Gaussian 09 GINC-KIMIK2033 CBGUSER 000264065 EM64L-G09RevD.01 6-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 266.2529999999999 0 1 AuxInfo=1/0/N:20,18,19,14,15,9,16,17,12,7,10,8,4,11,5,13,6,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1/rA:33SO1N2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s1;s4;s6s7;;s5;s2s8s11;s9;s12s14;s11;s11;s16;s17;s18s19;s7;s8;s8;s9;s10;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28159.inp" -scrdir="/scratch/" chk=000264065.chk nprocshared=4 mem=7GB #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 000264065 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 4 4 4 5 6 7 7 8 8 8 9 9 10 11 11 11 12 12 14 14 15 16 16 17 17 18 18 19 19 20 6 8 13 5 6 5 7 9 12 10 10 21 13 22 23 14 24 25 13 16 17 15 26 15 27 28 18 29 19 30 20 31 20 32 33 1.7597 1.8006 1.2083 1.3945 1.3269 1.4247 1.433 1.4274 1.4323 1.433 1.3708 1.0906 1.5111 1.115 1.1081 1.3735 1.0894 1.0889 1.4977 1.4015 1.4038 1.3721 1.0904 1.4263 1.089 1.0901 1.3974 1.0891 1.3973 1.0937 1.3995 1.0887 1.3983 1.089 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 7 3 3 4 1 1 3 4 4 10 1 1 1 13 13 22 4 4 14 6 6 7 13 13 16 5 5 15 2 2 8 9 9 15 12 12 14 11 11 18 11 11 19 16 16 20 17 17 20 18 18 19 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 6 7 9 9 4 12 12 3 10 10 10 21 21 13 22 23 22 23 23 14 24 24 7 25 25 16 17 17 15 26 26 8 11 11 15 27 27 14 28 28 18 29 29 19 30 30 20 31 31 20 32 32 19 33 33 104.9819 117.7849 118.2192 118.8899 122.8908 121.4357 118.6745 119.8898 119.0254 116.2396 124.7323 120.0527 118.8553 121.0918 109.0938 111.1429 107.6972 110.4675 111.879 106.5235 120.2715 118.7476 120.9809 117.7745 120.2265 121.9971 122.4416 117.7651 119.79 119.5503 118.3712 122.0784 121.7655 121.9268 116.3016 120.6074 120.7928 118.5998 120.7911 120.6368 118.572 119.9535 120.6016 119.4436 120.1282 119.3164 120.5548 120.1266 119.9208 119.9526 119.9304 119.9246 120.1445 120.0681 119.9317 120.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 8 8 6 6 6 6 6 5 5 7 7 9 9 5 5 9 9 5 5 7 7 3 3 4 4 1 1 3 3 4 4 21 21 1 1 22 22 23 23 4 4 24 24 16 16 17 17 13 13 17 17 13 13 16 16 5 5 26 26 9 9 27 27 11 11 29 29 11 11 30 30 16 16 31 31 17 17 32 32 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 8 8 8 5 5 6 6 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 10 13 22 23 4 12 1 10 3 12 3 12 10 21 10 21 14 24 14 24 15 26 15 26 7 25 7 25 6 25 6 25 2 11 2 11 2 11 15 27 15 27 2 8 2 8 18 29 18 29 19 30 19 30 14 28 14 28 12 28 12 28 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 -6.992 173.5888 -82.1577 39.889 156.2153 0.3245 -179.7589 -179.6291 -0.2631 -0.2212 179.8633 179.897 -0.0185 0.045 -179.7897 179.9217 0.087 -0.013 179.9366 -179.889 0.0607 -179.891 0.2196 0.0269 -179.8626 179.4753 -1.0177 0.0933 179.6003 0.0208 -179.4769 179.8518 0.354 -5.2339 173.8827 -127.6873 51.4294 113.8219 -67.0614 0.0361 179.9792 -179.9123 0.0307 -152.8826 28.0022 26.4676 -152.6475 179.6416 0.0639 0.3041 -179.2736 179.9938 -0.2862 -0.6381 179.082 -0.0041 -179.9582 179.8811 -0.073 -0.0278 179.9272 -179.9721 -0.0171 0.186 -179.8115 179.7686 -0.2289 0.4804 -179.7551 -179.2362 0.5283 -0.3453 179.7909 179.6522 -0.2116 0.0114 179.8751 -179.7526 0.1111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 198 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 9752 LenP2D= 30991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.44D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00306 0.00556 0.01521 0.01680 0.01697 0.01738 0.01766 0.01899 0.01945 0.01955 0.02021 0.02047 0.02067 0.02083 0.02091 0.02095 0.02098 0.02104 0.02112 0.02116 0.02124 0.02137 0.02167 0.02208 0.02263 0.02678 0.03370 0.05408 0.06295 0.11588 0.13974 0.15729 0.15957 0.15999 0.16000 0.16000 0.16001 0.16002 0.16004 0.16006 0.16011 0.16031 0.20738 0.21996 0.22003 0.22021 0.22387 0.22812 0.23359 0.23893 0.24262 0.24513 0.24782 0.25084 0.25349 0.25794 0.26097 0.26608 0.30746 0.32687 0.32773 0.33713 0.34386 0.34752 0.34767 0.34812 0.34864 0.34898 0.34928 0.34932 0.34949 0.34961 0.35088 0.36583 0.38579 0.39458 0.39501 0.40153 0.41408 0.41639 0.41702 0.43190 0.45108 0.45309 0.45812 0.46024 0.47852 0.48776 0.49916 0.50533 0.58819 0.99718 RFO step: Lambda=-8.16746936D-07. 