Gaussian 09 GINC-KIMIK2065 CBGUSER 000284507 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.19159999999988 0 1 AuxInfo=1/0/N:13,10,16,14,15,11,12,6,7,9,8,5,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1,14.1,15.1/rA:32SO1O1O1CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1s6;s5;s4s5;s1;s8;s8;s9;s11;s12;s14s15;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6342.inp" -scrdir="/scratch/" chk=000284507.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284507 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 2 3 7 10 9 6 8 9 17 7 18 19 20 21 11 12 13 22 23 24 14 25 15 26 27 28 29 16 30 16 31 32 1.4498 1.451 1.7681 1.7571 1.2072 1.543 1.5113 1.5382 1.1196 1.5273 1.1153 1.112 1.1077 1.1098 1.4026 1.4039 1.5 1.0973 1.1023 1.0948 1.3982 1.0877 1.3963 1.0921 1.1013 1.0987 1.0977 1.3978 1.089 1.3993 1.0898 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 3 3 7 6 6 6 8 8 9 5 5 5 7 7 18 1 1 1 6 6 20 5 5 11 4 4 5 1 1 1 22 22 23 8 8 14 8 8 15 9 9 9 27 27 28 11 11 16 12 12 16 14 14 15 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 3 7 10 7 10 10 8 9 17 9 17 17 7 18 19 18 19 19 6 20 21 20 21 21 11 12 12 5 13 13 22 23 24 23 24 24 14 25 25 15 26 26 27 28 29 28 29 29 16 30 30 16 31 31 15 32 32 119.3163 109.0928 108.0254 108.0475 108.0414 103.1237 112.1207 110.2525 108.0609 108.4232 109.7588 108.1501 111.8242 109.5395 108.8017 110.5732 110.612 105.2683 110.1677 111.2057 112.0235 109.6744 108.9791 104.6328 119.9427 120.3988 119.6585 122.213 122.7126 115.0741 113.3078 111.5538 114.2113 104.837 107.2961 104.8678 120.0128 120.3375 119.6497 120.0647 119.8969 120.0384 111.0401 112.0847 111.6601 107.428 106.8519 107.5121 120.2459 119.7978 119.9561 120.2184 119.7744 120.0072 119.7996 120.1454 120.0548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 7 7 7 8 8 8 9 9 9 17 17 17 6 6 9 9 17 17 6 6 8 8 17 17 5 5 5 18 18 18 19 19 19 5 5 12 12 5 5 11 11 4 4 4 5 5 5 8 8 25 25 8 8 26 26 11 11 30 30 12 12 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 20 21 6 20 21 6 20 21 22 23 24 22 23 24 22 23 24 7 18 19 7 18 19 7 18 19 11 12 11 12 11 12 4 13 4 13 4 13 1 20 21 1 20 21 1 20 21 14 25 14 25 15 26 15 26 27 28 29 27 28 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 -51.9215 -173.7393 69.5656 79.2054 -42.6124 -159.3075 -166.5626 71.6196 -45.0755 -42.0545 75.9775 -165.3306 -172.4093 -54.3773 64.3146 73.3542 -168.6138 -49.9219 -60.9632 61.9786 176.5615 178.1326 -58.9256 55.6574 60.1268 -176.9314 -62.3484 117.8807 -62.1206 -120.1646 59.8341 -2.2257 177.773 21.0308 -159.1566 -102.0596 77.753 138.9817 -41.2057 179.8752 -57.4032 56.5931 57.5225 -179.7559 -65.7597 -58.6891 64.0325 178.0287 -179.9085 0.147 0.0928 -179.8518 179.8962 -0.1218 -0.105 179.8769 10.6653 130.8235 -108.4765 -169.1463 -48.9881 71.7119 -0.0194 -179.9099 179.9255 0.035 0.0439 179.9907 -179.9381 0.0087 -0.0421 -179.9177 179.8482 -0.0274 0.0299 179.9056 -179.9168 -0.0411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 177 192 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= 8778 NPrTT= 43748 LenC2= 7977 LenP2D= 25842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.68D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00102 0.00227 0.00270 0.00303 0.00537 0.00763 0.01463 0.02034 0.02078 0.02088 0.02106 0.02114 0.02116 0.02117 0.02121 0.02792 0.03814 0.04318 0.04587 0.04684 0.04898 0.05282 0.06472 0.06540 0.06872 0.07225 0.07469 0.07834 0.08001 0.08075 0.08280 0.10606 0.11373 0.12017 0.12373 0.15482 0.15868 0.15905 0.15989 0.16000 0.16001 0.16002 0.16017 0.16069 0.16291 0.16719 0.17204 0.18479 0.20258 0.21228 0.21999 0.22015 0.22529 0.22920 0.23502 0.24852 0.25088 0.25400 0.26436 0.28224 0.29306 0.30715 0.31531 0.31877 0.32258 0.32419 0.32663 0.32770 0.32853 0.33455 0.33597 0.33894 0.34065 0.34102 0.34400 0.34583 0.34859 0.34959 0.35053 0.35268 0.41647 0.41680 0.45300 0.45854 0.45942 0.47293 0.54121 0.95795 0.98133 RFO step: Lambda=-1.16754173D-08. 