Gaussian 09 GINC-KIMIK2073 CBGUSER 000140132 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.16799999999995 0 1 AuxInfo=1/0/N:8,10,9,7,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.2,11.1/rA:20S1N2C3C3CC3C3CC3C3C2HHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s6;s7s9;s1s2;s5;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31081.inp" -scrdir="/scratch/" chk=000140132.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 000140132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 5 11 4 5 6 7 8 12 13 9 14 10 15 16 17 18 10 19 20 1.5926 1.4675 1.1732 1.3948 1.4936 1.3948 1.3948 1.4935 1.1006 1.0985 1.3949 1.0867 1.3949 1.0869 1.0948 1.0947 1.0958 1.3949 1.086 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 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 5 4 4 5 3 3 7 2 2 2 3 3 12 3 3 9 4 4 10 4 4 4 16 16 17 6 6 10 7 7 9 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 5 6 6 7 8 8 3 12 13 12 13 13 9 14 14 10 15 15 16 17 18 17 18 18 10 19 19 9 20 20 114.7503 120.9665 120.0032 119.0303 120.0005 120.9653 119.0342 112.2049 109.4907 111.153 108.4331 110.6073 104.6369 120.0007 120.8352 119.164 119.9998 120.9546 119.0455 111.0916 110.5584 111.516 109.6469 106.6095 107.2681 119.9947 120.0142 119.9911 120.0012 120.0151 119.9837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 1 1 11 11 2 2 13 13 -1 -2 181.1032 estimate D2E/DX2|estimate D2E/DX2 180.5626 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 11 11 11 5 5 6 6 4 4 4 6 6 6 4 4 5 5 3 3 8 8 3 3 3 7 7 7 3 3 14 14 4 4 15 15 6 6 19 19 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 5 5 5 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 3 12 13 7 8 7 8 2 12 13 2 12 13 9 14 9 14 10 15 10 15 16 17 18 16 17 18 10 19 10 19 9 20 9 20 7 20 7 20 -177.1675 62.3843 -52.7263 -179.9944 -0.0055 -0.0014 179.9875 89.9924 -148.9487 -34.7507 -90.0006 31.0582 145.2563 0.0068 -179.8348 179.9999 0.1583 0.0003 -179.9374 -179.9888 0.0735 -53.1767 68.797 -171.9519 126.8124 -111.2139 8.0371 -0.0111 -179.9678 179.8332 -0.1235 -0.0046 -179.993 179.9343 -0.0541 0.01 179.9984 179.9667 -0.0449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3646 LenP2D= 12765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.05D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00037 0.00589 0.00998 0.01614 0.01698 0.02148 0.02156 0.02156 0.02157 0.02157 0.02162 0.02179 0.03284 0.05895 0.07109 0.07219 0.07447 0.11116 0.12432 0.14301 0.15990 0.15999 0.16000 0.16003 0.16026 0.16073 0.16172 0.21999 0.22337 0.22918 0.24487 0.25011 0.25773 0.30744 0.33185 0.33637 0.33912 0.34192 0.34257 0.34488 0.35184 0.35218 0.35271 0.35412 0.38613 0.42283 0.42814 0.46316 0.46542 0.46573 0.49870 0.51068 1.09031 RFO step: Lambda=-5.53404838D-04 EMin= 1.15747412D-11 1 0.00869557 0.57053402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002317 0.000382 0.001316 0.000265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.011107e-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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 5 11 4 5 6 7 8 12 13 9 14 10 15 16 17 18 10 19 20 1.637 1.432 1.2033 1.4273 1.5322 1.4149 1.4173 1.5194 1.1078 1.1098 1.4128 1.097 1.4135 1.0964 1.1057 1.1073 1.1029 1.412 1.0952 1.0957 -DE/DX = -0.0004|-DE/DX = 0.0009|-DE/DX = 0.0023|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 5 4 4 5 3 3 7 2 2 2 3 3 12 3 3 9 4 4 10 4 4 4 16 16 17 6 6 10 7 7 9 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 5 6 6 7 8 8 3 12 13 12 13 13 9 14 14 10 15 15 16 17 18 17 18 18 10 19 19 9 20 20 179.9662 121.0407 120.0833 118.874 118.2826 121.6825 120.0347 113.756 108.8872 108.5141 109.1162 110.0622 106.2266 120.9365 119.4899 119.5731 121.4932 118.9985 119.5083 111.7504 111.7861 110.9038 106.9915 107.6756 107.5041 119.3588 120.1667 120.4744 119.8453 119.9626 120.1922 -DE/DX = 0.0014|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A32 1 11 2 13 -1 179.3432 -DE/DX|=|0.0011 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 11 11 11 5 5 6 6 4 4 4 6 6 6 4 4 5 5 3 3 8 8 3 3 3 7 7 7 3 3 14 14 4 4 15 15 6 6 19 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 5 5 5 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 3 12 13 7 8 7 8 2 12 13 2 12 13 9 14 9 14 10 15 10 15 16 17 18 16 17 18 10 19 10 19 9 20 9 20 7 20 7 -162.4461 75.6331 -39.5825 179.5418 -0.3038 0.0536 -179.792 71.394 -166.8121 -50.617 -109.1117 12.6822 128.8773 0.0723 -179.6784 -179.427 0.8223 -0.0691 179.9786 179.7791 -0.1732 -63.529 56.3582 176.3178 116.6281 -123.4847 -3.5252 -0.1831 179.8675 179.5674 -0.382 -0.0412 179.9855 179.9108 -0.0624 0.1665 -179.8603 -179.8842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.16799999999995 AuxInfo=1/0/N:8,10,9,7,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.2,11.1/rA:20S1N2C3C3CC3C3CC3C3C2HHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s6;s7s9;s1s2;s5;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.765717 0.000000 5.041567 2.457864 0.000000 5.828051 3.305445 1.394790 0.000000 3.645507 1.467501 1.493601 2.513983 0.000000 5.845628 3.280168 1.394848 2.415936 2.489663 0.000000 7.160309 4.530985 2.415902 1.394846 3.791747 2.789715 0.000000 5.590921 3.524297 2.513878 1.493498 2.931736 3.791663 2.489621 0.000000 7.174728 4.512692 2.416021 2.789785 3.775751 1.394923 2.416042 4.283145 0.000000 7.747595 5.024830 2.789695 2.415984 4.283157 2.415987 1.394895 3.775653 1.394893 0.000000 1.592635 1.173230 3.515227 4.335474 2.229724 4.334597 5.627482 4.301935 5.626916 6.172631 0.000000 3.748238 2.107791 2.117036 3.348188 1.100637 2.595908 4.494038 3.918429 3.965492 4.738546 2.568421 0.000000 3.674568 2.126898 2.143004 2.686241 1.098495 3.338308 4.048631 2.592479 4.507834 4.789969 2.531620 1.740437 0.000000 5.646760 3.354480 2.163431 3.406275 2.702511 1.086708 3.876337 4.674723 2.145728 3.395097 4.254751 2.405327 3.663158 0.000000 7.895667 5.353365 3.407167 2.164801 4.676130 3.876457 1.086851 2.704667 3.394444 2.144544 6.406709 5.452939 4.771242 4.963006 0.000000 4.823520 2.950099 2.792136 2.146140 2.811454 4.120717 3.255744 1.094798 4.793278 4.447982 3.605249 3.891741 2.515362 4.875708 3.527399 0.000000 5.589462 3.866212 2.886390 2.139437 3.014803 4.180731 3.157531 1.094711 4.782485 4.372360 4.463962 3.841875 2.328834 4.971463 3.371187 1.789662 0.000000 6.538969 4.505489 3.422331 2.152182 4.010450 4.565431 2.584867 1.095833 4.784753 3.976485 5.284508 4.996900 3.676640 5.535668 2.337063 1.756503 1.763928 0.000000 7.905897 5.314855 3.400296 3.875835 4.642862 2.154279 