1 2 0.00109878 0.00000063 0.00000518 0.00000517 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.46681 3.53600 2.38255 2.62608 2.52307 2.73666 2.71631 2.70149 2.70041 2.71831 2.62811 2.07132 2.89951 2.09973 2.08230 2.64341 2.07272 2.06722 2.84809 2.68655 2.68737 2.64418 2.06801 2.70300 2.06976 2.07044 2.66749 2.06926 2.66139 2.06942 2.67257 2.07014 2.67649 2.07010 2.07078 1.73950 2.07347 2.04944 2.08262 2.15112 2.12305 2.07863 2.08151 2.09228 2.03104 2.15980 2.09677 2.08625 2.10015 1.99429 1.82873 1.87153 1.90532 1.94936 1.90971 2.10143 2.07928 2.10247 2.06384 2.09569 2.12363 2.14613 2.05801 2.07903 2.09760 2.06100 2.12458 2.13461 2.10930 2.03912 2.09712 2.09825 2.08781 2.10608 2.09195 2.08516 2.09987 2.10418 2.07908 2.10329 2.05951 2.12038 2.09650 2.09290 2.09378 2.09468 2.09429 2.09422 2.09298 2.09444 2.09576 -0.09646 3.05658 -1.75266 0.33180 2.36021 0.00334 -3.13821 -3.13083 -0.00157 -0.00222 3.13933 3.14076 -0.00088 -0.00070 -3.13694 3.13945 0.00321 -0.00037 3.14077 -3.14050 0.00064 -3.14006 0.00464 0.00158 -3.13691 3.12837 -0.02097 -0.00129 3.13256 0.00237 -3.13135 3.13856 0.00484 0.17772 -2.98279 -1.86308 1.25959 2.30591 -0.85459 0.00094 3.14115 -3.14019 0.00002 3.03565 -0.08732 -0.09812 3.06210 -3.13469 -0.00520 -0.00101 3.12847 3.13883 -0.00057 0.00476 -3.13464 -0.00103 -3.14066 3.13734 -0.00228 -0.00024 3.13939 -3.14046 -0.00083 -0.00378 3.13704 -3.13344 0.00738 -0.00369 3.13864 3.13563 -0.00522 0.00488 -3.13848 -3.13594 0.00388 -0.00115 -3.14097 3.13970 -0.00012 -0.00001 -0.00008 0.00000 -0.00002 -0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00026 -0.00003 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00010 -0.00017 0.00002 -0.00002 -0.00001 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00007 -0.00007 0.00002 -0.00007 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00009 0.00012 0.00008 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00003 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 0.00035 0.00008 0.00006 -0.00011 -0.00007 0.00005 -0.00005 -0.00002 -0.00003 -0.00009 0.00003 0.00000 -0.00006 0.00042 -0.00011 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00006 0.00014 0.00000 -0.00002 0.00001 -0.00009 0.00008 0.00001 -0.00016 0.00023 -0.00006 0.00000 0.00002 -0.00002 -0.00016 -0.00049 0.00021 -0.00004 0.00023 0.00013 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00012 -0.00005 -0.00006 -0.00002 0.00004 -0.00003 -0.00023 -0.00005 0.00025 0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00003 0.00003 0.00001 -0.00005 0.00003 -0.00006 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00054 0.00021 -0.00049 -0.00086 -0.00090 0.00009 -0.00005 -0.00026 0.00008 -0.00016 -0.00002 -0.00010 0.00004 0.00004 0.00006 -0.00002 0.00000 0.00000 -0.00001 0.00006 0.00006 0.00008 0.00009 -0.00006 -0.00004 0.00014 0.00013 -0.00019 -0.00021 0.00012 0.00013 0.00010 0.00011 0.00269 0.00219 0.00338 0.00288 0.00310 0.00259 -0.00003 -0.00001 -0.00002 0.00000 -0.00104 -0.00054 -0.00105 -0.00056 -0.00015 -0.00015 -0.00013 -0.00013 0.00009 0.00006 0.00007 0.00005 0.00003 0.00003 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00012 0.00008 0.00012 0.00008 0.00001 -0.00005 0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00003 -0.00003 -0.00005 0.00003 0.00000 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-0.00014 -0.00008 0.00020 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00018 -0.00046 -0.00011 -0.00078 -0.00077 0.00010 -0.00013 -0.00025 0.00005 -0.00012 0.00012 -0.00005 0.00019 -0.00002 0.00010 -0.00010 0.00003 -0.00012 -0.00009 -0.00004 -0.00001 0.00009 0.00010 -0.00014 -0.00013 0.00010 0.00010 -0.00019 -0.00019 0.00017 0.00016 0.00004 0.00004 0.00192 0.00129 0.00291 0.00228 0.00246 0.00183 0.00000 0.00001 -0.00003 -0.00002 -0.00014 0.00047 0.00005 0.00067 0.00017 0.00008 -0.00003 -0.00011 -0.00018 -0.00015 0.00000 0.00003 0.00002 0.00005 0.00001 0.00004 0.00005 0.00002 0.00004 0.00001 0.00003 -0.00001 0.00012 0.00007 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 3.46686 3.53601 2.38260 2.62601 2.52301 2.73668 2.71631 2.70148 2.70038 2.71826 2.62811 2.07132 2.89943 2.10007 2.08220 2.64341 2.07272 2.06721 2.84811 2.68657 2.68739 2.64418 2.06801 2.70299 2.06975 2.07044 2.66748 2.06925 2.66137 2.06942 2.67257 2.07014 2.67648 2.07010 2.07078 1.73915 2.07357 2.04946 2.08260 2.15113 2.12296 2.07869 2.08153 2.09211 2.03123 2.15979 2.09679 2.08625 2.10013 1.99422 1.82805 1.87172 1.90517 1.94980 1.90992 2.10144 2.07929 2.10246 2.06380 2.09570 2.12366 2.14622 2.05793 2.07900 2.09758 2.06104 2.12456 2.13447 2.10922 2.03933 