1 2 3 0.00167973 0.00000171 0.00000000 0.00000137 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.09291 3.09419 3.67608 3.62938 2.37527 2.93599 2.90510 2.93545 2.09476 2.88585 2.08652 2.09026 2.08373 2.08263 2.67935 2.68356 2.87323 2.07630 2.07645 2.07681 2.67198 2.07393 2.66838 2.07177 2.08028 2.08823 2.09365 2.67156 2.07075 2.67397 2.07041 2.07026 2.11761 1.87631 1.87510 1.87157 1.87775 1.82503 1.97404 1.92508 1.91292 1.88930 1.88262 1.87690 1.93610 1.91354 1.90705 1.92294 1.91920 1.86356 1.88997 1.80482 1.82871 1.99443 1.97531 1.95306 2.10763 2.10002 2.07552 2.11606 2.13757 2.02948 1.87181 1.82320 1.87455 1.95462 1.97727 1.95185 2.10633 2.08718 2.08966 2.10174 2.09032 2.09109 1.92798 1.93466 1.91035 1.92042 1.89754 1.87167 2.09531 2.09212 2.09576 2.10001 2.08884 2.09432 2.08744 2.09769 2.09805 -0.98513 -3.10730 1.12767 1.31809 -0.80409 -2.85229 -2.97463 1.18639 -0.86182 -0.89218 1.18497 -3.02295 3.08427 -1.12176 0.95350 1.09817 -3.10787 -1.03261 -1.02614 1.10156 3.13836 3.13846 -1.01703 1.01977 1.07520 -3.08029 -1.04349 2.12071 -1.02411 -2.02384 1.11453 0.00220 3.14056 0.45608 -2.69909 -1.71214 1.41587 2.54131 -0.61387 3.11966 -1.16266 1.10026 0.99746 2.99833 -1.02193 -1.05200 0.94887 -3.07139 -3.13917 -0.00212 0.00561 -3.14053 3.13811 -0.01248 -0.00665 3.12595 0.21461 2.34796 -1.87420 -2.91322 -0.77987 1.28116 -0.00124 3.13886 -3.13828 0.00181 0.00335 3.14061 -3.12924 0.00801 -0.00215 -3.14117 3.14094 0.00192 0.00110 3.14012 -3.13614 0.00287 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -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 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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 0.00000 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 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 0.00003 -0.00030 0.00001 -0.00007 -0.00006 -0.00003 0.00006 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00017 0.00005 0.00022 -0.00004 -0.00008 0.00007 0.00003 -0.00006 0.00013 -0.00001 -0.00018 -0.00003 0.00011 0.00008 -0.00009 0.00009 -0.00016 0.00001 0.00014 -0.00021 0.00001 -0.00001 0.00004 0.00009 -0.00005 -0.00004 -0.00001 -0.00009 0.00010 0.00007 0.00012 0.00004 -0.00006 -0.00008 -0.00006 0.00002 -0.00001 -0.00001 0.00003 0.00005 -0.00008 -0.00011 0.00010 0.00009 -0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00038 -0.00047 -0.00049 -0.00034 -0.00044 -0.00046 -0.00033 -0.00043 -0.00045 0.00011 0.00014 0.00014 0.00011 0.00013 0.00014 -0.00009 -0.00007 -0.00006 -0.00048 -0.00054 -0.00063 -0.00073 -0.00079 -0.00087 -0.00048 -0.00054 -0.00063 0.00086 0.00068 0.00104 0.00086 0.00089 0.00072 -0.00112 -0.00106 -0.00132 -0.00126 -0.00129 -0.00123 -0.00094 -0.00076 -0.00069 -0.00100 -0.00082 -0.00075 -0.00081 -0.00062 -0.00055 -0.00020 -0.00019 -0.00002 -0.00002 0.00019 0.00027 0.00002 0.00010 -0.00024 -0.00029 -0.00019 -0.00030 -0.00035 -0.00025 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00008 -0.00009 0.00001 -0.00001 0.00005 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00005 0.00004 -0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00009 0.00003 0.00009 -0.00002 -0.00002 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00006 0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00005 0.00000 0.00006 -0.00008 0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00035 -0.00043 -0.00042 -0.00034 -0.00041 -0.00041 -0.00033 -0.00041 -0.00040 0.00029 0.00030 0.00029 0.00027 0.00028 0.00027 0.00019 0.00020 0.00019 -0.00013 -0.00017 -0.00014 -0.00007 -0.00012 -0.00009 -0.00016 -0.00020 -0.00018 0.00021 0.00021 0.00016 0.00016 0.00021 0.00021 0.00024 0.00023 0.00030 0.00029 0.00030 0.00030 -0.00083 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0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00073 -0.00090 -0.00091 -0.00068 -0.00085 -0.00086 -0.00067 -0.00083 -0.00085 0.00040 0.00044 0.00043 0.00038 0.00041 0.00040 0.00010 0.00013 0.00013 -0.00061 -0.00071 -0.00077 -0.00080 -0.00090 -0.00096 -0.00064 -0.00075 -0.00080 0.00106 0.00089 0.00120 0.00103 0.00110 0.00093 -0.00088 -0.00082 -0.00102 -0.00097 -0.00098 -0.00093 -0.00177 -0.00150 -0.00141 -0.00176 -0.00148 -0.00139 -0.00161 -0.00133 -0.00125 -0.00022 -0.00022 -0.00005 -0.00005 0.00022 0.00030 0.00005 0.00013 -0.00029 -0.00034 -0.00027 -0.00034 -0.00040 -0.00033 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00008 -0.00008 0.00005 -0.00002 0.00007 0.00001 -0.00005 0.00002 -0.00005 0.00001 3.09302 3.09427 3.67615 3.62912 2.37527 2.93593 2.90504 2.93547 2.09480 2.88584 2.08654 2.09023 2.08373 2.08264 2.67934 2.68357 2.87324 2.07630 2.07645 2.07681 2.67198 2.07393 2.66838 2.07177 2.08029 2.08822 2.09364 2.67157 2.07075 2.67397 2.07041 2.07026 2.11762 1.87605 1.87519 1.87188 1.87769 1.82492 1.97409 1.92509 1.91288 1.88942 1.88259 1.87679 1.93608 1.91359 1.90714 1.92284 1.91929 1.86345 1.88998 1.80501 1.82843 1.99449 1.97528 1.95311 2.10771 2.09998 2.07549 2.11609 2.13747 2.02955 1.87188 1.82331 1.87457 1.95457 1.97721 1.95179 2.10635 2.08718 2.08964 2.10176 2.09038 2.09101 1.92790 1.93471 1.91042 1.92039 1.89753 1.87166 2.09531 2.09211 2.09576 2.10001 2.08883 2.09434 2.08743 2.09769 2.09806 -0.98586 -3.10821 1.12676 1.31741 -0.80494 -2.85316 -2.97529 1.18555 -0.86267 -0.89178 1.18541 -3.02252 3.08465 -1.12135 0.95390 1.09827 -3.10773 -1.03248 -1.02675 1.10084 3.13759 3.13766 -1.01793 1.01881 1.07455 -3.08104 -1.04429 2.12177 -1.02322 -2.02264 1.11555 0.00330 3.14149 0.45520 -2.69992 -1.71316 1.41491 2.54032 -0.61480 3.11789 -1.16416 1.09886 0.99571 2.99685 -1.02332 -1.05361 0.94753 -3.07264 -3.13939 -0.00234 0.00555 -3.14058 3.13833 -0.01218 -0.00660 3.12608 0.21432 2.34762 -1.87447 -2.91356 -0.78027 1.28083 -0.00124 3.13883 -3.13828 0.00179 0.00336 3.14061 -3.12932 0.00793 -0.00210 -3.14119 3.14101 0.00193 0.00105 3.14013 -3.13619 0.00289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.009793 0.001680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.311480e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 2 3 7 10 9 6 8 9 17 7 18 19 20 21 11 12 13 22 23 24 14 25 15 26 27 28 29 16 30 16 31 32 1.6367 1.6374 1.9453 1.9206 1.2569 1.5537 1.5373 1.5534 1.1085 1.5271 1.1041 1.1061 1.1027 1.1021 1.4178 1.4201 1.5204 1.0987 1.0988 1.099 1.414 1.0975 1.412 1.0963 1.1008 1.105 1.1079 1.4137 1.0958 1.415 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 3 3 7 6 6 6 8 8 9 5 5 5 7 7 18 1 1 1 6 6 20 5 5 11 4 4 5 1 1 1 22 22 23 8 8 14 8 8 15 9 9 9 27 27 28 11 11 16 12 12 16 14 14 15 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 3 7 10 7 10 10 8 9 17 9 17 17 7 18 19 18 19 19 6 20 21 20 21 21 11 12 12 5 13 13 22 23 24 23 24 24 14 25 25 15 26 26 27 28 29 28 29 29 16 30 30 16 31 31 15 32 32 121.3303 107.5046 107.4355 107.2331 107.5871 104.5663 113.1044 110.2988 109.602 108.2491 107.8662 107.5387 110.9301 109.6377 109.2658 110.1766 109.9623 106.7743 108.2874 103.4086 104.7776 114.2726 113.1768 111.9022 120.7585 120.3225 118.9187 121.241 122.4735 116.2806 107.247 104.4616 107.4041 111.9913 113.2894 111.833 120.6841 119.5867 119.7287 120.4207 119.7668 119.8106 110.4649 110.8477 109.4549 110.0319 108.721 107.2387 120.0522 119.8694 120.0783 120.3218 119.6818 119.996 119.6015 120.1887 120.2096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 7 7 7 8 8 8 9 9 9 17 17 17 6 6 9 9 17 17 6 6 8 8 17 17 5 5 5 18 18 18 19 19 19 5 5 12 12 5 5 11 11 4 4 4 5 5 5 8 8 25 25 8 8 26 26 11 11 30 30 12 12 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 20 21 6 20 21 6 20 21 22 23 24 22 23 24 22 23 24 7 18 19 7 18 19 7 18 19 11 12 11 12 11 12 4 13 4 13 4 13 1 20 21 1 20 21 1 20 21 14 25 14 25 15 26 15 26 27 28 29 27 28 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 -56.444 -178.0355 64.6109 75.5207 -46.0707 -163.4243 -170.4335 67.975 -49.3786 -51.118 67.8939 -173.2023 176.7158 -64.2723 54.6316 62.9203 -178.0678 -59.1639 -58.7935 63.1146 179.8149 179.8203 -58.2716 58.4287 61.6043 -176.4876 -59.7873 121.5077 -58.6772 -115.9572 63.8578 0.1258 179.9409 26.1315 -154.6467 -98.0982 81.1235 145.6062 -35.1721 178.7432 -66.6155 63.0405 57.1504 171.7918 -58.5523 -60.2752 54.3661 -175.9779 -179.8612 -0.1215 0.3212 -179.9391 179.8005 -0.7148 -0.381 179.1036 12.2961 134.5281 -107.3835 -166.9152 -44.6832 73.4052 -0.0711 179.8432 -179.8104 0.1038 0.192 179.9436 -179.2924 0.4592 -0.1233 -179.9758 179.9626 0.1101 0.063 179.9155 -179.6877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.19159999999988 AuxInfo=1/0/N:13,10,16,14,15,11,12,6,7,9,8,5,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1,14.1,15.1/rA:32SO1O1O1CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1s6;s5;s4s5;s1;s8;s8;s9;s11;s12;s14s15;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449779 0.000000 1.451015 2.503463 0.000000 5.306185 5.152567 5.684483 0.000000 4.111954 4.488246 4.659171 2.408943 0.000000 2.705761 3.029297 3.278537 2.784636 1.542968 0.000000 1.768145 2.627770 2.611793 4.295492 2.542759 1.527316 0.000000 4.662582 4.899628 5.543513 3.283721 1.511254 2.533924 3.037260 0.000000 5.229420 5.356089 5.630895 1.207208 1.538168 2.527808 3.894777 2.473688 0.000000 1.757092 2.601106 2.602315 6.838099 5.289179 4.124533 2.761254 5.486023 6.610080 0.000000 5.367375 5.836145 6.224588 4.545348 2.523345 3.597571 3.658189 1.402620 3.558886 5.846502 0.000000 5.025610 4.862728 6.099975 3.411728 2.530208 3.121796 3.703015 1.403888 3.025213 5.836210 2.426315 0.000000 6.548917 6.804776 6.863251 2.380078 2.563542 3.866632 5.072762 3.178943 1.500048 7.832484 3.822055 3.869192 0.000000 6.268656 6.607267 7.287566 5.595413 3.809239 4.765262 4.685641 2.425751 4.709084 6.492580 1.398214 2.796699 4.890524 0.000000 5.978258 5.766838 7.180368 4.722371 3.812630 4.416754 4.719502 2.425852 4.319849 