.4511 56.5479 -58.878 63.9814 -179.0196 63.5769 -173.5636 -56.5647 -86.5376 93.482 149.9764 -30.004 26.8914 -153.0889 -179.9815 0.0244 -0.0016 -179.9958 179.9857 -1.462 0.0059 178.5582 -0.0016 -179.9896 179.9926 0.0047 -0.0068 179.6783 -178.6429 1.0422 0.0006 -179.9221 179.9885 0.0659 0.0037 179.9263 -179.6817 0.241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 192 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 32 32 32 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= 8256 NPrTT= 40835 LenC2= 7640 LenP2D= 24876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.33D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00207 0.00387 0.00546 0.00818 0.00865 0.00948 0.01180 0.01610 0.02122 0.02156 0.02158 0.02159 0.02159 0.02190 0.02238 0.02249 0.02305 0.02510 0.02900 0.03299 0.03938 0.04547 0.05307 0.05591 0.07072 0.07103 0.07477 0.07521 0.08615 0.09571 0.13026 0.14935 0.15781 0.15970 0.15993 0.16000 0.16000 0.16000 0.16003 0.16006 0.16020 0.16023 0.16042 0.16089 0.16431 0.17965 0.18306 0.18954 0.20534 0.21813 0.22011 0.22135 0.23528 0.24207 0.24961 0.25185 0.26130 0.27083 0.29139 0.31208 0.33829 0.33988 0.34027 0.34081 0.34134 0.34159 0.34191 0.34249 0.34638 0.35262 0.35268 0.35279 0.35317 0.35639 0.36631 0.37019 0.37337 0.38785 0.42410 0.43218 0.43536 0.45305 0.45322 0.46352 0.47285 0.48402 0.49837 0.52858 0.73167 RFO step: Lambda=-6.75423243D-08. 1 2 3 0.00209828 0.00000280 0.00000000 0.00000201 0.00000004 0.00000004 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 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 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 3.64996 3.51224 2.79887 2.79226 2.78986 2.62889 1.92404 1.92516 2.46440 1.95740 2.91634 2.86679 2.09345 2.09249 2.11605 2.68444 2.67827 2.66535 2.07326 2.67124 2.06655 2.08394 2.11533 2.08720 2.08774 2.11775 2.08887 2.67483 2.07129 2.67082 2.07148 2.07131 1.72975 1.98076 1.94275 1.95631 2.10067 2.11308 2.06934 2.02793 1.86614 1.90635 1.74165 2.05531 1.92176 1.94447 1.97768 1.88212 1.95263 1.91753 1.86720 1.86352 2.07379 2.13982 2.06957 2.11152 2.07668 2.09493 2.10458 2.08982 2.08830 1.92723 1.97280 1.90531 1.88568 1.87944 1.89079 1.91374 1.97972 1.91709 1.88302 1.88588 1.88179 2.09435 2.09350 2.09533 2.10098 2.08936 2.09282 2.08533 2.09870 2.09915 1.93395 2.09491 2.25425 -1.70478 2.33668 0.29634 3.04702 -0.10650 -1.06025 3.09661 1.05246 2.99653 0.87020 -1.17395 1.07502 -1.03959 3.13803 -2.98883 1.17975 -0.92581 -3.06414 1.11283 -0.99422 0.97946 -1.12675 3.04938 3.07892 -0.04935 -0.04742 3.10749 3.13973 -0.01624 3.12363 -1.05314 0.96344 -1.00747 1.09894 3.11552 1.24746 -2.92931 -0.91273 -1.31368 1.82662 2.83784 -0.30504 0.59358 -2.54930 3.13266 0.00237 -0.00770 -3.13798 -3.13035 0.04519 0.00995 -3.09769 0.00005 -3.14158 3.13022 -0.01141 -0.00462 -3.13840 3.10305 -0.03073 0.00544 -3.14095 -3.13612 0.00068 -0.00318 -3.13998 3.13058 -0.00621 -0.00004 -0.00012 0.00000 -0.00001 -0.00001 0.00005 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00003 0.00001 0.00000 0.00003 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00019 0.00007 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00006 0.00006 -0.00008 0.00008 0.00001 0.00007 -0.00002 0.00004 0.00009 0.00000 0.00005 0.00000 0.00003 0.00001 0.00003 0.00001 0.00002 0.00003 0.00000 0.00001 0.00005 0.00001 0.00002 -0.00012 -0.00007 -0.00008 0.00003 0.00002 0.00017 -0.00018 0.00026 -0.00005 0.00019 -0.00004 0.00007 -0.00033 0.00014 0.00007 -0.00001 -0.00001 0.00015 -0.00014 -0.00006 0.00002 -0.00005 0.00004 -0.00002 0.00006 -0.00004 -0.00001 0.00008 -0.00006 0.00001 0.00003 0.00002 0.00002 -0.00009 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00006 -0.00001 -0.00001 0.00004 -0.00004 -0.00002 0.00004 -0.00002 0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00003 0.00135 0.00117 0.00096 0.00094 0.00110 0.00050 0.00027 0.00036 0.00058 0.00035 0.00044 0.00056 0.00050 0.00047 0.00042 0.00036 0.00033 -0.00001 -0.00005 -0.00006 0.00013 0.00009 0.00007 0.00075 0.00058 0.00030 0.00012 0.00019 0.00038 -0.00011 0.00003 -0.00005 0.00016 0.00031 0.00023 0.00011 0.00025 0.00017 -0.00046 -0.00058 -0.00061 -0.00074 -0.00033 -0.00046 -0.00010 -0.00008 0.00002 0.00004 0.00006 -0.00002 -0.00006 -0.00014 0.00002 0.00000 0.00000 -0.00002 0.00006 0.00004 0.00015 0.00012 -0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00010 -0.00028 -0.00002 -0.00001 0.00000 0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00017 0.00006 -0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00007 -0.00002 0.00001 0.00022 -0.00002 -0.00020 0.00006 0.00005 0.00001 -0.00003 -0.00003 -0.00008 0.00008 0.00009 -0.00005 -0.00004 0.00003 0.00000 -0.00002 0.00002 -0.00008 0.00006 -0.00005 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00010 0.00007 -0.00017 0.00068 0.00072 0.00055 0.00116 0.00094 0.00040 0.00040 