2.09713 2.09824 2.08782 2.10609 2.09192 2.08517 2.09988 2.10419 2.07905 2.10331 2.05948 2.12040 2.09650 2.09291 2.09378 2.09469 2.09429 2.09420 2.09298 2.09445 2.09575 -0.09664 3.05612 -1.75277 0.33102 2.35944 0.00344 -3.13834 -3.13108 -0.00152 -0.00234 3.13944 3.14071 -0.00069 -0.00073 -3.13684 3.13935 0.00324 -0.00049 3.14068 -3.14054 0.00063 -3.13997 0.00474 0.00144 -3.13704 3.12846 -0.02086 -0.00148 3.13238 0.00254 -3.13119 3.13860 0.00488 0.17964 -2.98149 -1.86018 1.26187 2.30838 -0.85276 0.00094 3.14116 -3.14022 -0.00001 3.03550 -0.08685 -0.09807 3.06277 -3.13452 -0.00512 -0.00105 3.12836 3.13864 -0.00072 0.00476 -3.13461 -0.00102 -3.14061 3.13735 -0.00224 -0.00019 3.13941 -3.14041 -0.00082 -0.00375 3.13703 -3.13333 0.00745 -0.00367 3.13867 3.13562 -0.00523 0.00487 -3.13849 -3.13590 0.00391 -0.00117 -3.14099 3.13968 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000034 0.004589 0.001099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.539646e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 4 4 4 5 6 7 7 8 8 8 9 9 10 11 11 11 12 12 14 14 15 16 16 17 17 18 18 19 19 20 6 8 13 5 6 5 7 9 12 10 10 21 13 22 23 14 24 25 13 16 17 15 26 15 27 28 18 29 19 30 20 31 20 32 33 1.8346 1.8712 1.2608 1.3897 1.3352 1.4482 1.4374 1.4296 1.429 1.4385 1.3907 1.0961 1.5344 1.1111 1.1019 1.3988 1.0968 1.0939 1.5071 1.4217 1.4221 1.3992 1.0943 1.4304 1.0953 1.0956 1.4116 1.095 1.4083 1.0951 1.4143 1.0955 1.4163 1.0954 1.0958 -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 = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 5 5 5 7 3 3 4 1 1 3 4 4 10 1 1 1 13 13 22 4 4 14 6 6 7 13 13 16 5 5 15 2 2 8 9 9 15 12 12 14 11 11 18 11 11 19 16 16 20 17 17 20 18 18 19 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 6 7 9 9 4 12 12 3 10 10 10 21 21 13 22 23 22 23 23 14 24 24 7 25 25 16 17 17 15 26 26 8 11 11 15 27 27 14 28 28 18 29 29 19 30 30 20 31 31 20 32 32 19 33 33 99.6663 118.8011 117.4244 119.3253 123.2503 121.6415 119.0967 119.2617 119.8789 116.3702 123.7474 120.1361 119.5336 120.3296 114.2644 104.7783 107.2308 109.1666 111.6901 109.4182 120.4033 119.1341 120.4625 118.2491 120.0742 121.6752 122.9639 117.915 119.1196 120.1836 118.0866 121.7295 122.304 120.8539 116.8331 120.1563 120.2209 119.6227 120.6696 119.8597 119.4707 120.3135 120.5606 119.1224 120.5099 118.001 121.489 120.1208 119.9146 119.9646 120.0164 119.9938 119.9897 119.9189 120.0028 120.0782 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 8 8 6 6 6 6 6 5 5 7 7 9 9 5 5 9 9 5 5 7 7 3 3 4 4 1 1 3 3 4 4 21 21 1 1 22 22 23 23 4 4 24 24 16 16 17 17 13 13 17 17 13 13 16 16 5 5 26 26 9 9 27 27 11 11 29 29 11 11 30 30 16 16 31 31 17 17 32 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 8 8 8 5 5 6 6 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 10 13 22 23 4 12 1 10 3 12 3 12 10 21 10 21 14 24 14 24 15 26 15 26 7 25 7 25 6 25 6 25 2 11 2 11 2 11 15 27 15 27 2 8 2 8 18 29 18 29 19 30 19 30 14 28 14 28 12 28 12 28 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 -5.5269 175.129 -100.4198 19.0106 135.2298 0.1912 -179.8061 -179.3835 -0.0902 -0.1272 179.8702 179.9522 -0.0505 -0.0403 -179.7332 179.877 0.1841 -0.0215 179.9527 -179.9373 0.0369 -179.912 0.2657 0.0906 -179.7317 179.2421 -1.2013 -0.074 179.4827 0.1359 -179.4133 179.8263 0.2772 10.1828 -170.901 -106.7469 72.1693 132.1192 -48.9646 0.0541 179.9747 -179.9197 0.0009 173.9297 -5.0032 -5.6217 175.4454 -179.6042 -0.2979 -0.0581 179.2482 179.8416 -0.0326 0.2725 -179.6017 -0.0592 -179.9463 179.7564 -0.1307 -0.0139 179.8737 -179.935 -0.0474 -0.2168 179.7389 -179.5331 0.4227 -0.2114 179.8311 179.6584 -0.2991 0.2797 -179.8217 -179.676 0.2226 -0.066 -179.9645 179.8915 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.2529999999999 AuxInfo=1/0/N:20,18,19,14,15,9,16,17,12,7,10,8,4,11,5,13,6,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1/rA:33SO1N2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s1;s4;s6s7;;s5;s2s8s11;s9;s12s14;s11;s11;s16;s17;s18s19;s7;s8;s8;s9;s10;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.820595 0.000000 2.668875 3.609897 0.000000 4.515293 5.503928 2.458989 0.000000 3.962206 4.712931 1.394495 1.424679 0.000000 1.759663 3.415991 1.326911 2.756391 2.330327 0.000000 3.989030 5.348234 2.830486 1.432981 2.452307 2.400758 0.000000 1.800593 2.380247 2.931945 5.309581 4.310215 2.824309 5.218532 0.000000 5.941532 6.758409 3.745101 1.427351 2.456000 