Gaussian 09 GINC-KIMIK2067 CBGUSER 000262223 EM64L-G09RevD.01 7-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 228.1835999999999 0 1 AuxInfo=1/0/N:10,11,16,15,8,9,12,13,14,7,6,5,2,3,4,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,11.2,13.1,15.1/rA:30SO1OO1NN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s2s5s8;s3s4s9;s1s5s6;s1;s6s15;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s3;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9793.inp" -scrdir="/scratch/" chk=000262223.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 000262223 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 15 16 14 15 12 13 28 13 12 14 27 14 16 8 9 10 11 12 17 18 13 19 20 21 22 23 24 25 26 16 29 30 1.8038 1.7411 1.2075 1.3776 0.9943 1.2124 1.4367 1.397 1.0231 1.3184 1.4129 1.5558 1.5522 1.5343 1.5371 1.5077 1.1083 1.1211 1.4897 1.1122 1.1241 1.0951 1.095 1.1012 1.0974 1.096 1.0953 1.3629 1.0757 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 13 12 12 14 14 8 8 8 9 9 10 7 7 7 12 12 17 7 7 7 13 13 19 7 7 7 21 21 22 7 7 7 24 24 25 2 2 5 3 3 4 1 1 5 1 1 16 6 6 15 1 3 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 15 28 14 27 27 16 9 10 11 10 11 11 12 17 18 17 18 18 13 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 8 8 4 9 9 5 6 6 16 29 29 15 30 30 89.5867 112.8353 124.0789 119.7823 116.1387 111.4649 110.1601 110.1633 108.2852 108.5534 109.7187 109.9554 113.7794 108.594 108.3439 111.1472 108.9893 105.6346 113.9057 110.2139 109.1379 110.3151 108.7268 104.0603 111.9298 111.8014 111.6252 107.115 107.0621 107.0057 112.0205 111.41 111.7996 107.2373 107.2505 106.8292 120.9141 126.8687 112.1752 118.9509 109.9126 131.134 118.1447 112.611 129.242 110.0837 121.3967 128.5196 116.2328 116.678 127.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 28 28 14 14 27 27 12 12 27 27 16 16 14 14 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 17 17 18 18 7 7 19 19 20 20 1 1 29 29 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 14 14 15 15 13 13 12 12 12 12 14 14 14 14 14 14 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 5 6 16 29 4 9 2 8 2 8 1 6 1 6 1 5 15 30 12 17 18 12 17 18 12 17 18 13 19 20 13 19 20 13 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 5 2 5 2 5 3 4 3 4 3 4 6 30 6 30 179.2509 -0.2487 1.0111 -178.912 1.6737 -177.8168 -10.695 171.506 169.1863 -8.6128 145.8798 -34.7168 -34.0055 145.398 -0.5681 -179.9984 1.4339 -179.2869 -62.1791 173.4756 59.2008 57.5499 -66.7954 178.9298 177.8308 53.4855 -60.7893 -61.6973 173.6991 60.0078 177.6024 52.9988 -60.6925 57.4223 -67.1814 179.1274 176.7668 56.5863 -63.2432 -62.5349 177.2846 57.4551 57.4979 -62.6825 177.488 55.977 176.1042 -64.4398 -64.2891 55.8382 175.2942 176.3876 -63.4852 55.9708 14.8108 -167.5496 137.7698 -44.5906 -106.2092 71.4304 -150.4431 30.1489 -25.8936 154.6984 87.6245 -91.7835 -1.5977 179.2096 178.3184 -0.8743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41418 LenC2= 7271 LenP2D= 23589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.60D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00275 0.00315 0.00564 