3.400166 5.369179 1.086050 2.154007 6.393754 4.657680 5.443635 2.467761 4.288580 5.859636 5.848496 5.849096 0.000000 8.815275 6.077581 3.875810 3.400332 5.369256 3.400147 2.154318 4.642856 2.153983 1.086115 7.234254 5.801712 5.856484 4.289596 2.465891 5.353793 5.246681 4.649733 2.480563 0.000000 2.5421398 0.4321099 0.3807543 -9.91140 -9.90530 -9.90485 -9.90327 -9.90212 -9.89235 -7.69529 -5.71823 -5.71045 -5.70727 -0.92676 -0.79878 -0.74228 -0.71697 -0.70622 -0.64915 -0.62231 -0.55282 -0.53065 -0.48981 -0.46480 -0.44915 -0.41864 -0.40206 -0.39874 -0.39115 -0.38460 -0.37060 -0.34864 -0.33950 -0.33580 -0.32260 -0.30363 -0.29564 -0.24651 -0.23199 -0.22349 -0.22242 -0.07422 -0.04056 -0.03568 -0.01775 0.05387 0.08743 0.09447 0.09623 0.11949 0.12561 0.13490 0.14117 0.14316 0.15219 0.15713 0.17050 0.18156 0.19469 0.22492 0.22752 0.24056 0.25466 0.26897 0.27438 0.28494 0.28919 0.30245 0.32924 0.33752 0.34274 0.36114 0.36994 0.37416 0.38039 0.38473 0.39760 0.40679 0.40733 0.41092 0.42850 0.43750 0.46306 0.48384 0.50180 0.51217 0.52356 0.55755 0.56340 0.57577 0.61618 0.62264 0.63987 0.65571 0.67121 0.67882 0.70782 0.73529 0.77394 0.79515 0.83281 0.88202 0.91770 0.92837 0.95184 0.98470 1.00169 1.03135 1.07342 1.08159 1.11795 1.14832 1.18569 1.21258 1.25273 1.30087 1.34518 1.45876 1.48218 5.09251 5.09694 5.18705 7.34998 22.31082 22.44881 22.52611 22.58050 22.61864 22.63910 22.68728 22.69976 22.81308 31.49592 191.58419 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 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0.14382 -0.01684 -0.00269 -0.00331 0.00004 -0.00535 0.00730 0.00456 0.00191 -0.00665 -0.07196 -0.42226 0.52232 0.31929 0.49668 -0.27496 -0.43355 -0.26568 0.03607 0.06204 0.41174 -0.30944 0.62991 -0.16335 -0.39173 0.25986 -0.80242 -0.46550 -0.01922 -0.53623 -0.17195 0.28733 0.01129 0.16227 0.73445 0.82467 0.05585 2.48938 -1.58516 1.05886 0.11240 0.29799 0.21096 -0.17018 -0.25361 -0.11150 -0.15440 -0.05782 0.36517 0.08742 0.23076 -0.47413 -0.12376 0.27738 -1.53443 3.45613 0.72329 -0.44411 -0.15803 0.28640 -0.73534 -0.52772 0.60249 -0.35242 -0.28684 0.17414 -0.81860 -0.43428 0.27411 0.05408 -0.03954 1.13392 0.41024 0.94700 -1.79486 0.14150 1.08159 -2.59284 2.02594 1.15774 0.16685 -1.64855 2.05213 -0.00307 -0.00065 0.00083 0.03835 -0.07842 0.02562 -0.10224 -0.07235 -0.07076 -0.02526 -0.04634 -0.05377 -0.02398 0.00862 0.00750 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74106 1.22734 0.97764 1.00884 1.08992 0.82149 1.79068 1.80564 1.79987 0.21334 0.20988 0.21099 0.58727 0.78950 0.71157 0.27099 0.84314 0.72694 1.15954 0.83050 0.88199 0.60999 1.00338 1.00640 1.00183 -0.07930 0.25148 0.18337 1.17429 0.81386 0.75544 0.35629 0.89518 0.93168 0.80179 -0.13930 -0.15402 0.17039 1.17435 0.81386 0.75877 0.37375 0.92161 0.91328 0.77179 -0.09035 -0.12386 0.18825 1.17423 0.81409 0.73053 0.76102 0.87877 0.98450 0.81210 0.06598 0.27084 0.12896 1.17436 0.81400 0.75542 0.52277 0.92449 0.93744 0.77076 0.10006 0.15614 0.24267 1.17436 0.81400 0.75427 0.52163 0.91880 0.93798 0.77761 0.10307 0.18109 0.24228 1.17414 0.81426 0.72367 0.72677 0.93629 0.89345 0.92913 0.24624 0.17437 0.22949 1.17437 0.81413 0.75511 0.50775 0.91748 0.93912 0.77217 0.02812 0.11290 0.22591 1.17439 0.81411 0.75715 0.51364 