4.182075 2.512409 6.657763 0.000000 2.716579 4.409254 2.445618 2.429018 2.793991 1.433040 1.370834 4.158545 3.750655 0.000000 4.108449 2.370051 4.340896 6.611897 5.422890 4.709176 6.848348 2.555812 7.760577 6.029045 0.000000 5.097269 5.443083 2.431665 2.472869 1.432329 3.633106 3.768610 5.023665 2.828059 4.226308 5.641566 0.000000 2.702875 1.208263 3.398969 5.643368 4.627182 3.439103 5.643005 1.511073 6.914865 4.691489 1.497737 5.205313 0.000000 6.702770 7.246988 4.202966 2.429093 2.808711 4.977346 3.756025 7.100648 1.373530 4.857766 7.887293 2.433247 7.278032 0.000000 6.340693 6.663511 3.682427 2.819287 2.423347 4.753228 4.251350 6.385217 2.432291 5.049179 6.918595 1.372068 6.519099 1.426346 0.000000 4.755019 3.599060 5.131733 7.524139 6.253673 5.535952 7.791584 2.987610 8.675967 6.926801 1.401480 6.366170 2.541533 8.731886 7.661781 0.000000 5.128597 2.846346 4.927509 6.923290 5.765180 5.432292 7.293893 3.785013 7.920743 6.649435 1.403761 5.795278 2.484476 7.921368 6.930191 2.426836 0.000000 6.136359 4.765475 6.255868 8.575797 7.245011 6.805515 8.979541 4.363511 9.624464 8.204388 2.423330 7.130729 3.814397 9.519996 8.339004 1.397396 2.796633 0.000000 6.430021 4.228894 6.087307 8.051430 6.825078 6.720264 8.549704 4.943448 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6.166354 5.115495 3.655003 6.063241 1.101907 7.503120 4.958738 2.814852 5.743722 2.195032 7.916774 7.135767 2.833076 4.155417 4.164950 5.153723 5.159662 7.054736 1.806353 0.000000 6.689144 8.054583 4.656036 2.184835 3.474973 4.884771 2.762494 7.496921 1.096839 4.143800 9.262128 3.943660 8.166533 2.171515 3.451005 9.651948 10.151577 10.834346 11.281598 11.598065 2.559234 6.844698 8.340711 0.000000 2.887031 5.141012 3.416795 3.456231 3.896497 2.200671 2.174523 4.592660 4.690143 1.093925 6.859536 5.325302 5.394744 5.901679 6.162964 7.518933 7.814632 8.922921 9.171271 9.667262 2.518704 4.683875 5.258597 4.882494 0.000000 5.208552 5.564118 2.631782 3.464292 2.170739 3.962510 4.634902 4.588238 3.940996 4.843779 5.479224 1.094343 5.067282 3.461776 2.183132 5.410106 6.432853 6.304161 7.202161 7.147225 5.606714 3.533544 5.303057 5.037798 5.908029 0.000000 7.916468 8.805276 5.331812 3.449330 3.942477 6.107562 4.685276 8.176893 2.167638 5.889818 9.501665 3.443625 8.732781 1.095268 2.189588 9.674528 10.334621 10.635874 11.240614 11.383012 4.879607 7.285053 8.999973 2.506188 6.842852 4.361199 0.000000 7.343905 7.789073 4.591862 3.936435 3.445098 5.767053 5.372662 7.026837 3.438076 6.152221 7.907055 2.164447 7.473711 2.188234 1.095631 7.860043 8.723695 8.628418 9.423565 9.381753 6.018660 5.997221 7.770704 4.348614 7.237125 2.520334 2.510770 0.000000 4.445846 4.064352 4.623976 7.055789 5.719052 5.114169 7.379190 2.616451 8.192668 6.545812 2.191622 5.792123 2.816897 8.221994 7.120109 1.095007 3.450578 2.167046 3.923961 3.434615 8.456814 2.517294 2.287415 9.184472 7.096554 4.979611 9.231621 7.454095 0.000000 5.361871 2.461165 6.018604 8.087002 7.042086 6.144735 8.159362 4.187134 9.217021 7.275765 2.164226 7.339376 2.666893 9.423395 8.551910 3.433038 1.095091 3.921040 2.189481 3.449132 9.085828 4.677571 4.616152 10.060465 7.596412 6.781130 10.397668 8.979211 4.342780 0.000000 6.879319 5.836418 6.892360 9.231372 7.820472 7.524277 9.713657 5.021892 10.231364 8.962575 3.449137 7.575200 4.746289 10.027594 8.760924 2.175996 3.921734 1.095472 3.443125 2.178953 10.804545 4.921768 4.657761 11.278590 9.545738 6.586028 10.946227 8.835022 2.490833 5.016480 0.000000 7.532724 4.885401 7.924427 10.071845 8.862559 8.289576 10.350676 6.017171 11.098332 9.540537 3.449264 8.840262 4.683595 11.061510 9.984629 3.924525 2.173921 3.442948 1.095449 2.181071 11.336314 6.330656 6.167693 12.033464 9.955231 8.057987 11.972983 10.177384 5.019395 2.528022 4.348099 0.000000 8.119580 6.151530 8.266190 10.545996 9.176752 8.833561 10.994840 6.322263 11.527971 10.226781 3.934661 8.933049 5.440708 11.318029 10.068932 3.441022 3.439216 2.179642 2.182320 1.095808 12.060367 6.415777 6.176298 12.555710 10.755449 7.970603 12.209182 10.108493 4.336423 4.358368 2.509370 2.513093 0.000000 0.5738737 0.1489118 0.1274433 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= 223 223 223 223 223 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 9544 LenP2D= 30202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.91D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 223 223 223 223 