6.482473 2.797495 1.396330 4.926439 2.419877 0.000000 6.541486 6.579429 7.716765 5.671758 4.315141 5.101055 5.140501 2.803895 5.020535 6.789323 2.424416 2.423711 5.364476 1.397802 1.399259 0.000000 4.405824 5.085365 4.723225 3.196543 1.119569 2.169171 2.771455 2.163628 2.166166 5.456128 2.595249 3.447735 2.677032 3.991653 4.589233 4.808173 0.000000 2.894634 2.648591 3.681359 2.608927 2.185367 1.115322 2.184911 2.803166 2.759769 4.350279 4.066141 2.853769 4.234443 5.041407 4.127726 5.069737 3.097370 0.000000 2.904358 3.304406 2.971755 2.794847 2.173315 1.112010 2.182901 3.480436 2.720306 4.514383 4.500047 4.117037 3.993247 5.754613 5.459688 6.158744 2.501328 1.770232 0.000000 2.402103 3.569538 2.780009 4.785426 2.765832 2.167660 1.107661 3.371947 4.179020 3.077916 3.660133 4.344592 5.123012 4.780694 5.320492 5.507339 2.527585 3.100058 2.544096 0.000000 2.414447 3.003147 3.543218 4.666421 2.749271 2.160271 1.109770 2.639714 4.183582 2.858915 3.077813 3.159316 5.285954 3.866051 3.930251 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3.687210 3.740241 1.417849 3.576396 6.253197 0.000000 5.108276 4.910222 6.300242 3.436788 2.565989 3.150486 3.660485 1.420077 3.097879 6.070565 2.444217 0.000000 6.709062 7.013247 7.014046 2.438001 2.610787 3.901372 5.107281 3.272472 1.520447 8.162906 3.878760 4.031437 0.000000 6.527211 6.853058 7.656818 5.627116 3.872442 4.868509 4.772203 2.460822 4.750196 6.895954 1.413953 2.826235 4.986006 0.000000 6.083685 5.808930 7.420834 4.747253 3.866564 4.472066 4.706355 2.457875 4.398259 6.727688 2.820794 1.412045 5.103550 2.444823 0.000000 6.732094 6.724425 8.037931 5.702882 4.382780 5.190754 5.185333 2.845472 5.087923 7.117403 2.449491 2.452256 5.514727 1.413731 1.415004 0.000000 4.594382 5.347606 4.958566 3.254978 1.108500 2.190480 2.795451 2.153539 2.163225 5.777382 2.607637 3.454403 2.678954 4.019710 4.611340 4.841020 0.000000 2.958229 2.777330 3.803210 2.607699 2.187699 1.104141 2.171270 2.853358 2.771265 4.596934 4.155234 2.896793 4.270791 5.153419 4.201193 5.175343 3.100672 0.000000 2.985666 3.544534 3.051625 2.909920 2.184358 1.106117 2.170022 3.521719 2.767546 4.729445 4.567226 4.164873 4.016324 5.838484 5.526069 6.243120 2.515914 1.774139 0.000000 2.448441 3.766592 2.912686 4.931210 2.895978 2.220904 1.102662 3.512971 4.316436 3.211603 3.889922 4.420215 5.292290 4.997486 5.417300 5.667606 2.710399 3.118034 2.536520 0.000000 2.468282 3.088189 3.758711 4.732015 2.851119 2.207140 1.102079 2.754256 4.281573 3.058202 3.304766 3.162798 5.446809 4.077329 3.959321 4.361795 3.223693 2.547257 3.110847 1.826760 0.000000 2.479347 2.995352 3.784331 7.183091 5.605345 4.553681 3.214128 5.531708 6.959324 1.098729 5.919749 5.627042 8.215471 6.361871 6.087360 6.441538 5.899520 4.628227 5.112560 3.550504 2.828727 0.000000 2.439276 3.087275 3.059599 7.826358 6.498088 5.189007 3.985754 6.790733 7.734445 1.098810 7.317453 6.972117 9.039100 7.956101 7.636661 8.106194 6.725110 5.280823 5.393640 4.164173 4.069988 1.821749 0.000000 2.481756 3.781014 3.028342 7.445255 5.663377 4.626679 3.181207 5.930290 7.068899 1.098999 6.185454 6.424721 8.187042 6.877075 7.090136 7.302553 5.641086 5.062645 4.891316 2.950125 3.271415 1.835711 1.820273 0.000000 5.819840 6.556280 6.550368 4.961414 2.770307 3.927411 3.888983 2.179752 3.817183 6.403391 1.097476 3.439769 3.885451 2.177786 3.918264 3.441875 2.342967 4.630262 4.628390 3.729382 3.657037 6.209042 7.482424 6.154798 0.000000 4.911325 4.433734 6.066320 2.899089 2.766131 2.990535 3.762382 2.182765 2.977491 6.096271 3.439519 1.096336 4.145774 3.922511 2.176011 3.443407 3.825364 2.386765 3.901731 4.672905 3.438039 5.718036 6.884669 6.589143 4.348224 0.000000 7.513942 7.651498 7.805415 2.590068 3.539250 4.702585 6.020956 4.101436 2.166566 9.054508 4.774837 4.591863 1.100837 5.743525 5.590493 6.104806 3.749546 4.885903 4.760164 6.293789 6.349388 9.091550 9.889665 9.149605 4.883529 4.551643 0.000000 7.033473 7.390500 7.490842 3.229167 2.780077 4.278134 5.265124 2.958899 2.174572 8.297411 3.209541 3.795703 1.105042 4.181218 4.644511 4.812728 2.734790 4.694576 4.606539 5.399630 5.420005 8.244959 9.248438 8.267917 3.200099 4.181012 1.807305 0.000000 6.818790 7.328389 6.885366 3.074639 2.973596 4.135754 5.257361 3.913387 2.159013 8.269715 4.371992 4.881077 1.107912 5.595036 5.999228 6.308961 2.667246 4.705686 4.015175 5.238137 5.755762 8.449583 9.129115 8.177965 4.108882 5.021152 1.795054 1.781637 0.000000 7.299028 7.752899 8.379847 6.605685 4.746426 5.771836 5.538960 3.450608 5.644668 7.481879 2.177912 3.922019 5.697615 