0.93651 0.92237 0.76396 0.15479 -0.03754 0.23185 1.17456 0.81382 0.81573 0.52957 1.01134 0.82482 0.74310 0.04997 0.21249 0.24465 0.51590 0.23069 0.51678 0.23202 0.52081 0.23713 0.52088 0.23654 0.51263 0.24184 0.51349 0.25271 0.51475 0.24926 0.52052 0.24556 0.52063 0.24513 -2.2221 -0.4677 1.4073 2.6715 -78.0242 -66.0420 -74.0733 -0.1913 4.0074 0.9157 -5.3110 6.6711 -1.3601 -0.1913 4.0074 0.9157 -165.4673 8.6977 -0.3521 -42.9825 1.3707 -5.8720 -24.6767 -0.3270 -0.1049 -0.1301 -3217.4504 -560.4964 -144.1974 -25.9451 30.9660 -11.1869 5.2850 -10.0313 -3.6580 -607.4744 -560.3104 -124.7721 0.7569 2.7175 -0.8211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.16799999999995 AuxInfo=1/0/N:8,10,9,7,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.2,11.1/rA:20S1N2C3C3CC3C3CC3C3C2HHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s6;s7s9;s1s2;s5;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.840277 0.000000 5.089930 2.483104 0.000000 5.446532 3.206936 1.427250 0.000000 4.272223 1.431969 1.532178 2.576791 0.000000 5.964530 3.480351 1.414867 2.462386 2.538314 0.000000 6.563420 4.501478 2.441885 1.417320 3.860524 2.808123 0.000000 5.123307 3.284402 2.573579 1.519351 3.015368 3.866170 2.544188 0.000000 7.004653 4.710941 2.460302 2.856685 3.849757 1.412798 2.445074 4.375835 0.000000 7.265287 5.123891 2.832484 2.469837 4.364188 2.438396 1.413545 3.854623 1.411989 0.000000 1.636995 1.203328 3.542232 4.064573 2.635297 4.477891 5.286076 3.922247 5.618190 5.957180 0.000000 4.749534 2.074785 2.164825 3.464849 1.107789 2.597550 4.599173 4.087568 4.004967 4.822485 3.172009 0.000000 4.738391 2.071577 2.178491 2.825025 1.109793 3.314034 4.170918 2.850938 4.525737 4.866004 3.167435 1.773676 0.000000 6.071790 3.631142 2.175611 3.453388 2.722415 1.096975 3.905086 4.746696 2.174653 3.431710 4.605498 2.323207 3.571785 0.000000 7.094413 5.268323 3.435256 2.171993 4.744483 3.904516 1.096399 2.732654 3.435599 2.174147 5.944642 5.574746 4.920319 5.001479 0.000000 4.142688 2.801452 2.931401 2.185384 3.041864 4.256797 3.263616 1.105654 4.901712 4.498443 3.136869 4.146123 3.020643 5.029752 3.470378 0.000000 5.424823 3.402521 2.886288 2.187083 2.942672 4.225453 3.304993 1.107295 4.900698 4.527970 4.147303 3.946930 2.376567 4.984270 3.539124 1.778798 0.000000 5.912762 4.342816 3.481812 2.172695 4.103529 4.634470 2.630548 1.102904 4.867271 4.042592 4.871508 5.160256 3.903584 5.607176 2.353102 1.783080 1.782452 0.000000 7.797555 5.572873 3.450603 3.951901 4.717537 2.179599 3.441309 5.471059 1.095229 2.182158 6.452136 4.677028 5.437883 2.504583 4.344347 5.977748 5.975784 5.941670 0.000000 8.213194 6.190305 3.928137 3.457227 5.459868 3.434819 2.178456 4.722216 2.179519 1.095682 6.974866 5.896088 5.940983 4.341139 2.500802 5.384364 5.428308 4.713277 2.518461 0.000000 1.9012297 0.4488586 0.4175192 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3648 LenP2D= 12747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.86D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -800.312963412819 -800.268904438930 0.044058973889 -800.399848139937 -0.130943701006 -800.470618403453 -0.070770263517 -800.497951937523 -0.027333534070 -800.502325488638 -0.004373551115 -800.502698337229 -0.000372848591 -800.502742977167 -0.000044639938 -800.502746281270 -0.000003304104 -800.502737924017 0.000008357253 -800.502737586918 0.000000337099 -800.502738045569 -0.000000458651 -800.502738087553 -0.000000041984 -800.502738167348 -0.000000079795 -800.502738168642 -0.000000001294 -800.502738168769 -0.000000000127 -800.502738168776 -0.000000000007 -800.502738168778 -0.000000000001 -800.502738169 18 7.983001305292e+02 -3.090418234372e+03 8.869499048586e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.74228972e-01 -1.83994795e-01 5.53672417e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.024655687 -0.001216759 0.003025384 -0.102678253 0.002791289 -0.009371545 0.007144338 0.007162501 0.003013145 -0.001852130 -0.016752965 -0.002361712 -0.030402136 0.004988503 0.017653022 -0.002212080 0.008103937 0.001117800 -0.009582582 -0.000419282 -0.002334893 0.001115856 -0.008320123 -0.002934164 -0.005809802 0.012156371 -0.000950176 -0.011826548 0.000790996 -0.002666535 0.121814489 -0.004468832 -0.005270620 0.002581782 0.005824010 -0.000296204 0.003368528 -0.006434863 -0.001874181 0.004959404 0.004722336 0.001442894 -0.000951893 -0.006387282 -0.000828785 0.007775334 -0.001499245 -0.000683010 0.005448194 -0.004101357 0.006001621 -0.003722591 -0.003170685 -0.000784989 -0.003210423 0.005816387 -0.000350391 -0.006615176 0.000415063 -0.001546662 0.121814489 0.021921410 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -800.535651231007 -800.535651532738 -0.000000301731 -800.535644665658 0.000006867080 -800.535643382199 0.000001283460 -800.535644907508 -0.000001525309 -800.535644882544 0.000000024964 -800.535644917181 -0.000000034637 -800.535644917715 -0.000000000534 -800.535644917737 -0.000000000022 -800.535644917729 0.000000000008 -800.535644918 10 7.973877790171e+02 -3.074140627649e+03 8.793675792737e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 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 O O O O O O O O O O O O O O O O O O O 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 -88.069159 -14.042591 -9.996113 -9.978738 -9.929787 -9.929461 -9.918423 -9.916445 -9.915318 -9.913702 -9.901772 -7.670734 -5.694944 -5.683973 -5.683847 -0.888669 -0.795003 -0.741349 -0.709334 -0.695608 -0.663404 -0.627911 -0.556857 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H H 0.104933 0.246801 0.348410 0.320606 -0.550273 -0.397242 -0.400228 -0.813923 -0.238155 -0.225869 -0.523184 0.249240 0.239054 0.232710 0.234831 0.255462 0.221075 0.232395 0.232303 0.231053 0.00000 -1.38750072e+00 4.52790283e-02 9.73350108e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5267 0.1151 2.4740 4.3095 -83.1756 -65.7159 -73.7296 0.8665 9.8602 1.3138 -8.9686 8.4911 0.4774 0.8665 9.8602 1.3138 -165.6583 28.7914 50.5033 -38.6329 16.2290 21.0749 -27.9798 7.0961 16.7325 -1.7876 -2932.9276 -564.4392 -414.5552 106.4850 312.0123 104.6270 -28.9897 210.7677 -42.8709 -544.0167 -550.7998 -168.3850 -12.3900 77.5795 40.3562 0 -800.5356449 5.773E-9 6.72E-4 -6.6679188,6.3129551,0.3549637,0.6442328,7.3307859,0.9767789 C01 [X(C9H9N1S1)] -1.3875007 0.045279 0.9733501 @ -0.000407334 0.000293620 0.000009794 -0.000539046 0.000271996 0.001491733 0.000766516 0.000109672 -0.000305210 0.000085184 -0.000341694 0.000189753 -0.002875463 0.000697399 0.002088432 -0.000378341 -0.000139547 -0.000280920 -0.000084201 0.000411416 -0.000013094 -0.000170924 -0.000114914 -0.000234931 -0.000058906 0.000030135 -0.000003034 0.000085313 0.000094191 -0.000023938 0.001954075 -0.000876382 -0.001657118 0.000530263 0.000180540 -0.000791791 0.000565871 -0.000531283 -0.000791699 0.000194007 -0.000119523 0.000105741 0.000126435 -0.000120674 0.000080280 0.000043296 0.000181859 0.000193196 0.000175129 -0.000037606 -0.000112425 -0.000047753 0.000081405 0.000094938 0.000026820 -0.000004076 -0.000058149 0.000009059 -0.000066536 0.000018444 154.16799999999995 AuxInfo=1/0/N:8,10,9,7,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.2,11.1/rA:20S1N2C3C3CC3C3CC3C3C2HHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s6;s7s9;s1s2;s5;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000140132 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H9NS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.16799999999995 0 1 AuxInfo=1/0/N:8,10,9,7,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.2,11.1/rA:20S1N2C3C3CC3C3CC3C3C2HHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s6;s7s9;s1s2;s5;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31956.inp" -scrdir="/scratch/" chk=000140132-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 000140132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.002914 0.000668 0.154412 0.037144 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.433282e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 596.8496065444 136 312 136 43 43 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.16799999999995 AuxInfo=1/0/N:8,10,9,7,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.2,11.1/rA:20S1N2C3C3CC3C3CC3C3C2HHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s6;s7s9;s1s2;s5;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.840278 0.000000 5.089931 2.483104 0.000000 5.446532 3.206936 1.427251 0.000000 4.272223 1.431969 1.532177 2.576790 0.000000 5.964530 3.480352 1.414866 2.462386 2.538314 0.000000 6.563421 4.501478 2.441885 1.417320 3.860523 2.808123 0.000000 5.123307 3.284402 2.573580 1.519352 3.015367 3.866171 2.544188 0.000000 7.004654 4.710941 2.460302 2.856684 3.849756 1.412798 2.445074 4.375835 0.000000 7.265287 5.123892 2.832484 2.469837 4.364188 2.438396 1.413545 3.854624 1.411989 0.000000 1.636995 1.203328 3.542232 4.064572 2.635297 4.477890 5.286076 3.922246 5.618190 5.957180 0.000000 4.749534 2.074785 2.164824 3.464849 1.107789 2.597549 4.599173 4.087567 4.004966 4.822484 3.172009 0.000000 4.738391 2.071576 2.178491 2.825025 1.109793 3.314034 4.170917 2.850938 4.525737 4.866005 3.167434 1.773676 0.000000 6.071791 3.631142 2.175610 3.453388 2.722416 1.096975 3.905085 4.746696 2.174652 3.431710 4.605498 2.323206 3.571786 0.000000 7.094413 5.268324 3.435257 2.171994 4.744483 3.904516 1.096400 2.732655 3.435600 2.174147 5.944642 5.574746 4.920319 5.001479 0.000000 4.142688 2.801452 2.931402 2.185385 3.041863 4.256797 3.263616 1.105654 4.901712 4.498444 3.136868 4.146123 3.020642 5.029752 3.470379 0.000000 5.424823 3.402520 2.886288 2.187083 2.942671 4.225452 3.304993 1.107295 4.900698 4.527970 4.147302 3.946930 2.376566 4.984269 3.539124 1.778798 0.000000 5.912762 4.342816 3.481812 2.172695 