0.00720 0.00940 0.01160 0.01463 0.01581 0.01680 0.01963 0.01998 0.02171 0.02350 0.03378 0.03726 0.03833 0.04257 0.04489 0.04854 0.05048 0.05196 0.05401 0.05443 0.05469 0.05577 0.05601 0.05844 0.09808 0.10024 0.11307 0.13474 0.13557 0.14524 0.14964 0.15934 0.16000 0.16003 0.16005 0.16016 0.16036 0.16041 0.16255 0.16307 0.17287 0.21369 0.22731 0.23830 0.24057 0.24369 0.25032 0.25434 0.26165 0.26942 0.27315 0.28623 0.29320 0.29634 0.30784 0.31257 0.31428 0.31768 0.32465 0.32835 0.33632 0.34008 0.34141 0.34196 0.34236 0.34489 0.34678 0.35054 0.36643 0.39957 0.41671 0.43799 0.44417 0.46819 0.48899 0.49507 0.52186 0.57593 0.95073 1.00005 RFO step: Lambda=-5.73379817D-07. 1 2 3 0.00144962 0.00000217 0.00000000 0.00000129 0.00000028 0.00000028 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 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 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 3.53952 3.39294 2.37397 2.65118 1.88286 2.37261 2.68636 2.64105 1.93225 2.48752 2.64632 2.94584 2.94460 2.93412 2.93550 2.89979 2.09579 2.09554 2.86011 2.08906 2.09436 2.09029 2.09089 2.08447 2.08736 2.09013 2.09056 2.61517 2.05510 2.06035 1.50900 1.90255 2.20047 2.03430 2.04608 1.95473 1.95273 1.92579 1.87960 1.87994 1.92148 1.90414 2.03078 1.88976 1.88885 1.89300 1.88416 1.87144 2.03008 1.91820 1.89684 1.88000 1.87215 1.85888 1.92859 1.92885 1.94234 1.87906 1.89182 1.89140 1.94679 1.92709 1.93098 1.89021 1.88836 1.87836 2.13612 2.19594 1.95089 2.10826 1.93358 2.24109 2.07368 1.98724 2.22194 1.93828 2.09826 2.24654 2.03507 2.06902 2.17881 -3.13039 -0.01430 0.02435 -3.10271 0.03088 -3.08845 -0.04318 3.12090 3.02272 -0.09638 2.47659 -0.63567 -0.58886 2.58207 0.00011 3.11361 0.02050 3.13755 -1.04735 3.09963 1.07651 1.04538 -1.09083 -3.11395 3.12202 0.98581 -1.03731 -1.06497 3.07684 1.04888 3.09883 0.95745 -1.07051 1.02443 -1.11694 3.13828 3.05999 0.98196 -1.12044 -1.08710 3.11806 1.01566 0.99835 -1.07967 3.10111 1.01246 3.11513 -1.09050 -1.12079 0.98187 3.05943 3.10288 -1.07764 0.99991 0.19216 -2.97285 2.32668 -0.83834 -1.93417 1.18400 -2.81197 0.35404 -0.65075 2.51526 1.34429 -1.77289 -0.03150 3.13637 3.09400 -0.02132 -0.00021 0.00002 -0.00014 -0.00011 -0.00001 -0.00017 -0.00014 -0.00001 0.00002 0.00003 -0.00007 -0.00007 -0.00005 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00014 0.00001 0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00008 -0.00003 0.00000 0.00000 -0.00002 0.00006 -0.00002 -0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00011 0.00001 0.00003 0.00006 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 -0.00003 -0.00004 0.00007 0.00002 0.00001 -0.00003 -0.00005 -0.00006 0.00007 0.00002 0.00004 -0.00005 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00004 0.00002 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00005 -0.00005 0.00004 -0.00006 0.00007 -0.00003 -0.00006 -0.00004 -0.00002 0.00001 0.00048 -0.00003 0.00004 0.00001 -0.00003 0.00004 0.00003 0.00002 -0.00001 -0.00010 0.00001 0.00002 -0.00013 0.00006 -0.00002 0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00007 0.00000 -0.00006 