1.095792 3.439728 2.179957 4.696730 6.154619 6.696207 5.598713 4.844918 6.940790 8.559704 7.341293 2.503919 5.018294 6.470695 4.790122 6.201488 0.000000 6.586331 6.053565 7.996944 5.234951 4.738919 5.172302 5.440909 3.447481 5.112410 7.208525 3.916394 2.174027 5.878763 3.438799 1.095615 2.180072 5.581205 4.697035 6.209059 6.257476 4.670931 6.492587 8.030039 7.697249 5.013868 2.499611 6.226255 5.495464 6.839821 4.347135 0.000000 7.622961 7.550062 8.992128 6.718954 5.478312 6.250781 6.164072 3.941005 6.144566 7.842723 3.443236 3.444943 6.505153 2.180928 2.182298 1.095534 5.915426 6.186710 7.315977 6.637450 5.267415 7.071191 8.807293 8.039604 4.347390 4.347550 7.032711 5.747115 7.317887 2.513813 2.513980 0.000000 0.6099512 0.2739815 0.2219679 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= 194 194 195 196 196 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 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= 8778 NPrTT= 43748 LenC2= 7907 LenP2D= 25420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.54D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 195 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1088.80065651803 -1088.79965006131 0.001006456721 -1089.24895031297 -0.449300251662 -1089.26769583693 -0.018745523958 -1089.38832429222 -0.120628455286 -1089.39844668656 -0.010122394338 -1089.39987668343 -0.001429996875 -1089.39995697173 -0.000080288298 -1089.39997247855 -0.000015506826 -1089.39990127291 0.000071205642 -1089.39989965397 0.000001618946 -1089.39990173339 -0.000002079420 -1089.39990171023 0.000000023160 -1089.39990175626 -0.000000046031 -1089.39990175930 -0.000000003040 -1089.39990175935 -0.000000000054 -1089.39990175935 0.000000000002 -1089.39990175936 -0.000000000014 -1089.39990176 18 1.086910119630e+03 -5.050064340058e+03 1.627708346742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.92362856e+00 -1.26478443e+00 -2.07189570e+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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.068480253 -0.069500862 -0.082681447 0.011691222 -0.028687356 0.187948278 -0.121189835 0.129586377 -0.068653513 -0.027214429 0.016390137 0.069400520 -0.012791323 0.002652898 -0.007800082 -0.003979351 0.008003844 0.014142239 0.065281845 0.012016264 -0.025206616 -0.002889281 0.005617223 -0.006349969 0.020329180 -0.012915042 -0.060719225 -0.018069116 -0.066806136 -0.029108723 0.000941807 -0.000285213 -0.003930304 -0.004308225 0.002928515 0.007878114 0.015746231 0.010429667 0.001014046 0.004910109 -0.004139132 -0.009677833 0.002058546 -0.004211254 0.009898792 0.006899786 -0.008091721 0.001187239 0.003727036 -0.002099177 0.005809203 -0.000481398 0.000593274 -0.006663432 0.000877525 -0.002918754 -0.000759519 -0.009813707 -0.000376102 0.001884627 -0.007578659 -0.001873471 0.005550373 0.006716080 0.003385060 0.004908304 -0.001997915 0.008665705 0.005174201 0.003922112 0.007770322 -0.004272323 -0.001918061 0.003169995 -0.004971216 -0.000968666 0.001174609 0.002353216 -0.001291721 0.000281450 0.002459755 0.000759957 -0.004248007 -0.003239672 -0.004065119 0.000882050 -0.005461836 0.002054780 -0.002038963 -0.003835439 0.000949317 -0.001566561 0.003501028 0.003211021 -0.003789637 0.000221216 0.187948278 0.034126219 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1089.48245971278 -1089.48257570452 -0.000115991734 -1089.48257490736 0.000000797160 -1089.48257650053 -0.000001593170 -1089.48261539043 -0.000038889899 -1089.48261451669 0.000000873740 -1089.48261561464 -0.000001097952 -1089.48261562506 -0.000000010419 -1089.48261566829 -0.000000043229 -1089.48261567067 -0.000000002381 -1089.48261567076 -0.000000000093 -1089.48261567078 -0.000000000018 -1089.48261567076 0.000000000013 -1089.48261567 13 1.085008292004e+03 -4.963897518116e+03 1.586240237553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1.17438 0.81402 0.75136 0.56281 0.83495 0.85252 0.92792 0.17368 0.12111 0.15850 1.17419 0.81426 0.72648 0.71871 0.89671 0.91213 0.93068 0.17957 0.19211 0.24315 1.17442 0.81414 0.75566 0.52528 0.82807 0.84749 0.92688 0.16813 0.10535 0.07545 1.17442 0.81411 0.75571 0.53588 0.82148 0.84877 0.93210 0.12256 0.12221 0.10748 1.17442 0.81416 0.75556 0.53995 0.83498 0.86160 0.90450 0.19314 0.18334 -0.01871 0.51365 0.26416 0.50527 0.22060 0.50827 0.23721 0.50653 0.23031 0.50567 0.21658 0.50194 0.23482 0.50043 0.20591 0.50226 0.23890 0.51630 0.24791 0.51293 0.22464 0.50504 0.23520 0.50489 0.24281 0.50200 0.25621 0.51566 0.25428 0.51509 0.25179 0.51526 0.25088 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.955146 -0.568087 -0.568682 -0.194351 -0.303570 -0.364257 -0.630334 0.457536 0.200608 -0.738805 -0.444001 -0.371260 -0.787987 -0.220886 -0.234728 -0.242950 0.222187 0.274138 0.254519 0.263167 0.277756 0.263239 0.293665 0.258833 0.235788 0.262432 0.259759 0.252299 0.241788 0.230052 0.233127 0.233859 0.00000 1.96773477e+00 -1.28041902e+00 -2.28218273e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0015 -3.2545 -5.8007 8.3220 -120.2639 -95.5745 -105.8834 11.0611 8.8445 -2.9657 -13.0233 11.6661 1.3572 11.0611 8.8445 -2.9657 248.5018 -9.9759 -9.9020 48.6561 -71.9506 -27.1658 70.4185 -13.3018 -22.5136 -24.4062 -4847.5562 -1747.1431 -632.5634 16.9625 28.6625 -159.8897 -141.0978 12.6932 -100.4384 -866.1231 -868.7104 -442.0961 64.9605 21.2538 -101.4060 0 -1089.4826157 5.993E-9 7.506E-6 -9.6825011,8.6734727,1.0090284,8.2236938,6.5756705,-2.20496 C01 [X(C12H16O3S1)] 1.9677348 -1.280419 -2.2821827 @ -0.000028999 0.000012041 -0.000024095 0.000016100 0.000001555 0.000024476 -0.000007229 -0.000013235 0.000012109 0.000009725 0.000005883 -0.000009538 0.000012485 -0.000011698 0.000019950 0.000000477 0.000000441 -0.000014678 0.000023585 0.000006531 -0.000000191 -0.000007804 0.000005016 -0.000013967 -0.000010925 -0.000001013 -0.000000070 0.000003012 0.000006952 0.000003068 -0.000001285 -0.000001183 0.000002463 -0.000001509 0.000003661 -0.000002041 -0.000004048 -0.000001277 -0.000005761 0.000000944 -0.000000558 -0.000000812 -0.000000552 -0.000000392 0.000001036 0.000002446 0.000001460 -0.000000386 -0.000002731 -0.000000584 -0.000005530 -0.000006114 0.000000555 0.000002687 0.000004895 0.000000192 0.000004487 -0.000000578 -0.000002398 0.000001645 -0.000003525 -0.000005046 0.000005537 -0.000000890 -0.000002476 0.000003676 -0.000001647 -0.000002884 0.000002025 0.000000174 0.000000406 0.000003337 -0.000001220 -0.000002410 -0.000001626 0.000000796 -0.000003650 0.000000378 0.000001455 0.000001840 -0.000001924 0.000001081 0.000002559 -0.000001181 0.000002735 -0.000000639 -0.000002447 -0.000001760 -0.000001432 -0.000001332 0.000001364 0.000002018 -0.000000387 -0.000000459 -0.000000233 -0.000000908 224.19159999999988 AuxInfo=1/0/N:13,10,16,14,15,11,12,6,7,9,8,5,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1,14.1,15.1/rA:32SO1O1O1CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1s6;s5;s4s5;s1;s8;s8;s9;s11;s12;s14s15;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000284507 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.19159999999988 0 1 AuxInfo=1/0/N:13,10,16,14,15,11,12,6,7,9,8,5,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1,14.1,15.1/rA:32SO1O1O1CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1s6;s5;s4s5;s1;s8;s8;s9;s11;s12;s14s15;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7257.inp" -scrdir="/scratch/" chk=000284507-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 000284507 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000157 0.000038 0.109337 0.030113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.223615e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1203.1663623866 200 460 200 64 64 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 0 224.19159999999988 AuxInfo=1/0/N:13,10,16,14,15,11,12,6,7,9,8,5,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1,14.1,15.1/rA:32SO1O1O1CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1s6;s5;s4s5;s1;s8;s8;s9;s11;s12;s14s15;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636699 0.000000 1.637375 2.854244 0.000000 5.422651 5.266875 5.836649 0.000000 4.257531 4.691641 4.855048 2.453193 0.000000 2.824999 3.247213 3.446716 2.827970 1.553661 0.000000 1.945295 2.894522 2.890061 4.327989 2.537939 1.527129 0.000000 4.828023 5.079770 5.797244 3.308598 1.537313 2.579088 3.040914 0.000000 5.365776 5.531650 5.789746 1.256941 1.553374 2.549772 3.908031 2.504379 0.000000 1.920585 2.872484 2.875767 7.124738 5.587081 4.396266 3.058117 5.803489 6.911224 0.000000 5.625469 6.106514 6.572936 4.572850 2.569648 3.687210 3.740241 1.417849 3.576396 6.253197 0.000000 5.108276 4.910221 6.300241 3.436788 2.565989 3.150485 3.660485 1.420077 3.097879 6.070565 2.444217 0.000000 6.709062 7.013246 7.014046 2.438001 2.610787 3.901372 5.107281 3.272472 1.520448 8.162906 3.878760 4.031438 0.000000 6.527211 6.853058 7.656818 5.627116 3.872441 4.868509 4.772204 2.460821 4.750196 6.895954 1.413954 2.826235 4.986007 0.000000 6.083686 5.808930 7.420835 4.747253 3.866563 4.472066 4.706355 2.457875 4.398259 6.727688 2.820794 1.412045 5.103550 2.444822 0.000000 6.732094 6.724424 8.037931 5.702881 4.382779 