4.103528 4.634469 2.630547 1.102904 4.867271 4.042592 4.871507 5.160256 3.903584 5.607176 2.353101 1.783080 1.782452 0.000000 7.797555 5.572873 3.450602 3.951901 4.717537 2.179599 3.441309 5.471060 1.095228 2.182158 6.452135 4.677028 5.437883 2.504582 4.344347 5.977748 5.975783 5.941669 0.000000 8.213195 6.190306 3.928138 3.457227 5.459868 3.434820 2.178457 4.722217 2.179519 1.095682 6.974866 5.896088 5.940984 4.341139 2.500802 5.384365 5.428308 4.713277 2.518461 0.000000 C9H9NS 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 0 154.16799999999995 AuxInfo=1/0/N:8,10,9,7,6,5,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.2,11.1/rA:20S1N2C3C3CC3C3CC3C3C2HHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s6;s7s9;s1s2;s5;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 1.9012296 0.4488585 0.4175192 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= 3916 NPrTT= 19563 LenC2= 3648 LenP2D= 12747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.86D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -800.394641123029 -800.427189895130 -0.032548772101 -800.453569733384 -0.026379838254 -800.326082595069 0.127487138315 -800.527205719208 -0.201123124139 -800.534062013484 -0.006856294276 -800.535703412634 -0.001641399150 -800.535721984273 -0.000018571639 -800.535723967204 -0.000001982931 -800.535679560081 0.000044407123 -800.535678964730 0.000000595351 -800.535679762569 -0.000000797838 -800.535679745358 0.000000017210 -800.535679805420 -0.000000060062 -800.535679806015 -0.000000000595 -800.535679806032 -0.000000000017 -800.535679806038 -0.000000000006 -800.535679806 17 7.973875538444e+02 -3.074140131167e+03 8.793672909722e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.35D-15 1.59D-09 XBig12= 3.32D+02 8.56D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.35D-15 1.59D-09 XBig12= 1.80D+02 2.45D+00. 60 vectors produced by pass 2 Test12= 6.35D-15 1.59D-09 XBig12= 1.11D+00 2.52D-01. 60 vectors produced by pass 3 Test12= 6.35D-15 1.59D-09 XBig12= 2.20D-03 9.04D-03. 40 vectors produced by pass 4 Test12= 6.35D-15 1.59D-09 XBig12= 4.48D-07 1.01D-04. 5 vectors produced by pass 5 Test12= 6.35D-15 1.59D-09 XBig12= 3.35D-11 8.08D-07. 1 vectors produced by pass 6 Test12= 6.35D-15 1.59D-09 XBig12= 2.91D-15 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 286 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.914 -11.297 103.892 1.740 -4.497 80.811 309.389 -32.635 198.264 25.308 -19.812 160.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT577S 2017-07-15T02:32:41.000+02:00 -88.06916 -14.04260 -9.99611 -9.97874 -9.92981 -9.92947 -9.91843 -9.91645 -9.91532 -9.91371 -9.90177 -7.67073 -5.69495 -5.68397 -5.68385 -0.88867 -0.79501 -0.74135 -0.70934 -0.69561 -0.66341 -0.62791 -0.55686 -0.54422 -0.49942 -0.46437 -0.44948 -0.42374 -0.40303 -0.39236 -0.38207 -0.37830 -0.37521 -0.35290 -0.34463 -0.33255 -0.32444 -0.30952 -0.30756 -0.23726 -0.22854 -0.20990 -0.20940 -0.05377 -0.04666 -0.02012 -0.01918 0.04024 0.06853 0.08434 0.09078 0.10281 0.12091 0.12297 0.13075 0.13310 0.14279 0.15043 0.15715 0.17077 0.18795 0.20110 0.21379 0.23353 0.23967 0.25335 0.27472 0.28092 0.28783 0.30357 0.30636 0.32417 0.33884 0.35347 0.35574 0.36208 0.36735 0.37095 0.37287 0.38764 0.39377 