0.00010 -0.00003 0.00014 -0.00008 0.00011 -0.00007 0.00011 -0.00015 0.00008 0.00011 -0.00001 -0.00002 -0.00006 0.00001 -0.00005 -0.00015 0.00005 0.00008 0.00009 -0.00005 -0.00002 0.00002 0.00001 0.00004 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00004 0.00002 -0.00007 0.00005 0.00000 0.00019 -0.00004 -0.00012 -0.00006 -0.00012 0.00017 0.00010 -0.00003 -0.00007 -0.00007 0.00001 0.00006 -0.00022 -0.00046 0.00060 0.00016 0.00078 -0.00086 -0.00072 0.00041 -0.00056 0.00057 -0.00023 0.00005 -0.00040 -0.00011 0.00019 -0.00008 0.00031 -0.00002 -0.00135 -0.00134 -0.00128 -0.00118 -0.00118 -0.00111 -0.00106 -0.00106 -0.00099 0.00024 0.00019 0.00013 0.00007 0.00002 -0.00004 -0.00001 -0.00006 -0.00012 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00003 -0.00004 -0.00004 -0.00004 0.00003 -0.00001 0.00001 0.00026 0.00023 0.00024 0.00017 0.00013 0.00015 0.00050 -0.00068 0.00052 -0.00066 0.00044 -0.00074 -0.00003 -0.00184 0.00000 -0.00180 0.00000 -0.00180 -0.00067 -0.00031 -0.00018 0.00017 -0.00169 0.00015 -0.00012 0.00000 0.00006 -0.00011 -0.00012 -0.00002 0.00004 0.00038 -0.00002 -0.00009 0.00014 -0.00007 0.00002 -0.00002 -0.00001 0.00001 -0.00006 -0.00003 0.00003 -0.00006 -0.00006 -0.00001 -0.00005 -0.00006 -0.00005 -0.00013 -0.00008 0.00002 0.00022 -0.00013 0.00025 -0.00039 0.00009 -0.00046 0.00010 -0.00022 0.00010 -0.00013 0.00021 -0.00006 -0.00026 -0.00003 0.00006 -0.00001 0.00010 0.00018 -0.00005 -0.00003 -0.00014 0.00002 0.00000 0.00024 -0.00003 0.00001 -0.00010 0.00002 0.00005 0.00005 0.00005 0.00001 0.00003 0.00001 -0.00008 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3.53831 3.39306 2.37388 2.65119 1.88289 2.37253 2.68627 2.64104 1.93227 2.48779 2.64630 2.94577 2.94462 2.93410 2.93550 2.89979 2.09579 2.09556 2.86003 2.08906 2.09437 2.09025 2.09085 2.08447 2.08733 2.09009 2.09052 2.61508 2.05504 2.06036 1.50915 1.90241 2.20066 2.03402 2.04614 1.95441 1.95276 1.92568 1.87962 1.87991 1.92153 1.90417 2.03063 1.88972 1.88889 1.89293 1.88427 1.87157 2.02988 1.91822 1.89679 1.88010 1.87209 1.85910 1.92858 1.92887 1.94228 1.87907 1.89184 1.89143 1.94682 1.92709 1.93100 1.89022 1.88832 1.87835 2.13622 2.19584 1.95084 2.10808 1.93368 2.24121 2.07384 1.98750 2.22151 1.93800 2.09836 2.24673 2.03521 2.06903 2.17865 -3.13160 -0.01568 0.02569 -3.10212 0.03187 -3.08949 -0.04356 3.12207 3.02165 -0.09591 2.47684 -0.63525 -0.58790 2.58320 0.00112 3.11444 0.02060 3.13709 -1.04901 3.09820 1.07492 1.04364 -1.09234 -3.11562 3.12026 0.98428 -1.03900 -1.06447 3.07733 1.04913 3.09946 0.95807 -1.07013 1.02501 -1.11637 3.13861 3.06022 0.98218 -1.12023 -1.08692 3.11823 1.01582 0.99860 -1.07944 3.10134 1.01276 3.11545 -1.09018 -1.12057 0.98212 3.05967 3.10308 -1.07741 1.00014 0.19215 -2.97447 2.32645 -0.84017 -1.93422 1.18235 -2.80961 0.35417 -0.64842 2.51536 1.34689 -1.77251 -0.03266 3.13579 3.09366 -0.02107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000041 0.005432 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.008676e-06 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 1 1 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 