0.00032 0.00037 0.00037 0.00028 0.00006 0.00007 0.00005 0.00008 0.00010 0.00007 -0.00004 -0.00004 -0.00001 -0.00010 -0.00011 -0.00007 0.00106 0.00129 0.00087 0.00110 0.00044 0.00019 0.00028 0.00030 0.00034 0.00026 0.00029 0.00032 0.00013 0.00015 0.00019 -0.00001 0.00011 0.00003 0.00015 0.00029 0.00041 0.00011 0.00005 0.00000 -0.00006 -0.00010 -0.00010 0.00002 0.00002 0.00000 0.00003 0.00006 0.00009 -0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00002 -0.00005 -0.00001 0.00004 0.00000 0.00000 -0.00004 -0.00025 -0.00047 0.00005 0.00000 0.00000 0.00008 0.00001 0.00001 0.00000 -0.00007 0.00013 -0.00011 0.00005 0.00001 0.00007 -0.00002 0.00005 0.00007 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00005 0.00000 0.00001 0.00006 -0.00001 -0.00010 0.00003 -0.00003 0.00021 -0.00018 0.00019 -0.00007 0.00021 0.00018 0.00005 -0.00053 0.00020 0.00012 0.00000 -0.00003 0.00012 -0.00022 0.00002 0.00010 -0.00010 -0.00001 0.00001 0.00006 -0.00007 0.00001 0.00000 -0.00001 -0.00003 0.00006 0.00000 0.00002 -0.00007 0.00001 0.00004 0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00003 0.00002 0.00000 -0.00001 0.00011 0.00008 -0.00020 0.00204 0.00188 0.00150 0.00210 0.00204 0.00090 0.00067 0.00067 0.00095 0.00072 0.00072 0.00062 0.00057 0.00052 0.00050 0.00046 0.00041 -0.00004 -0.00009 -0.00007 0.00002 -0.00002 0.00000 0.00181 0.00188 0.00116 0.00123 0.00063 0.00056 0.00017 0.00034 0.00029 0.00043 0.00059 0.00055 0.00023 0.00040 0.00036 -0.00046 -0.00047 -0.00058 -0.00059 -0.00004 -0.00005 0.00001 -0.00002 0.00002 -0.00002 -0.00004 -0.00012 -0.00005 -0.00012 0.00003 0.00003 0.00007 0.00007 0.00003 0.00004 0.00011 0.00012 -0.00005 0.00000 -0.00005 -0.00001 0.00002 -0.00002 0.00001 -0.00004 3.64970 3.51177 2.79892 2.79226 2.78986 2.62897 1.92405 1.92517 2.46439 1.95733 2.91647 2.86669 2.09350 2.09249 2.11612 2.68442 2.67832 2.66542 2.07326 2.67125 2.06655 2.08396 2.11532 2.08722 2.08775 2.11776 2.08888 2.67481 2.07129 2.67087 2.07148 2.07133 1.72980 1.98076 1.94266 1.95634 2.10064 2.11330 2.06916 2.02812 1.86608 1.90655 1.74183 2.05535 1.92123 1.94467 1.97780 1.88212 1.95260 1.91765 1.86698 1.86354 2.07390 2.13972 2.06957 2.11153 2.07673 2.09487 2.10458 2.08982 2.08829 1.92720 1.97286 1.90531 1.88570 1.87938 1.89080 1.91378 1.97972 1.91708 1.88302 1.88584 1.88177 2.09434 2.09352 2.09533 2.10096 2.08940 2.09279 2.08534 2.09870 2.09913 1.93406 2.09499 2.25405 -1.70274 2.33857 0.29784 3.04912 -0.10446 -1.05934 3.09728 1.05313 2.99748 0.87092 -1.17323 1.07563 -1.03902 3.13855 -2.98832 1.18021 -0.92541 -3.06418 1.11274 -0.99428 0.97948 -1.12678 3.04938 3.08073 -0.04748 -0.04626 3.10872 3.14037 -0.01568 3.12380 -1.05281 0.96373 -1.00705 1.09953 3.11607 1.24769 -2.92891 -0.91238 -1.31415 1.82615 2.83726 -0.30563 0.59354 -2.54935 3.13267 0.00235 -0.00768 -3.13800 -3.13039 0.04507 0.00991 -3.09781 0.00008 -3.14155 3.13028 -0.01134 -0.00459 -3.13836 3.10315 -0.03061 0.00539 -3.14096 -3.13617 0.00067 -0.00316 -3.14000 3.13059 -0.00625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000014 0.009919 0.002098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.133521e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 5 15 6 10 11 15 30 31 15 32 6 7 16 17 18 8 9 12 19 13 20 21 22 23 24 25 26 14 27 14 28 29 1.9315 1.8586 1.4811 1.4776 1.4763 1.3911 1.0182 1.0187 1.3041 1.0358 1.5433 1.517 1.1078 1.1073 1.1198 1.4205 1.4173 1.4104 1.0971 1.4136 1.0936 1.1028 1.1194 1.1045 1.1048 1.1207 1.1054 1.4155 1.0961 1.4133 1.0962 1.0961 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 6 10 15 15 30 15 1 1 1 6 6 7 2 2 2 5 5 17 5 5 8 7 7 12 7 7 13 2 2 2 21 21 22 2 2 2 24 24 25 8 8 14 9 9 14 12 12 13 1 1 3 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 10 11 11 30 31 31 32 6 7 16 7 16 16 5 17 18 17 18 18 8 9 9 12 19 19 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 14 28 28 13 29 29 3 4 4 99.1072 113.4894 111.3115 112.0882 120.3594 121.0707 118.5643 116.1919 106.9221 109.2256 99.7894 117.7603 110.1086 111.4099 113.3127 107.8377 111.8776 109.8665 106.9829 106.7719 118.8197 122.6025 118.5777 120.9812 118.9848 120.0309 120.5833 119.7378 119.6505 110.4221 113.0333 109.1662 108.0413 107.6841 108.334 109.6491 113.4294 109.8411 107.8889 108.0529 107.8187 119.9977 119.9485 120.0538 120.3771 119.7116 119.9098 119.4804 120.2467 120.2723 110.8071 120.0296 129.1591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 15 15 15 5 5 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 30 30 31 31 32 32 1 1 1 7 7 7 16 16 16 1 1 6 6 16 16 5 5 9 9 5 5 8 8 7 7 19 19 7 7 20 20 8 8 27 27 9 9 28 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 5 5 5 15 15 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 7 16 3 4 5 17 18 5 17 18 21 22 23 21 22 23 24 25 26 24 25 26 1 4 1 4 1 3 2 17 18 2 17 18 2 17 18 8 9 8 9 8 9 12 19 12 19 13 20 13 20 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 -97.6767 133.8821 16.979 174.5815 -6.1021 -60.7476 177.4227 60.3016 171.6886 49.8588 -67.2623 61.5939 -59.5644 179.7958 -171.2471 67.5946 -53.0452 -175.5622 63.7606 -56.9643 56.1189 -64.5583 174.7168 176.4091 -2.8276 -2.717 178.0463 179.8934 -0.9307 178.9708 -60.3407 55.2008 -57.7239 62.9646 178.5061 71.4742 -167.8373 -52.2958 -75.2685 104.6576 162.5964 -17.4775 34.0098 -146.0642 179.488 0.1359 -0.441 -179.7932 -179.356 2.5893 0.5702 -177.4844 0.0028 -179.9992 179.3482 -0.6538 -0.2648 -179.817 177.7916 -1.7607 0.3116 -179.9632 -179.6864 0.0388 -0.1823 -179.9074 179.3691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.2027999999999 AuxInfo=1/0/N:10,11,14,12,13,8,9,6,7,5,15,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.2/rA:32SNNN2CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s7;s2;s2;s8;s9;s12s13;s1s3s4;s5;s6;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.084080 0.000000 2.623254 4.978364 0.000000 2.669165 4.528848 2.361757 0.000000 1.835880 2.479890 3.758925 3.193327 0.000000 2.746724 1.462482 3.611176 3.481454 1.539604 0.000000 2.759451 3.033344 5.058376 4.629953 1.517178 2.581544 0.000000 3.489087 4.077077 5.992987 5.188454 2.500345 3.795999 1.382293 0.000000 3.560373 3.215722 5.591864 5.636387 2.500192 2.929520 1.382227 2.415910 0.000000 4.544737 1.462473 5.475615 4.370681 2.893182 2.402507 3.545960 4.192619 4.141324 0.000000 5.143599 1.462504 5.441339 5.330357 3.779398 2.402665 4.374758 5.496162 4.269313 2.402659 0.000000 4.691843 5.036142 7.237931 6.571889 3.782116 4.928825 2.393959 1.394817 2.789776 5.232270 6.372241 0.000000 4.745054 4.368161 6.909412 6.930999 3.781997 4.297137 2.393879 2.789684 1.394838 5.191294 5.350159 2.416087 0.000000 5.213769 5.156649 7.635348 7.331299 4.281293 5.130334 2.764115 2.415799 2.415930 5.662292 6.309736 1.394820 1.394932 0.000000 1.757190 4.345979 1.366501 1.294661 2.772354 3.023472 4.146067 4.911281 4.953643 4.601199 5.118771 6.228621 6.262057 6.807421 0.000000 2.356340 2.759938 4.115445 2.859786 1.095694 2.167732 2.132893 2.592698 3.346989 2.577910 4.115541 3.966957 4.496364 4.741678 2.904032 0.000000 2.941718 2.107557 3.602487 4.131075 2.186465 1.097581 2.889066 4.245624 2.772480 3.358770 2.611107 5.219225 4.111056 5.164994 3.369217 3.082290 0.000000 2.907338 2.079321 2.983703 2.809884 2.186898 1.096687 3.520607 4.628003 3.996623 2.640380 2.622314 5.861116 5.376517 6.172192 2.505162 2.496762 1.747322 0.000000 3.524541 4.466416 5.970296 4.796645 2.716832 4.137692 2.158390 1.085999 3.403921 4.267004 5.927217 2.147736 3.875643 3.395988 4.749023 2.393543 4.770570 4.776293 0.000000 3.668202 2.998735 5.253977 5.657840 2.747860 2.634278 2.175171 3.413409 1.083577 4.216873 3.747818 3.872473 2.125523 3.380625 4.853866 3.736198 2.113546 3.658540 4.322465 0.000000 4.360241 2.131758 5.738949 4.395258 2.659174 2.782590 3.066011 3.391083 3.901619 1.093918 3.359776 4.424391 4.826906 5.047201 4.675372 2.107350 3.777281 3.184804 3.340998 4.255636 0.000000 4.529129 2.138190 5.027912 3.727245 3.177381 2.629777 4.184125 4.828141 4.911752 1.096189 2.779193 6.004894 6.072363 6.545160 4.177356 2.700100 3.643046 2.399098 4.725039 4.917782 1.785501 0.000000 5.628381 2.109878 6.497055 5.386411 3.930804 3.356234 4.373537 4.921096 4.811651 1.097158 2.574784 5.790570 5.697895 6.136310 5.672205 3.616496 4.191952 3.594337 5.028107 4.873730 1.735171 1.768674 0.000000 6.101879 2.113327 6.516275 6.238572 4.587121 3.361653 4.983518 5.973632 4.817042 2.667657 1.095716 6.716086 5.711836 6.601164 6.131264 4.812090 3.615170 3.638428 6.416972 4.384315 3.598924 3.183808 2.366930 0.000000 5.288154 2.134244 5.099373 4.977729 4.143789 2.703655 5.034761 6.147295 5.099974 2.691242 1.096015 7.158354 6.281888 7.216473 4.889696 4.356956 2.994640 2.451961 6.439416 4.561958 3.747579 2.619035 2.910498 1.776876 0.000000 5.252205 2.113662 5.470772 5.800536 4.078213 2.656074 4.533854 5.780690 4.126638 3.362373 1.095853 6.554306 5.154684 6.287706 5.353885 4.656444 2.387292 2.991136 6.355541 3.373417 4.209165 3.772753 3.597637 1.755635 1.777558 0.000000 5.464273 5.951623 8.051058 7.200459 4.652950 5.883913 3.380586 2.154192 3.875899 5.963979 7.316338 1.086123 3.400319 2.154083 6.968245 4.659672 6.250046 6.761572 2.471389 4.958520 5.047855 6.701940 6.463963 7.605519 8.079396 7.567338 0.000000 5.544141 4.926870 7.519279 7.776183 4.653081 4.926087 3.380663 3.875755 2.154492 5.902658 5.679088 3.400042 1.086080 2.153812 7.020691 5.448748 4.547508 6.003778 4.961708 2.439847 5.668496 6.811523 6.319170 5.974017 6.660270 5.305168 4.296871 0.000000 6.248981 6.132757 8.679170 8.403801 5.367379 6.182788 3.850201 3.400039 3.400130 6.626275 7.219722 2.154047 2.154107 1.086087 7.872305 5.806314 6.169395 7.237250 4.291348 4.270999 5.998185 7.548591 7.008943 7.424927 8.171172 7.153983 2.480875 2.480384 0.000000 3.589848 