0.40446 0.42023 0.43601 0.44379 0.46492 0.48164 0.51434 0.52144 0.53330 0.58746 0.58884 0.60528 0.61016 0.62155 0.63073 0.69055 0.69460 0.73111 0.77371 0.78193 0.83332 0.85242 0.85361 0.90438 0.93336 0.94698 0.99390 0.99792 1.05925 1.06967 1.08540 1.11454 1.12977 1.17535 1.19932 1.23339 1.27525 1.29597 1.43851 1.46716 5.11792 5.11819 5.19022 7.34063 22.29218 22.38962 22.51178 22.56377 22.58619 22.62652 22.66205 22.67156 22.77674 31.47532 191.56816 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 S N C C C C C C C C C H H H H H H H H H 0.104920 0.246790 0.348258 0.320710 -0.550297 -0.397185 -0.400254 -0.814010 -0.238118 -0.225894 -0.523131 0.249222 0.239050 0.232710 0.234856 0.255489 0.221096 0.232416 0.232298 0.231074 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S N C C C C C C C C C 0.104920 0.246790 0.348258 0.320710 -0.062025 -0.164476 -0.165398 -0.105010 -0.005819 0.005181 -0.523131 0.00000 1.51735787e+00 -2.77205205e-02 7.56165618e-01 1.63914282e+02 -1.12970226e+01 1.03892420e+02 1.74048678e+00 -4.49690321e+00 8.08112295e+01 -22.8149 -8.3599 -0.0020 -0.0016 -0.0015 1.3204 10.2645 20.8956 59.8536 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.3406 10.5690 59.7311 124.3282 135.0675 204.7505 282.4137 304.8587 380.8713 392.0531 395.5366 442.0631 497.9845 530.5587 594.9036 659.0876 725.1470 739.9467 771.7892 831.0598 875.8440 933.7902 953.4496 987.0514 991.7169 1044.3702 1048.6227 1099.3867 1115.5878 1176.3843 1185.2772 1218.3302 1240.7857 1292.2513 1332.9436 1378.9170 1402.2212 1435.1630 1463.4066 1475.1455 1476.9376 1488.1439 1591.1525 1615.3989 2217.9170 2961.9136 2975.0405 3009.6288 3052.8407 3087.7597 3119.7646 3125.9250 3143.0541 3164.0646 6.9833 8.3633 2.6671 1.3213 3.8149 3.2892 2.6326 3.9704 5.2065 4.6779 6.9365 2.9965 3.4264 5.2714 5.7255 5.0652 4.1336 1.9159 1.8287 3.8344 1.3435 1.6141 1.4824 1.5985 1.3329 1.6267 2.0641 8.2295 1.9570 1.0713 2.3268 1.4837 1.6747 1.3336 1.3081 5.5284 1.2465 2.1128 1.0873 1.0779 1.3963 1.7291 6.4242 6.3698 12.2169 1.0600 1.0387 1.0996 1.0962 1.0984 1.0870 1.0889 1.0935 1.1007 0.0015 0.0006 0.0056 0.0120 0.0410 0.0812 0.1237 0.2174 0.4450 0.4236 0.6394 0.3450 0.5006 0.8743 1.1939 1.2964 1.2807 0.6181 0.6418 1.5603 0.6072 0.8292 0.7940 0.9176 0.7724 1.0454 1.3372 5.8604 1.4350 0.8735 1.9260 1.2975 1.5190 1.3121 1.3693 6.1934 1.4440 2.5639 1.3720 1.3819 1.7945 2.2561 9.5829 9.7935 35.4079 5.4791 5.4168 5.8685 6.0191 6.1703 6.2336 6.2689 6.3647 6.4926 0.0210 0.0277 3.2132 1.1767 1.5130 3.8364 3.6551 1.4780 0.4034 0.7271 0.6195 4.4434 3.6133 6.4080 13.9633 43.3049 6.1628 43.3360 26.2930 7.8169 1.0167 1.5203 0.4431 1.4946 0.0211 8.8251 8.8176 0.7876 3.4256 0.2084 4.3303 5.9307 0.7703 0.6866 71.5317 1.8545 10.9460 4.5090 30.0573 28.2263 17.1777 5.3118 0.4121 2.5873 1001.7194 45.8580 24.8854 13.4239 14.9642 20.3206 9.9081 2.9501 28.3611 26.9609 16 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.10 0.18 0.14 0.04 -0.28 -0.23 0.03 -0.04 -0.02 -0.04 -0.03 -0.08 0.00 -0.08 -0.10 0.14 0.00 0.09 0.00 0.01 -0.01 -0.15 -0.06 -0.20 0.17 0.04 0.16 0.11 0.05 0.11 -0.04 -0.03 -0.03 0.07 -0.05 -0.01 -0.14 0.00 -0.16 0.19 -0.01 0.13 -0.05 0.02 -0.04 -0.11 -0.15 -0.29 -0.24 -0.02 -0.22 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