15 16 14 15 12 13 28 13 12 14 27 14 16 8 9 10 11 12 17 18 13 19 20 21 22 23 24 25 26 16 29 30 1.873 1.7955 1.2562 1.4029 0.9964 1.2555 1.4216 1.3976 1.0225 1.3163 1.4004 1.5589 1.5582 1.5527 1.5534 1.5345 1.109 1.1089 1.5135 1.1055 1.1083 1.1061 1.1064 1.1031 1.1046 1.106 1.1063 1.3839 1.0875 1.0903 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 14 13 12 12 14 14 8 8 8 9 9 10 7 7 7 12 12 17 7 7 7 13 13 19 7 7 7 21 21 22 7 7 7 24 24 25 2 2 5 3 3 4 1 1 5 1 1 16 6 6 15 1 3 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 15 28 14 27 27 16 9 10 11 10 11 11 12 17 18 17 18 18 13 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 8 8 4 9 9 5 6 6 16 29 29 15 30 30 86.4594 109.0079 126.0779 116.5571 117.2316 111.9979 111.8832 110.3394 107.6929 107.7124 110.0928 109.0993 116.3554 108.2751 108.2231 108.4607 107.9544 107.2254 116.3149 109.905 108.681 107.7159 107.2661 106.5062 110.5 110.515 111.2882 107.6623 108.3934 108.3693 111.5431 110.4139 110.6371 108.3012 108.1951 107.6223 122.3904 125.8181 111.7775 120.7942 110.7861 128.4051 118.8132 113.8603 127.3077 111.0551 120.2217 128.717 116.6008 118.5463 124.8364 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 15 15 14 14 28 28 14 14 27 27 12 12 27 27 16 16 14 14 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 17 17 18 18 7 7 19 19 20 20 1 1 29 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 14 14 15 15 13 13 12 12 12 12 14 14 14 14 14 14 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 5 6 16 29 4 9 2 8 2 8 1 6 1 6 1 5 15 30 12 17 18 12 17 18 12 17 18 13 19 20 13 19 20 13 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 5 2 5 2 5 3 4 3 4 3 4 6 30 6 -179.3581 -0.8195 1.3951 -177.7724 1.769 -176.955 -2.4741 178.8146 173.1891 -5.5221 141.8983 -36.4213 -33.739 147.9414 0.0065 178.3965 1.1747 179.7683 -60.0085 177.5956 61.6796 59.8959 -62.5 -178.4159 178.8785 56.4825 -59.4334 -61.018 176.2901 60.0967 177.5498 54.858 -61.3355 58.6957 -63.9961 179.8104 175.3242 56.2623 -64.1965 -62.2863 178.6517 58.1929 57.2013 -61.8607 177.6805 58.0098 178.4836 -62.4813 -64.2167 56.2571 175.2922 177.7818 -61.7443 57.2907 11.0102 -170.3319 133.3088 -48.0332 -110.8198 67.8382 -161.114 20.2848 -37.2852 144.1136 77.0219 -101.5793 -1.8047 179.7005 177.2734 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 228.1835999999999 AuxInfo=1/0/N:10,11,16,15,8,9,12,13,14,7,6,5,2,3,4,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,11.2,13.1,15.1/rA:30SO1OO1NN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s2s5s8;s3s4s9;s1s5s6;s1;s6s15;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s3;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.463728 0.000000 8.279883 4.791268 0.000000 6.693266 4.087738 2.232608 0.000000 2.753655 2.303213 6.132775 4.598760 0.000000 2.611613 3.018603 7.703811 6.623538 2.453574 0.000000 6.549113 2.911664 3.685925 3.018406 3.829420 5.518115 0.000000 5.143493 2.432272 4.407066 2.982818 2.443907 4.514577 1.555787 0.000000 6.949177 2.945053 2.348406 2.462755 4.449135 5.924662 1.552159 2.548369 0.000000 6.922795 3.063740 4.799654 