5.190753 5.185333 2.845472 5.087922 7.117404 2.449491 2.452256 5.514727 1.413731 1.415003 0.000000 4.594382 5.347605 4.958566 3.254979 1.108499 2.190480 2.795451 2.153538 2.163224 5.777382 2.607636 3.454402 2.678954 4.019709 4.611339 4.841020 0.000000 2.958229 2.777329 3.803211 2.607698 2.187699 1.104141 2.171271 2.853358 2.771264 4.596934 4.155234 2.896792 4.270791 5.153419 4.201193 5.175342 3.100671 0.000000 2.985666 3.544533 3.051626 2.909920 2.184359 1.106117 2.170022 3.521719 2.767546 4.729446 4.567226 4.164873 4.016324 5.838484 5.526069 6.243120 2.515914 1.774139 0.000000 2.448441 3.766591 2.912686 4.931210 2.895978 2.220904 1.102661 3.512971 4.316435 3.211603 3.889922 4.420214 5.292290 4.997487 5.417300 5.667606 2.710399 3.118033 2.536519 0.000000 2.468282 3.088189 3.758711 4.732015 2.851119 2.207140 1.102079 2.754257 4.281573 3.058203 3.304766 3.162797 5.446810 4.077329 3.959321 4.361795 3.223693 2.547257 3.110847 1.826760 0.000000 2.479347 2.995352 3.784332 7.183091 5.605345 4.553682 3.214128 5.531709 6.959323 1.098729 5.919749 5.627041 8.215472 6.361871 6.087361 6.441538 5.899520 4.628228 5.112560 3.550504 2.828727 0.000000 2.439276 3.087275 3.059599 7.826357 6.498088 5.189008 3.985754 6.790733 7.734444 1.098810 7.317453 6.972117 9.039100 7.956101 7.636661 8.106194 6.725109 5.280823 5.393640 4.164172 4.069988 1.821748 0.000000 2.481755 3.781014 3.028342 7.445255 5.663376 4.626679 3.181206 5.930290 7.068898 1.098998 6.185454 6.424720 8.187042 6.877075 7.090135 7.302553 5.641085 5.062645 4.891316 2.950124 3.271415 1.835711 1.820273 0.000000 5.819840 6.556279 6.550368 4.961414 2.770307 3.927411 3.888983 2.179752 3.817183 6.403391 1.097475 3.439769 3.885451 2.177787 3.918263 3.441875 2.342966 4.630262 4.628390 3.729383 3.657037 6.209042 7.482424 6.154798 0.000000 4.911325 4.433734 6.066321 2.899089 2.766131 2.990535 3.762382 2.182766 2.977491 6.096272 3.439519 1.096336 4.145775 3.922511 2.176011 3.443407 3.825364 2.386765 3.901731 4.672905 3.438040 5.718036 6.884669 6.589143 4.348224 0.000000 7.513943 7.651498 7.805415 2.590069 3.539250 4.702584 6.020956 4.101436 2.166567 9.054509 4.774837 4.591864 1.100837 5.743524 5.590493 6.104806 3.749546 4.885903 4.760164 6.293788 6.349388 9.091551 9.889666 9.149605 4.883528 4.551644 0.000000 7.033474 7.390499 7.490843 3.229167 2.780078 4.278133 5.265124 2.958899 2.174573 8.297412 3.209541 3.795703 1.105043 4.181218 4.644511 4.812729 2.734791 4.694576 4.606539 5.399631 5.420006 8.244960 9.248438 8.267917 3.200099 4.181012 1.807304 0.000000 6.818789 7.328388 6.885366 3.074640 2.973596 4.135754 5.257360 3.913387 2.159014 8.269715 4.371992 4.881077 1.107912 5.595036 5.999228 6.308961 2.667246 4.705686 4.015174 5.238136 5.755762 8.449583 9.129115 8.177965 4.108881 5.021152 1.795055 1.781638 0.000000 7.299028 7.752898 8.379847 6.605684 4.746425 5.771836 5.538959 3.450607 5.644667 7.481880 2.177912 3.922018 5.697615 1.095792 3.439727 2.179957 4.696729 6.154618 6.696207 5.598713 4.844917 6.940789 8.559703 7.341293 2.503919 5.018293 6.470695 4.790122 6.201487 0.000000 6.586331 6.053565 7.996944 5.234951 4.738919 5.172302 5.440909 3.447481 5.112410 7.208525 3.916395 2.174027 5.878763 3.438799 1.095615 2.180072 5.581205 4.697034 6.209059 6.257476 4.670931 6.492587 8.030039 7.697249 5.013868 2.499611 6.226255 5.495464 6.839821 4.347135 0.000000 7.622962 7.550062 8.992129 6.718955 5.478312 6.250781 6.164073 3.941006 6.144567 7.842724 3.443237 3.444943 6.505154 2.180928 2.182299 1.095534 5.915425 6.186710 7.315978 6.637451 5.267416 7.071192 8.807293 8.039604 4.347390 4.347551 7.032711 5.747115 7.317887 2.513813 2.513981 0.000000 C12H16O3S 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 0 224.19159999999988 AuxInfo=1/0/N:13,10,16,14,15,11,12,6,7,9,8,5,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1,14.1,15.1/rA:32SO1O1O1CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1s6;s5;s4s5;s1;s8;s8;s9;s11;s12;s14s15;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6099512 0.2739814 0.2219679 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= 8778 NPrTT= 43748 LenC2= 7907 LenP2D= 25420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.54D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1088.83903422380 -1088.40806436824 0.430969855556 -1089.13893781997 -0.730873451729 -1089.10177932183 0.037158498144 -1089.38610592053 -0.284326598698 -1089.44934267840 -0.063236757874 -1089.47761986671 -0.028277188312 -1089.48174267256 -0.004122805841 -1089.48246233161 -0.000719659052 -1089.48252048807 -0.000058156464 -1089.48253316537 -0.000012677296 -1089.48254876809 -0.000015602726 -1089.48254695492 0.000001813175 -1089.48254919755 -0.000002242630 -1089.48254909332 0.000000104229 -1089.48254921962 -0.000000126301 -1089.48254923059 -0.000000010976 -1089.48254923120 -0.000000000602 -1089.48254923122 -0.000000000026 -1089.48254923127 -0.000000000046 -1089.48254923127 0.000000000001 -1089.48254923 21 1.085008515671e+03 -4.963898012406e+03 1.586240585117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084733. 