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1182.18859763822 -1182.21353432267 -0.024936684453 -1182.42521914199 -0.211684819318 -1182.44304512079 -0.017825978796 -1182.50523034995 -0.062185229161 -1182.50838158978 -0.003151239835 -1182.50883339354 -0.000451803759 -1182.50886318552 -0.000029791972 -1182.50888123558 -0.000018050068 -1182.50925630240 -0.000375066819 -1182.50925665175 -0.000000349344 -1182.50925679426 -0.000000142511 -1182.50925727523 -0.000000480969 -1182.50925732037 -0.000000045139 -1182.50925732178 -0.000000001415 -1182.50925732205 -0.000000000268 -1182.50925732208 -0.000000000029 -1182.50925732206 0.000000000015 -1182.50925732 18 1.178490833254e+03 -5.752766968486e+03 1.901152802764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.12106250e-02 8.10738580e-01 -6.80040335e-01 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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003058785 -0.047495387 -0.005899227 0.022265442 -0.013283164 0.072093062 0.003456900 0.015326447 -0.001174454 0.009984871 0.000209085 0.003171027 -0.016246176 0.001487224 -0.005690049 0.004695977 0.007231030 0.000331272 0.011107328 0.007524128 0.001499642 -0.005372323 0.011928587 -0.020370025 0.001528689 -0.016565957 0.004265516 -0.006457701 -0.007573511 -0.000354775 0.007837842 -0.006127033 0.003653113 -0.013939779 -0.014950194 -0.001043603 -0.032250601 0.023081924 -0.055166132 0.001142907 0.017633595 -0.003587691 0.013384818 0.014003929 0.001111617 0.000506939 -0.003638311 -0.008309885 0.003293031 0.002985739 0.010870490 -0.006127944 -0.000867153 -0.008283956 0.001269430 0.005438247 0.008439241 -0.008593542 0.007287482 -0.002584647 0.002896115 -0.001961528 0.001452910 0.000668965 -0.003905618 0.005896433 0.002228462 -0.000903266 0.002757941 0.004662442 -0.001304560 0.001763112 -0.000279138 -0.003201805 0.000714329 -0.002511376 -0.000213030 -0.000735657 0.003948637 0.002201704 0.000760806 -0.001157297 0.003635532 -0.001202426 0.000308662 -0.002776909 -0.003308236 0.001215144 -0.001203805 0.000188606 -0.002962583 -0.000174439 -0.003555135 -0.000517805 0.003283435 0.002885715 -0.003045121 0.002887579 -0.000588933 0.072093062 0.012993986 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1182.52544286795 -1182.52578620264 -0.000343334691 -1182.52578270215 0.000003500493 -1182.52578785210 -0.000005149946 -1182.52591295133 -0.000125099236 -1182.52591300438 -0.000000053048 -1182.52591318945 -0.000000185069 -1182.52591342343 -0.000000233985 -1182.52591348396 -0.000000060525 -1182.52591348502 -0.000000001060 -1182.52591348512 -0.000000000104 -1182.52591348518 -0.000000000053 -1182.52591348518 -0.000000000005 -1182.52591349 13 1.177484918059e+03 -5.672401747966e+03 1.861543674707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.093544 -18.755476 -14.005165 -9.993797 -9.973341 -9.951407 -9.930692 -9.930524 -9.928623 -9.927216 -9.925256 -9.924402 -9.923538 -9.921086 -9.919005 -9.917957 -9.917505 -9.916696 -9.915982 -9.911415 -7.694706 -5.718003 -5.712689 -5.704133 -0.952162 -0.880045 -0.790444 -0.782462 -0.743792 -0.735215 -0.704885 -0.688893 -0.682960 -0.678551 -0.631571 -0.586697 -0.575394 -0.561016 -0.551993 -0.546896 -0.500139 -0.484200 -0.470168 -0.465972 -0.448281 -0.425766 -0.421264 -0.412581 -0.409221 -0.402166 -0.396527 -0.388369 -0.385980 -0.378888 -0.370065 -0.361745 -0.355924 -0.341460 -0.327075 -0.322258 -0.319048 -0.317946 -0.315181 -0.310215 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74106 1.22731 0.97838 1.00679 1.08562 0.85371 1.78867 1.79661 1.80967 0.21213 0.21135 0.20918 0.57827 0.67391 0.84260 0.28746 0.56549 0.88298 1.13256 0.85912 0.97933 0.86402 1.19319 1.08166 1.08565 0.39924 0.37051 0.22969 1.15963 0.83041 0.87295 0.75134 1.08833 0.96113 0.90754 0.22774 -0.06388 0.28483 1.17433 0.81392 0.75707 0.41065 0.91139 0.90657 0.79812 -0.22058 -0.11194 0.16347 1.17438 0.81386 0.76533 0.39720 0.86676 0.90957 0.80227 0.14174 0.00134 0.18374 1.17442 0.81406 0.75800 0.59094 0.88455 0.87389 0.79376 0.09077 0.08337 0.23996 1.17442 0.81402 0.75919 0.52635 0.93861 0.90437 0.75924 0.15314 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0.75975 0.52885 0.87601 0.80338 0.91286 0.16997 0.20909 -0.02624 0.51423 0.23998 0.48683 0.19169 0.50613 0.22116 0.51497 0.25052 0.51227 0.24159 0.51281 0.23088 0.51555 0.25359 0.51536 0.25272 0.51790 0.23581 0.50945 0.21233 0.51545 0.25343 0.51515 0.25076 0.51529 