5.527009 1.014130 2.647113 4.591979 4.272749 5.965388 6.896586 6.504894 5.929364 5.811580 8.175033 7.847371 8.592967 2.083698 4.832090 4.305303 3.456882 6.815992 6.116268 6.293845 5.331343 6.892763 6.864338 5.289881 5.880210 8.976997 8.440222 9.646051 0.000000 2.701120 5.199381 1.014198 3.265486 3.952928 3.782334 5.053922 6.070368 5.374077 5.922478 5.614750 7.204493 6.628347 7.446236 2.081526 4.535679 3.484673 3.370426 6.198404 4.937576 6.187005 5.626235 6.936943 6.708932 5.394514 5.450544 8.067099 7.133299 8.448163 1.732463 0.000000 3.543016 5.085143 2.415405 1.025813 4.089842 4.098879 5.569526 6.190699 6.498866 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6.554501 6.429744 7.949564 8.741339 7.532624 8.079437 7.854706 9.371104 9.509409 0.000000 2.718989 6.532395 1.018749 3.325292 4.488103 5.118376 5.470589 5.753559 6.490900 6.900917 7.392132 6.937432 7.560411 7.761617 2.106179 4.501585 5.270454 4.667166 5.285820 6.666890 6.649550 6.660632 8.005084 8.425436 7.263668 7.453929 7.396639 8.416043 8.731036 1.751115 0.000000 3.699735 5.414846 2.644028 1.035811 3.945395 4.585111 5.135264 5.234750 6.449719 4.957872 6.469813 6.583237 7.587336 7.651481 1.991487 3.100413 5.427646 4.011039 4.463001 6.731287 4.537476 4.442136 5.946077 7.236462 6.261018 7.061791 6.945088 8.576877 8.675053 2.537133 3.648019 0.000000 0.5741813 0.3986717 0.2770834 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= 187 187 188 188 188 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 40835 LenC2= 7579 LenP2D= 24467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.00D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -990.419766649834 -990.422145051213 -0.002378401379 -990.648340888324 -0.226195837111 -990.569612136480 0.078728751844 -990.738885704184 -0.169273567704 -990.744016349475 -0.005130645291 -990.744321097023 -0.000304747548 -990.744412936404 -0.000091839382 -990.744418342773 -0.000005406368 -990.744464765368 -0.000046422595 -990.744464879536 -0.000000114168 -990.744464986004 -0.000000106469 -990.744465088837 -0.000000102832 -990.744465105932 -0.000000017095 -990.744465106268 -0.000000000336 -990.744465106263 0.000000000005 -990.744465106290 -0.000000000027 -990.744465106300 -0.000000000010 -990.744465106 18 9.877307136332e+02 -4.567292848141e+03 1.467763443686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.80775740e-01 7.32089035e-01 1.02668665e+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 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029148405 -0.037764738 0.023741358 -0.009061473 0.004958903 0.000441486 0.009983943 -0.002583336 0.026100881 -0.003755869 0.002122573 -0.020003391 -0.000463079 0.020565684 -0.011631239 -0.008710995 -0.000747416 -0.000550669 0.043798546 0.004407182 0.001941318 -0.009907427 -0.007568393 -0.013562689 -0.014428991 0.003689848 0.018630178 -0.011150733 0.009229515 -0.007919773 -0.009442844 0.003675377 0.004983501 -0.007438580 -0.005933237 -0.009618627 -0.005157581 0.003518045 0.009465319 -0.013403971 -0.001029554 0.001194190 0.016518681 0.004353270 -0.008605549 0.002795641 0.001152556 -0.003734028 -0.004113275 -0.000806975 0.005444635 0.014247786 -0.007780517 -0.003566101 0.005453296 -0.001832941 -0.004451906 0.007298960 0.003459947 0.001026520 -0.002063015 -0.006366358 -0.001252999 0.013298238 -0.003320425 -0.004811260 -0.000988420 0.006190070 0.001043174 -0.002181257 0.004291924 -0.003612573 0.015596581 0.002646095 -0.000873603 -0.000421942 -0.002270201 0.006247536 -0.003825700 -0.002925236 -0.004674939 -0.003313047 0.002504805 0.005382795 -0.006870536 -0.000538216 0.000547402 0.005167251 -0.001294517 -0.001849692 -0.002941434 0.000010345 0.003434777 0.014629651 0.005985921 -0.008906035 0.043798546 0.010464581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -990.772009196395 -990.772095809463 -0.000086613068 -990.772095689800 0.000000119663 -990.772216589677 -0.000120899877 -990.772215714861 0.000000874816 -990.772216961077 -0.000001246216 -990.772216939803 0.000000021274 -990.772216977996 -0.000000038193 -990.772216978547 -0.000000000551 -990.772216978665 -0.000000000118 -990.772216978677 -0.000000000012 -990.772216979 11 9.866017958671e+02 -4.511622389244e+03 1.440898803919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.080485 -14.027240 -13.981756 -13.973931 -9.999590 -9.925069 -9.914580 -9.904802 -9.904616 -9.898322 -9.894900 -9.894205 -9.893563 -9.891755 -9.891027 -7.681750 -5.705028 -5.699994 -5.691201 -0.875945 -0.829338 -0.788469 -0.767279 -0.721359 -0.663129 -0.661354 -0.639110 -0.627710 -0.579840 -0.535377 -0.533712 -0.523437 -0.497302 -0.487639 -0.474279 -0.448871 -0.419579 -0.410545 -0.403601 -0.394123 -0.377869 -0.371105 -0.359552 -0.356370 -0.345177 -0.336240 -0.329560 -0.316561 -0.312942 -0.312559 -0.304716 -0.289141 -0.283753 -0.275228 -0.219848 -0.217995 -0.213356 -0.207721 -0.190382 -0.152136 -0.040568 -0.024073 -0.005455 0.003843 0.026422 0.062482 0.082442 0.103604 0.108284 0.109471 0.113546 0.116799 0.121597 0.133234 0.140038 0.145806 0.145936 0.153371 0.165989 0.169212 0.175821 0.187741 0.190159 0.199484 0.213620 0.215640 0.218288 0.226340 0.227866 0.252782 0.255623 0.263158 0.279325 0.281757 0.293267 0.299939 0.313591 0.316993 0.328610 0.341017 0.343677 0.346550 0.357331 0.363192 0.369904 0.371796 0.378448 0.387430 0.390637 0.396391 0.409700 0.412431 0.420304 0.422821 0.435782 0.439821 0.445212 0.455836 0.462923 0.484558 0.492185 0.508357 0.516913 0.525617 0.541184 0.554654 0.559692 0.586628 0.614753 0.630163 0.638026 0.643921 0.659826 0.689249 0.693341 0.712897 0.721536 0.749223 0.770212 0.797317 0.829377 0.854143 0.872663 0.886427 0.921862 0.926875 0.931526 0.944790 0.956508 0.970723 0.990623 0.996760 1.012077 1.024850 1.049985 1.075341 1.083443 1.088616 1.113737 1.138879 1.149026 1.172482 1.188912 1.226054 1.245719 1.291402 1.311704 1.339057 1.376237 1.393733 1.438531 1.508044 1.569870 5.156732 5.180478 5.261406 7.472826 22.338060 22.387448 22.533325 22.554114 22.569821 22.603761 22.624073 22.648078 22.700423 22.724300 22.792657 31.432293 31.521277 31.535727 191.722149 121.095997 22.046925 22.049963 22.048115 15.960734 15.956398 15.957883 15.955245 15.957766 15.957689 15.956102 15.955902 15.955831 15.954675 15.954523 18.392377 17.452282 17.460328 17.472343 1.901176 1.735902 2.038392 1.506343 1.660379 1.836853 1.627834 1.659402 1.418799 1.553440 1.735142 1.442048 1.590990 1.412590 1.425367 1.538720 1.042657 1.201704 1.160023 1.275255 1.193522 1.273376 1.364014 1.205255 1.343901 1.301783 1.072703 1.235221 1.207515 1.132643 1.382371 1.316981 1.472261 1.443411 1.537849 1.663648 1.692590 1.199520 1.517884 1.775869 1.664486 1.637018 1.390960 1.934219 1.876945 1.961427 1.567091 1.162692 1.461055 1.388287 1.261431 1.424063 1.357325 1.348033 1.333694 1.108892 1.325372 1.230830 1.270252 1.148704 1.092556 1.367655 1.158996 1.115961 1.384308 1.567188 1.527306 1.138053 1.384229 1.456794 1.258930 1.383650 1.357451 1.436222 1.300682 1.243943 1.352123 1.336740 1.279718 1.407217 1.544239 1.263759 1.378150 1.793322 1.811683 1.727100 1.802296 1.843910 2.103371 2.135665 1.647047 1.739555 1.992470 1.889796 1.862305 1.960519 2.223725 1.838210 2.626202 2.013092 2.181437 2.050443 2.167905 2.038449 2.332524 2.791152 2.013712 2.297364 2.407473 2.226332 1.915200 3.294136 2.222289 2.087476 2.118798 2.434507 2.705608 2.497935 2.495461 2.727996 2.808774 2.577505 2.749573 2.865286 2.941527 2.951590 3.055260 3.016547 3.045168 2.916870 2.907148 2.781632 2.852325 2.755728 2.766043 2.694038 3.004326 2.714185 2.800217 2.567036 2.634931 2.628528 2.679795 2.589465 2.808725 2.905845 2.682907 3.002160 3.136267 2.879154 3.252992 3.771810 3.007021 3.584136 13.882605 13.841356 13.884282 29.753325 57.407993 57.399299 57.390781 57.407890 57.406152 57.398176 57.404880 57.396764 57.397383 57.386015 57.380320 80.072909 80.068850 80.072272 495.265174 9.866017958671D+02 PT2843.200S Tue Aug 8 16:19:40 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.262917 -0.038424 -0.571245 -0.254742 -0.735557 -0.364964 0.600613 -0.429605 -0.340549 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6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74107 1.22731 0.97836 1.00737 1.07849 0.86374 1.79507 1.80137 1.79835 0.21145 0.21086 0.21139 0.65554 0.73150 0.69217 0.51191 0.70815 0.63702 1.15939 0.83095 0.83212 0.72948 1.22298 0.89310 0.89502 0.40910 0.06896 0.03261 1.15909 0.83138 0.81959 0.71106 1.03332 1.10539 1.00746 0.28891 0.39735 0.25382 1.15970 0.83057 0.87345 0.75695 1.01491 1.00950 0.92648 0.26260 0.37718 0.13384 1.17441 0.81385 0.70908 0.87461 0.87198 0.81031 0.90431 0.09119 0.14760 0.26893 1.17437 0.81412 0.73102 0.62124 0.91139 0.81247 0.89696 0.24518 -0.01699 0.15440 1.17440 0.81394 0.75396 0.40338 0.88696 0.86360 0.83094 -0.21170 -0.05323 -0.00626 1.17439 0.81403 0.75259 0.55904 0.92706 0.85504 0.82824 0.09403 0.17004 0.21539 1.17439 0.81399 0.75380 0.56117 0.91533 0.87103 0.82338 0.01948 0.19834 0.23511 1.17429 0.81435 0.73341 0.69458 0.92576 0.95245 0.79908 0.21016 0.22519 0.09262 1.17431 0.81432 0.73488 0.68119 0.92739 0.83093 0.91325 0.21521 0.12446 0.19757 1.17441 0.81415 0.75425 0.52206 0.91370 0.86096 0.83138 -0.00798 0.18536 0.18662 1.17441 0.81413 0.75419 0.52431 0.92169 0.85506 0.82916 0.06737 0.12527 0.17674 1.17442 0.81417 0.75526 0.53200 0.93158 0.84769 0.82157 0.14041 0.09804 0.12857 1.17454 0.81447 0.77608 0.36697 0.82317 0.79800 0.88228 0.16147 0.17622 0.08448 0.49773 0.13521 0.51497 0.26694 0.50893 0.27219 0.51559 0.23895 0.51720 0.23452 0.51445 0.24130 0.50834 0.29911 0.51334 0.27349 0.51320 0.26345 0.50871 0.30248 0.51389 0.26567 0.51662 0.26214 0.51667 0.26292 0.51639 0.25918 0.49188 0.19008 0.48929 0.18159 0.50035 0.26957 