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= 20100 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= 8.79D-15 1.01D-09 XBig12= 3.24D+02 5.84D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 1.57D+02 2.96D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 4.67D-01 1.55D-01. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 1.41D-04 2.48D-03. 63 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 1.42D-08 1.34D-05. 6 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 1.47D-12 1.12D-07. 2 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 5.74D-16 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 455 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.885 -14.069 168.876 -2.967 -1.697 148.869 249.807 -61.178 317.175 -5.987 -8.927 363.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1852.800S 2018-03-29T19:28:44.000+02:00 -88.28140 -18.76918 -18.75128 -18.75045 -10.00413 -9.95577 -9.94935 -9.93863 -9.93697 -9.92421 -9.92374 -9.92195 -9.92155 -9.92101 -9.91908 -9.90989 -7.87383 -5.89358 -5.89191 -5.89085 -0.96613 -0.95493 -0.86288 -0.79962 -0.76050 -0.72591 -0.70213 -0.69063 -0.68618 -0.65312 -0.59554 -0.56505 -0.55785 -0.54112 -0.49358 -0.47490 -0.45483 -0.44694 -0.43712 -0.43091 -0.42129 -0.41751 -0.41184 -0.40700 -0.39577 -0.38848 -0.38806 -0.37915 -0.36927 -0.36428 -0.34967 -0.34409 -0.33122 -0.32658 -0.32195 -0.31184 -0.30712 -0.24457 -0.24200 -0.23693 -0.22821 -0.22429 -0.22386 -0.20940 -0.08227 -0.06939 -0.05643 -0.04731 -0.02003 -0.01631 0.01877 0.05562 0.07112 0.07721 0.08044 0.09054 0.09652 0.11294 0.11924 0.12280 0.12502 0.12968 0.13140 0.13635 0.14480 0.14991 0.15729 0.16880 0.17067 0.18156 0.19412 0.19681 0.20282 0.21205 0.21867 0.22334 0.23351 0.23750 0.24443 0.24756 0.25679 0.26097 0.27082 0.27962 0.29469 0.29981 0.32292 0.32672 0.33528 0.34431 0.35480 0.35524 0.37198 0.37766 0.38728 0.39431 0.40726 0.40856 0.42573 0.43284 0.44124 0.44912 0.45844 0.46654 0.48347 0.49311 0.50540 0.51946 0.53151 0.54375 0.55676 0.57137 0.59863 0.60920 0.61552 0.63348 0.63893 0.66231 0.68393 0.70389 0.70956 0.73041 0.75348 0.75786 0.76263 0.77987 0.80358 0.82067 0.84031 0.86601 0.87212 0.88722 0.90876 0.91334 0.92807 0.94358 0.96013 0.98092 1.00756 1.02080 1.02219 1.03430 1.06110 1.07132 1.08025 1.09649 1.10428 1.11750 1.13889 1.17437 1.19106 1.23666 1.26989 1.31945 1.35029 1.35153 1.42875 1.48537 1.49881 1.67427 5.07366 5.10083 5.17565 7.31520 22.29731 22.45231 22.50343 22.52181 22.54284 22.54451 22.60632 22.62054 22.64373 22.66876 22.67634 22.76281 41.41467 41.44065 41.53189 191.54766 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.955193 -0.568080 -0.568674 -0.194376 -0.303581 -0.364386 -0.630262 0.457666 0.200615 -0.738803 -0.444088 -0.371245 -0.788018 -0.220820 -0.234766 -0.242992 0.222203 0.274155 0.254528 0.263157 0.277735 0.263228 0.293653 0.258824 0.235826 0.262378 0.259759 0.252308 0.241799 0.230044 0.233140 0.233882 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O C C C C C C C C C C C C 0.955193 -0.568080 -0.568674 -0.194376 -0.081378 0.164298 -0.089370 0.457666 0.200615 0.076901 -0.208262 -0.108868 -0.034152 0.009224 -0.001625 -0.009111 0.00000 1.66265666e+00 -1.94138955e+00 -2.04614219e+00 1.64885253e+02 -1.40689971e+01 1.68875561e+02 -2.96738673e+00 -1.69737424e+00 1.48869074e+02 -9.7339 -6.8567 -5.5244 -0.0009 0.0009 0.0013 9.7479 16.5463 32.6532 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 7.5270 16.3745 32.5962 40.1440 54.7785 69.5663 96.4879 120.2424 127.2422 142.5693 166.3141 190.2334 219.3471 238.8861 261.5215 294.0913 322.4721 342.9585 346.2552 404.0771 428.8536 470.8562 537.1356 569.0571 586.9969 598.4743 616.5328 624.9394 707.1086 742.0351 768.0957 790.6323 797.5246 857.5832 861.3018 879.3070 928.6453 939.2133 948.2395 963.7312 981.1140 989.4029 999.7376 1000.6227 1022.1005 1029.8605 1054.9306 1067.2334 1081.3501 1133.6467 1169.3260 1174.1962 1187.5538 1192.0621 1220.5499 1245.0562 1273.2192 1293.5663 1307.2910 1336.3819 1340.1802 1369.2697 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