0.25092 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.248815 -0.194973 -0.020021 0.397007 -0.056173 -0.303743 -0.288540 -0.837375 -0.387044 -0.160218 0.292406 -0.327626 0.208391 -0.251113 -0.216103 -0.333767 -0.342342 -0.243243 -0.225297 -0.222267 0.245785 0.321473 0.272709 0.234507 0.246147 0.256315 0.230851 0.231914 0.246296 0.278226 0.231120 0.234085 0.233797 0.00000 1.60145144e-01 7.93565704e-01 -9.38982108e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4070 2.0170 -2.3867 3.1512 -90.1223 -117.9690 -126.2206 -7.8004 6.8943 -1.0481 21.3150 -6.5317 -14.7833 -7.8004 6.8943 -1.0481 21.5548 48.6945 -30.6558 26.5165 59.1685 12.1716 -28.1398 23.0959 -15.6740 -20.7067 -7654.5119 -1921.3186 -652.1658 -193.7692 257.2186 135.0342 106.1797 238.1462 186.3727 -1582.8039 -1529.2240 -446.7473 6.3150 80.4228 -16.6714 0 -1182.5259135 3.775E-9 6.157E-5 15.8471643,-4.8561335,-10.9910308,-5.7993945,5.1257105,-0.7792503 C01 [X(C17H13N1O1S1)] 0.1601451 0.7935657 -0.9389821 @ 0.000029734 0.000110354 -0.000063965 0.000041257 0.000057499 -0.000002031 0.000098586 -0.000065822 0.000005742 -0.000026032 -0.000002196 0.000000036 -0.000018693 0.000053275 -0.000005885 -0.000058228 0.000012848 -0.000031406 -0.000008866 -0.000009809 -0.000005117 -0.000327186 -0.000293502 0.000042483 -0.000001747 0.000014576 0.000001356 0.000019907 0.000031160 0.000033573 -0.000007833 0.000017268 -0.000011907 -0.000005336 -0.000019059 -0.000009279 -0.000021325 -0.000089572 0.000011184 0.000005210 -0.000002366 0.000001041 -0.000003005 -0.000003360 -0.000006809 -0.000015606 0.000004559 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AuxInfo=1/0/N:20,18,19,14,15,9,16,17,12,7,10,8,4,11,5,13,6,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1/rA:33SO1N2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s1;s4;s6s7;;s5;s2s8s11;s9;s12s14;s11;s11;s16;s17;s18s19;s7;s8;s8;s9;s10;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000264065 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H13NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.2529999999999 0 1 AuxInfo=1/0/N:20,18,19,14,15,9,16,17,12,7,10,8,4,11,5,13,6,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1/rA:33SO1N2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s1;s4;s6s7;;s5;s2s8s11;s9;s12s14;s11;s11;s16;s17;s18s19;s7;s8;s8;s9;s10;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29078.inp" -scrdir="/scratch/" chk=000264065-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264065 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000369 0.000072 0.088105 0.029998 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.795388e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1450.8472070621 234 544 234 73 73 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.2529999999999 AuxInfo=1/0/N:20,18,19,14,15,9,16,17,12,7,10,8,4,11,5,13,6,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1/rA:33SO1N2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s1;s4;s6s7;;s5;s2s8s11;s9;s12s14;s11;s11;s16;s17;s18s19;s7;s8;s8;s9;s10;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.054538 0.000000 2.754756 4.027005 0.000000 4.626879 6.034765 2.477881 0.000000 4.050349 5.170480 1.389664 1.448178 0.000000 1.834560 3.840210 1.335152 2.793331 2.345541 0.000000 4.087370 5.877974 2.840754 1.437407 2.465938 2.428381 0.000000 1.871170 2.451831 2.899932 5.315086 4.266122 2.831902 5.248408 0.000000 6.055257 7.297526 3.765826 1.429567 2.483704 4.221025 2.522530 6.655650 0.000000 2.789099 4.883108 2.446568 2.451031 2.803851 1.438466 1.390733 4.191901 3.778225 0.000000 4.260423 2.410417 4.781673 7.145643 5.923361 5.069172 7.324516 2.591023 8.330374 6.415489 0.000000 5.179770 5.848794 2.429926 2.482402 1.428993 3.645643 3.775172 4.953600 2.846826 4.232839 6.163381 0.000000 2.866218 1.260793 3.724491 6.036609 4.970889 3.746615 6.023206 1.534352 7.315472 5.022913 1.507143 5.518142 0.000000 6.831638 7.766375 4.236781 2.454475 2.847317 5.031990 3.789506 7.088361 1.398832 4.904696 8.479418 2.458787 7.671710 0.000000 6.456185 7.120488 3.709618 2.840875 2.451631 4.796803 4.277038 6.346173 2.452136 5.084082 7.488517 1.399242 6.871812 1.430367 0.000000 4.839056 3.705517 5.104648 7.528539 6.193634 5.571512 7.844034 2.980595 8.659560 6.994870 1.421663 6.242982 2.573768 8.673394 7.556081 0.000000 5.362519 2.827207 5.888440 8.112372 6.938561 6.154441 8.290877 3.885220 9.240330 7.414509 