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 S N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.138886 -0.073697 -0.607363 -0.345162 -0.666255 -0.344155 0.544008 -0.389847 -0.366036 -0.621873 -0.613509 -0.234908 -0.242321 -0.243714 -0.057686 0.367061 0.218087 0.218880 0.245461 0.248278 0.244249 0.192546 0.213166 0.223352 0.188809 0.220437 0.221240 0.220407 0.224431 0.318038 0.329117 0.230072 0.00000 1.32832983e+00 -4.06837112e-01 8.07458793e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3763 -1.0341 0.2052 3.5370 -77.2592 -87.3293 -96.9941 -10.8064 -0.3611 2.6368 9.9350 -0.1351 -9.7999 -10.8064 -0.3611 2.6368 10.2567 -9.1027 -41.0704 24.0575 -76.5989 -13.3363 -10.9114 -2.4221 -12.7020 -15.2759 -2369.8076 -2017.5591 -574.3758 -187.3439 -78.2469 -8.3630 -2.9663 -19.8776 19.0551 -645.8847 -557.7257 -409.6075 22.0006 37.5239 -5.4889 0 -990.772217 9.157E-9 2.962E-5 7.3864393,-0.1004265,-7.2860129,-8.0342616,-0.2684946,1.9603805 C01 [X(C11H17N3S1)] 1.3283298 -0.4068371 0.0807459 @ 0.000083657 0.000019628 -0.000085299 0.000024999 0.000004622 -0.000002251 0.000018289 -0.000020734 0.000014053 0.000047862 -0.000027236 -0.000002374 -0.000051146 -0.000108800 0.000030759 -0.000034892 0.000045085 0.000000855 0.000060111 -0.000003896 -0.000029379 0.000008769 0.000013180 0.000012302 -0.000042021 0.000005972 0.000005187 -0.000005429 0.000003910 0.000009216 -0.000008498 -0.000009426 -0.000010888 -0.000024103 -0.000003771 -0.000000491 0.000017211 0.000018583 0.000011850 0.000007554 -0.000019101 -0.000023065 -0.000148095 0.000073583 0.000082401 0.000017519 0.000016892 -0.000002767 -0.000000032 0.000004591 -0.000001368 0.000024392 -0.000006988 -0.000002387 0.000001821 -0.000003595 -0.000003379 0.000003326 0.000000037 -0.000000656 -0.000000174 -0.000006946 -0.000000069 0.000004896 -0.000000911 -0.000004367 0.000001510 -0.000002015 -0.000005930 -0.000001580 0.000005278 -0.000007282 0.000003170 0.000003692 -0.000001355 -0.000003517 0.000002082 -0.000003899 0.000003928 -0.000004261 0.000000663 -0.000005401 -0.000000662 -0.000009817 -0.000003288 -0.000000561 -0.000003950 0.000005726 0.000001934 0.000012100 0.000009387 -0.000008564 0.000009114 -0.000015952 0.000008400 0.000012472 206.2027999999999 AuxInfo=1/0/N:10,11,14,12,13,8,9,6,7,5,15,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.2/rA:32SNNN2CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s7;s2;s2;s8;s9;s12s13;s1s3s4;s5;s6;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000113697 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H17N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.2027999999999 0 1 AuxInfo=1/0/N:10,11,14,12,13,8,9,6,7,5,15,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.2/rA:32SNNN2CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s7;s2;s2;s8;s9;s12s13;s1s3s4;s5;s6;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26794.inp" -scrdir="/scratch/" chk=000113697-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 000113697 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000338 0.000063 0.086931 0.024494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.303424e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1093.3496253096 192 440 192 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 206.2027999999999 AuxInfo=1/0/N:10,11,14,12,13,8,9,6,7,5,15,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.2/rA:32SNNN2CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s7;s2;s2;s8;s9;s12s13;s1s3s4;s5;s6;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.187518 0.000000 2.688231 6.156781 0.000000 2.753367 4.589768 2.434587 0.000000 1.931473 2.526748 4.163374 2.926601 0.000000 2.801335 1.481097 4.838360 3.666403 1.543263 0.000000 2.821651 3.121702 5.260608 4.137015 1.517042 2.619926 0.000000 3.431327 4.329183 5.487381 4.342400 2.529238 3.897156 1.420545 0.000000 3.789551 3.219648 6.411756 5.435967 2.574304 3.029354 1.417277 2.439828 0.000000 4.772020 1.477600 6.324464 4.309896 3.025664 2.474168 3.676673 4.535627 4.116435 0.000000 5.225428 1.476329 7.088513 5.715809 3.829671 2.441838 4.439333 5.727408 4.239281 2.450189 0.000000 4.669863 5.318020 6.754999 5.724297 3.837363 5.068515 2.463742 1.410443 2.824772 5.564504 6.637229 0.000000 4.938233 4.460946 7.526078 6.594135 3.866498 4.435248 2.458749 2.816194 1.413558 5.229339 5.404754 2.443371 0.000000 5.307844 5.377947 7.680755 6.722067 4.365778 5.290895 2.849369 2.447278 2.452799 5.867918 6.505277 1.415461 1.413335 0.000000 1.858597 4.896137 1.391146 1.304102 2.884680 3.664213 4.060888 4.357274 5.276621 4.994477 5.948656 5.705802 6.436184 6.623271 0.000000 2.384416 2.886965 3.945314 2.150955 1.107806 2.187338 2.180735 2.697585 3.426681 2.820606 4.260608 4.082479 4.597607 4.865407 2.560252 0.000000 2.958655 2.103450 5.200329 4.484941 2.183852 1.107297 2.917608 4.302073 2.920189 3.406736 2.586154 