1.422098 7.116538 2.510112 9.352686 8.365119 2.451772 0.000000 6.247200 4.866262 6.389681 8.758540 7.378291 6.948408 9.170931 4.391554 9.808856 8.375236 2.457529 7.240513 3.859129 9.686605 8.473008 1.411577 2.826270 0.000000 6.658346 4.234649 7.030960 9.264785 8.013728 7.422443 9.554790 5.047413 10.325242 8.727068 2.457520 8.006722 3.815561 10.300016 9.202895 2.829077 1.408347 2.450375 0.000000 7.036527 5.080191 7.249473 9.557644 8.210738 7.768186 9.952213 5.253512 10.587359 9.154776 2.838854 8.064652 4.344998 10.456009 9.254609 2.448740 2.446457 1.414265 1.416341 0.000000 4.951254 6.774886 3.936838 2.195639 3.465263 3.433554 1.096095 6.262903 2.772109 2.162198 8.355336 4.670104 7.014882 4.162212 4.938619 8.916943 9.282084 10.251917 10.569802 11.012348 0.000000 2.407605 3.082483 2.195823 4.670628 3.461032 2.610648 4.872101 1.111130 5.924338 4.047381 2.949480 3.969841 2.169866 6.210463 5.368160 3.058571 4.277471 4.412348 5.328991 5.386179 5.944935 0.000000 2.436597 3.238481 3.766165 6.166354 5.115495 3.655004 6.063241 1.101907 7.503120 4.958738 2.814851 5.743722 2.195032 7.916774 7.135767 2.833075 4.155417 4.164950 5.153723 5.159663 7.054736 1.806353 0.000000 6.689144 8.054583 4.656036 2.184834 3.474973 4.884770 2.762493 7.496921 1.096838 4.143800 9.262127 3.943660 8.166532 2.171516 3.451005 9.651947 10.151577 10.834346 11.281598 11.598066 2.559234 6.844698 8.340710 0.000000 2.887031 5.141011 3.416795 3.456231 3.896497 2.200671 2.174522 4.592660 4.690143 1.093924 6.859536 5.325302 5.394743 5.901679 6.162963 7.518933 7.814631 8.922921 9.171271 9.667262 2.518704 4.683875 5.258597 4.882493 0.000000 5.208552 5.564118 2.631782 3.464292 2.170739 3.962510 4.634902 4.588238 3.940997 4.843780 5.479224 1.094344 5.067282 3.461776 2.183132 5.410105 6.432853 6.304161 7.202161 7.147225 5.606714 3.533544 5.303057 5.037799 5.908029 0.000000 7.916468 8.805276 5.331812 3.449329 3.942477 6.107562 4.685276 8.176894 2.167638 5.889818 9.501664 3.443625 8.732781 1.095268 2.189588 9.674528 10.334621 10.635874 11.240615 11.383013 4.879607 7.285052 8.999973 2.506188 6.842852 4.361199 0.000000 7.343906 7.789073 4.591861 3.936435 3.445097 5.767053 5.372661 7.026837 3.438076 6.152222 7.907054 2.164446 7.473710 2.188234 1.095631 7.860042 8.723694 8.628418 9.423564 9.381753 6.018660 5.997220 7.770703 4.348615 7.237124 2.520334 2.510771 0.000000 4.445845 4.064352 4.623976 7.055789 5.719052 5.114169 7.379189 2.616451 8.192668 6.545813 2.191621 5.792123 2.816897 8.221994 7.120109 1.095007 3.450578 2.167047 3.923961 3.434615 8.456814 2.517294 2.287414 9.184472 7.096554 4.979612 9.231622 7.454095 0.000000 5.361870 2.461165 6.018604 8.087001 7.042086 6.144735 8.159362 4.187134 9.217021 7.275765 2.164226 7.339376 2.666893 9.423395 8.551910 3.433038 1.095091 3.921040 2.189481 3.449133 9.085828 4.677571 4.616151 10.060464 7.596411 6.781130 10.397668 8.979211 4.342780 0.000000 6.879319 5.836418 6.892359 9.231373 7.820472 7.524278 9.713656 5.021892 10.231364 8.962575 3.449137 7.575200 4.746289 10.027594 8.760924 2.175996 3.921734 1.095472 3.443125 2.178953 10.804545 4.921768 4.657761 11.278589 9.545738 6.586027 10.946227 8.835022 2.490833 5.016480 0.000000 7.532724 4.885401 7.924426 10.071846 8.862559 8.289577 10.350676 6.017172 11.098333 9.540537 3.449265 8.840262 4.683596 11.061510 9.984629 3.924525 2.173921 3.442948 1.095448 2.181072 11.336314 6.330656 6.167693 12.033464 9.955231 8.057987 11.972983 10.177384 5.019395 2.528022 4.348099 0.000000 8.119580 6.151530 8.266190 10.545996 9.176752 8.833561 10.994839 6.322263 11.527972 10.226782 3.934661 8.933049 5.440708 11.318029 10.068932 3.441023 3.439216 2.179642 2.182319 1.095808 12.060367 6.415777 6.176298 12.555710 10.755449 7.970603 12.209183 10.108492 4.336423 4.358369 2.509369 2.513092 0.000000 C17H13NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.2529999999999 AuxInfo=1/0/N:20,18,19,14,15,9,16,17,12,7,10,8,4,11,5,13,6,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1/rA:33SO1N2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s1;s4;s6s7;;s5;s2s8s11;s9;s12s14;s11;s11;s16;s17;s18s19;s7;s8;s8;s9;s10;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5738737 0.1489118 0.1274433 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= 11325 NPrTT= 57749 LenC2= 9544 LenP2D= 30202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.91D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 223 