5.328542 4.288859 5.327629 4.201043 3.094621 0.000000 2.867030 2.164141 4.313161 3.220660 2.155235 1.119765 3.530431 4.670941 4.112538 2.776243 2.792023 5.949556 5.522030 6.309863 3.248489 2.436035 1.787614 0.000000 3.331936 4.752020 4.898923 3.678179 2.708795 4.208269 2.175330 1.097121 3.431709 4.716289 6.203886 2.177590 3.913288 3.442010 3.806510 2.481905 4.775656 4.764255 0.000000 3.994567 2.760548 6.628253 5.717248 2.796916 2.662110 2.177652 3.433696 1.093572 3.954567 3.470443 3.917840 2.173364 3.439591 5.521859 3.759687 2.276934 3.753119 4.338138 0.000000 4.492673 2.129918 6.026111 3.874838 2.693477 2.755619 3.153182 3.727228 3.844246 1.102772 3.402717 4.756450 4.849854 5.245747 4.645749 2.249100 3.757396 3.163395 3.802258 3.983741 0.000000 4.895256 2.175001 6.004628 3.963008 3.432504 2.787157 4.411130 5.235051 5.012983 1.119384 2.821839 6.391445 6.212320 6.822371 4.759546 3.037940 3.774403 2.620953 5.229934 4.814624 1.798260 0.000000 5.830419 2.115379 7.423912 5.356477 4.019949 3.416935 4.426051 5.222228 4.641534 1.104499 2.642267 6.071428 5.580696 6.235295 6.090357 3.848042 4.210930 3.777960 5.485414 4.433071 1.782137 1.802983 0.000000 6.193673 2.120610 8.074788 6.521896 4.633798 3.397441 5.042789 6.239485 4.721484 2.673090 1.104783 7.016658 5.708392 6.791244 6.880123 4.972886 3.595507 3.804432 6.760615 3.993607 3.645742 3.155952 2.385256 0.000000 5.424463 2.179709 6.924889 5.625505 4.260192 2.785550 5.156518 6.425204 5.148153 2.803672 1.120665 7.462825 6.396197 7.455637 5.886529 4.556403 3.000850 2.672044 6.760624 4.403390 3.837244 2.717501 3.079828 1.799180 0.000000 5.251078 2.123487 7.299141 6.234905 4.069175 2.670555 4.532798 5.910627 4.071900 3.403688 1.105381 6.727970 5.185484 6.425581 6.249320 4.736188 2.330662 3.140429 6.507116 3.113337 4.229867 3.837117 3.640599 1.788660 1.798859 0.000000 5.382157 6.284302 7.185276 6.184615 4.704699 6.029958 3.453769 2.175842 3.920835 6.375412 7.644097 1.096080 3.438532 2.181491 6.215399 4.778129 6.354328 6.842561 2.506726 5.013841 5.469216 7.154006 6.859086 7.996560 8.442021 7.789024 0.000000 5.795263 4.957402 8.441611 7.571485 4.747998 5.065814 3.448165 3.912345 2.176175 5.847470 5.658872 3.437975 1.096178 2.178110 7.378117 5.548852 4.754501 6.173244 5.009443 2.498032 5.611653 6.866533 6.070140 5.857550 6.705735 5.289454 4.346494 0.000000 6.346044 6.373416 8.681664 7.766375 5.461817 6.359449 3.945460 3.441736 3.446491 6.841310 7.438646 2.183571 2.181929 1.096093 7.663428 5.939480 6.351764 7.393042 4.349311 4.344526 6.213480 7.828863 7.115084 7.641816 8.429585 7.319868 2.516522 2.512490 0.000000 3.663499 6.866485 1.018159 2.732873 4.980458 5.627693 6.107889 6.238627 7.318228 6.870081 7.784221 7.508112 8.427950 8.517187 2.098500 4.596434 6.077668 5.003673 5.534846 7.553122 6.554501 6.429744 7.949564 8.741339 7.532624 8.079438 7.854706 9.371104 9.509410 0.000000 2.718990 6.532395 1.018750 3.325292 4.488103 5.118377 5.470590 5.753559 6.490900 6.900917 7.392132 6.937433 7.560411 7.761618 2.106180 4.501585 5.270455 4.667166 5.285821 6.666891 6.649551 6.660632 8.005084 8.425436 7.263668 7.453929 7.396639 8.416043 8.731036 1.751116 0.000000 3.699735 5.414845 2.644027 1.035810 3.945394 4.585110 5.135264 5.234749 6.449718 4.957871 6.469812 6.583237 7.587336 7.651480 1.991486 3.100412 5.427646 4.011039 4.463000 6.731286 4.537475 4.442136 5.946076 7.236461 6.261018 7.061791 6.945088 8.576877 8.675052 2.537133 3.648020 0.000000 C11H17N3S 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 0 206.2027999999999 AuxInfo=1/0/N:10,11,14,12,13,8,9,6,7,5,15,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.2/rA:32SNNN2CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s7;s2;s2;s8;s9;s12s13;s1s3s4;s5;s6;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5741814 0.3986718 0.2770834 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= 8256 NPrTT= 40835 LenC2= 7579 LenP2D= 24467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.00D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -990.452269810877 -990.334942203092 0.117327607784 -990.652285368242 -0.317343165149 -990.632176834742 0.020108533499 -990.747768601269 -0.115591766526 -990.771420376874 -0.023651775605 -990.772036012342 -0.000615635469 -990.772166104727 -0.000130092385 -990.772172915831 -0.000006811104 -990.772238497257 -0.000065581425 -990.772238437081 0.000000060176 -990.772238738364 -0.000000301283 -990.772238821534 -0.000000083170 -990.772238855116 -0.000000033582 -990.772238856531 -0.000000001416 -990.772238856633 -0.000000000102 -990.772238856644 -0.000000000011 -990.772238857 17 9.866016657440e+02 -4.511622028016e+03 1.440898498105e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256513. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.00D-15 1.01D-09 XBig12= 3.27D+02 7.78D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 6.54D+01 1.38D+00. 96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 2.65D-01 5.51D-02. 96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 7.21D-05 7.37D-04. 60 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 1.11D-08 1.03D-05. 5 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 7.99D-13 1.20D-07. 3 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 3.47D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 452 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.291 -2.649 148.552 -10.045 -7.148 127.618 342.669 -2.300 243.700 -25.851 -14.066 260.464 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1744.600S Tue Aug 8 16:27:03 2017 -88.08050 -14.02724 -13.98177 -13.97393 -9.99960 -9.92507 -9.91458 -9.90481 -9.90462 -9.89832 -9.89490 -9.89421 -9.89357 -9.89175 -9.89104 -7.68176 -5.70504 -5.70000 -5.69121 -0.87595 -0.82934 -0.78847 -0.76728 -0.72136 -0.66313 -0.66136 -0.63911 -0.62771 -0.57984 -0.53538 -0.53371 -0.52344 -0.49730 -0.48764 -0.47428 -0.44887 -0.41958 -0.41055 -0.40360 -0.39412 -0.37787 -0.37111 -0.35955 -0.35637 -0.34518 -0.33624 -0.32956 -0.31656 -0.31294 -0.31256 -0.30472 -0.28914 -0.28376 -0.27523 -0.21985 -0.21800 -0.21336 -0.20772 -0.19039 -0.15214 -0.04057 -0.02407 -0.00546 0.00384 0.02642 0.06248 0.08244 0.10360 0.10828 0.10947 0.11355 0.11680 0.12160 0.13323 0.14003 0.14580 0.14593 0.15337 0.16598 0.16921 0.17582 0.18772 0.19016 0.19948 0.21361 0.21564 0.21826 0.22633 0.22786 0.25276 0.25562 0.26315 0.27933 0.28175 0.29326 0.29992 0.31359 0.31699 0.32859 0.34102 0.34367 0.34651 0.35734 0.36319 0.36990 0.37181 0.37845 0.38742 0.39064 0.39639 0.40966 0.41242 0.42029 0.42281 0.43578 0.43982 0.44520 0.45583 0.46292 0.48455 0.49215 0.50835 0.51692 0.52561 0.54118 0.55466 0.55967 0.58661 0.61474 0.63017 0.63803 0.64390 0.65984 0.68923 0.69332 0.71290 0.72152 0.74919 0.77021 0.79731 0.82938 0.85415 0.87267 0.88642 0.92187 0.92686 0.93152 0.94479 0.95650 0.97071 0.99061 0.99676 1.01207 1.02485 1.04998 1.07534 1.08344 1.08860 1.11373 1.13888 1.14902 1.17248 1.18890 1.22605 1.24572 1.29140 1.31170 1.33903 1.37623 1.39373 1.43853 1.50804 1.56986 5.15670 5.18047 5.26140 7.47282 22.33806 22.38744 22.53333 22.55411 22.56982 22.60376 22.62407 22.64808 22.70042 22.72430 22.79265 31.43229 31.52128 31.53572 191.72214 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 S N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.138963 -0.073685 -0.607340 -0.345124 -0.666403 -0.344129 0.543976 -0.389726 -0.366069 -0.621772 -0.613616 -0.234887 -0.242340 -0.243685 -0.057761 0.367054 0.218103 0.218897 0.245429 0.248263 0.244225 0.192522 0.213144 0.223379 0.188833 0.220455 0.221230 0.220415 0.224429 0.318033 0.329119 0.230071 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 S N N N C C C C C C C C C C C 0.138963 -0.073685 0.039812 -0.115052 -0.299350 0.092871 0.543976 -0.144297 -0.117805 0.028118 0.019050 -0.013658 -0.021925 -0.019256 -0.057761 0.00000 -1.39016922e+00 -8.51143900e-03 -6.38873527e-02 2.03291020e+02 -2.64914557e+00 1.48552018e+02 -1.00447173e+01 -7.14820951e+00 1.27618316e+02 -5.0563 -0.0019 -0.0018 0.0002 5.9049 6.1510 16.8805 30.7914 33.7317 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4283 30.4641 33.6651 35.6378 68.2128 73.6381 144.3861 167.7654 193.7616 230.6058 231.2796 250.7938 261.1785 303.3040 340.2013 358.1442 385.7205 401.5837 409.5327 448.5991 458.1814 485.9738 503.7277 556.0076 578.4766 592.4486 617.3354 687.4980 699.6905 716.7796 768.9718 785.8579 823.8003 847.6828 921.5365 972.6019 977.1700 986.1914 991.5673 992.5670 1017.0831 1030.1351 1036.7651 1043.7202 1068.6129 1087.3105 1099.7797 1135.1412 1170.7720 1174.2819 1192.3488 1221.7530 1232.8695 1263.5909 1278.5814 1285.1376 1322.3079 1358.6393 1372.1284 1390.6978 1419.5521 1441.0393 1446.0939 1459.9996 1464.7460 1474.1752 1478.1998 1485.6193 1486.6559 1592.3320 1611.7852 1612.9808 1640.7423 2845.6915 2860.4344 2872.0880 2977.1059 3013.5705 3017.7825 3032.1666 3073.5416 3087.5029 3117.1143 3125.2966 3138.8204 3154.9595 3169.9356 3381.1590 3524.1543 3672.7104 5.2917 2.6969 3.7187 4.5263 3.5111 4.4708 5.1061 2.6840 3.1955 1.1217 1.7567 2.9925 3.8399 3.0427 1.0471 2.0369 3.5287 2.7799 1.2630 2.4050 6.5470 3.6654 4.2750 2.9780 3.0079 3.5103 6.1193 5.1686 1.4812 1.4436 4.1414 2.2964 3.7039 1.2819 1.4811 1.4127 1.7387 2.1256 1.3299 4.0868 2.4017 2.0916 1.5804 1.6083 2.1005 1.3307 1.8192 1.4251 1.1249 1.6720 1.1279 2.3905 1.3067 2.4584 1.9335 1.9070 1.3168 1.3527 1.8591 2.9311 1.1519 1.8441 1.2625 1.0538 1.0700 1.0834 1.0536 1.5014 1.3645 5.9964 2.1259 2.2817 3.3969 1.0577 1.0644 1.0616 1.0858 1.0720 1.0877 1.0737 1.1010 1.1008 1.0849 1.0880 1.0937 1.0977 1.0971 1.0773 1.0447 1.1044 0.0008 0.0015 0.0025 0.0034 0.0096 0.0143 0.0627 0.0445 0.0707 0.0351 0.0554 0.1109 0.1543 0.1649 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