223 223 223 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1182.21985398258 -1182.20372329445 0.016130688125 -1182.43027557088 -0.226552276429 -1182.39875127217 0.031524298706 -1182.51476609977 -0.116014827594 -1182.52399929358 -0.009233193809 -1182.52574471836 -0.001745424783 -1182.52583498335 -0.000090264990 -1182.52589105445 -0.000056071103 -1182.52588984783 0.000001206625 -1182.52588944086 0.000000406967 -1182.52589023392 -0.000000793062 -1182.52589037033 -0.000000136405 -1182.52589044869 -0.000000078368 -1182.52589045240 -0.000000003705 -1182.52589045262 -0.000000000224 -1182.52589045266 -0.000000000034 -1182.52589045266 0.000000000001 -1182.52589045 18 1.177485053409e+03 -5.672401751522e+03 1.861543600598e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500062. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 6.74D+02 1.42D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.57D+02 2.31D+00. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 9.92D-01 9.75D-02. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 6.26D-04 2.12D-03. 82 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.43D-07 3.40D-05. 16 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.95D-11 3.69D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 3.32D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 497 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.098 3.451 228.195 17.034 -11.348 133.090 508.001 8.630 516.751 52.640 -45.927 272.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2384.900S Tue Mar 6 03:11:11 2018 -88.09355 -18.75547 -14.00518 -9.99379 -9.97336 -9.95142 -9.93070 -9.93053 -9.92863 -9.92720 -9.92526 -9.92439 -9.92352 -9.92107 -9.91899 -9.91797 -9.91751 -9.91668 -9.91599 -9.91142 -7.69471 -5.71801 -5.71270 -5.70414 -0.95216 -0.88005 -0.79043 -0.78247 -0.74380 -0.73522 -0.70488 -0.68889 -0.68296 -0.67856 -0.63157 -0.58670 -0.57539 -0.56101 -0.55199 -0.54690 -0.50013 -0.48420 -0.47017 -0.46596 -0.44829 -0.42576 -0.42127 -0.41257 -0.40922 -0.40217 -0.39653 -0.38837 -0.38598 -0.37890 -0.37007 -0.36174 -0.35592 -0.34145 -0.32707 -0.32226 -0.31906 -0.31795 -0.31518 -0.31021 -0.28853 -0.28206 -0.25017 -0.24159 -0.23806 -0.22060 -0.21859 -0.20531 -0.19362 -0.09705 -0.08737 -0.05331 -0.05039 -0.02610 -0.01213 0.00297 0.02943 0.03443 0.08951 0.09533 0.09803 0.10778 0.11242 0.11900 0.12157 0.12319 0.12894 0.13050 0.13647 0.14877 0.15374 0.15817 0.16469 0.17365 0.18224 0.19852 0.20786 0.20978 0.21604 0.22030 0.22835 0.23492 0.23737 0.25179 0.25474 0.26097 0.26477 0.27386 0.27783 0.28976 0.29648 0.30637 0.31317 0.31709 0.32119 0.32709 0.33438 0.33935 0.34469 0.34745 0.35055 0.35207 0.35751 0.36532 0.36580 0.36709 0.37177 0.37778 0.38345 0.38585 0.39553 0.39787 0.40146 0.40476 0.41109 0.41337 0.41965 0.42356 0.42924 0.43784 0.44667 0.45723 0.46086 0.47255 0.47567 0.48603 0.51432 0.52053 0.52333 0.53775 0.57040 0.57186 0.58417 0.58832 0.60180 0.61294 0.61503 0.61618 0.62376 0.63264 0.65488 0.65861 0.67665 0.69368 0.69682 0.72009 0.73616 0.74326 0.75655 0.78589 0.80244 0.82578 0.84539 0.85928 0.89800 0.90145 0.91952 0.93046 0.93261 0.95192 0.95486 0.96233 0.96754 0.97211 0.99496 1.01532 1.03647 1.04457 1.08988 1.11199 1.11438 1.12263 1.13565 1.16184 1.18317 1.19139 1.20332 1.27068 1.28608 1.31924 1.33925 1.39036 1.44647 1.47353 1.48612 1.66628 5.14027 5.14756 5.26689 7.49827 22.26761 22.29027 22.44761 22.49114 22.52471 22.54135 22.56594 22.57253 22.57835 22.60796 22.65563 22.66254 22.67200 22.67643 22.72963 22.76131 22.76528 31.55706 41.54105 191.76004 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.248829 -0.195074 -0.019771 0.397018 -0.056531 -0.304027 -0.288545 -0.837382 -0.386985 -0.160118 0.292599 -0.327509 0.208599 -0.251071 -0.216056 -0.333736 -0.342512 -0.243286 -0.225310 -0.222294 0.245772 0.321482 0.272707 0.234501 0.246126 0.256290 0.230839 0.231910 0.246283 0.278262 0.231132 0.234063 0.233794 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O N C C C C C C C C C C C C C C C C C 0.248829 -0.195074 -0.019771 0.397018 -0.056531 -0.304027 -0.042773 -0.243193 -0.152484 0.086007 0.292599 -0.071219 0.208599 -0.020233 0.015854 -0.087453 -0.064250 -0.012154 0.008753 0.011500 0.00000 1.89522641e-01 9.96173742e-01 -7.13157957e-01 2.95097831e+02 3.45099334e+00 2.28194874e+02 1.70340116e+01 -1.13482011e+01 1.33090399e+02 -9.9270 -7.8754 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