4.499310 4.243678 5.361630 1.534273 2.533783 2.505730 0.000000 7.638528 4.412392 3.976600 3.264610 4.938045 6.864251 1.537135 2.506767 2.526258 2.515265 0.000000 4.049675 1.207495 4.941223 3.724490 1.436728 3.111083 2.566204 1.507736 3.071324 3.015881 3.880698 0.000000 7.133342 3.770887 1.377618 1.212351 4.861874 6.619028 2.549992 3.057565 1.489712 3.862615 2.996533 3.703172 0.000000 1.803803 2.849768 7.155929 5.775035 1.397003 1.318396 5.036057 3.776268 5.510328 5.215821 6.255212 2.503020 5.978827 0.000000 1.741083 5.024028 9.291623 7.976670 3.852408 2.357116 7.504595 6.264848 7.835777 7.585025 8.751458 4.950851 8.225681 2.497953 0.000000 2.553116 4.310689 8.882516 7.792460 3.624748 1.412907 6.911343 5.859441 7.239506 6.762933 8.253839 4.450602 7.847665 2.257824 1.362861 0.000000 5.246074 3.226182 5.370204 3.837716 2.623297 4.714892 2.179115 1.108342 3.498827 2.815967 2.669874 2.169661 4.021952 3.946341 6.400444 6.037139 0.000000 5.215815 3.061534 4.046030 2.189300 2.797646 5.093011 2.185198 1.121065 2.763787 3.494631 2.731839 2.151756 2.675828 4.153162 6.541787 6.339073 1.776213 0.000000 7.976400 3.764796 2.415395 3.284905 5.460715 6.749449 2.199813 3.516597 1.112206 2.693807 2.835346 4.045582 2.146326 6.468719 8.762875 8.066434 4.350869 3.807536 0.000000 6.397590 2.177749 2.842198 3.006661 4.087182 5.190327 2.194694 2.783219 1.124055 2.744778 3.499225 2.703319 2.134940 4.929487 7.108317 6.443625 3.815103 3.119875 1.762937 0.000000 7.986305 3.938979 4.849913 4.984518 5.321371 6.329239 2.192771 3.503634 2.785329 1.095101 2.762712 4.045069 4.168718 6.264733 8.593881 7.711361 3.797184 4.349075 2.513483 3.145313 0.000000 6.914506 3.610615 5.752183 5.176621 4.273916 5.381160 2.191085 2.769081 3.480789 1.094981 2.802117 3.316608 4.717089 5.230884 7.574229 6.767797 2.605871 3.800646 3.732976 3.744579 1.761819 0.000000 6.446912 2.399179 5.049995 4.839748 3.940394 4.610090 2.193594 2.822598 2.741663 1.101174 3.487899 2.712725 4.160001 4.676215 6.905510 5.973574 3.253917 3.829513 2.987925 2.510367 1.766203 1.765463 0.000000 7.664255 4.808593 3.692713 2.645673 5.100088 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1.090288 6.881653 7.158535 8.750732 7.078753 8.466044 7.593484 6.685460 9.416814 9.868902 9.192511 5.291894 9.822311 2.687374 0.000000 0.9105112 0.2039293 0.1919272 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= 189 189 190 190 190 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41418 LenC2= 7244 LenP2D= 23420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.75D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1121.24061211522 -1120.89026851705 0.350343598174 -1121.51252061351 -0.622252096461 -1121.63097651925 -0.118455905734 -1121.69426445683 -0.063287937585 -1121.70114754059 -0.006883083756 -1121.70227492325 -0.001127382659 -1121.70239216820 -0.000117244950 -1121.70240175517 -0.000009586971 -1121.70240314399 -0.000001388820 -1121.70246728893 -0.000064144946 -1121.70246731958 -0.000000030644 -1121.70246748852 -0.000000168942 -1121.70246762576 -0.000000137246 -1121.70246765499 -0.000000029228 -1121.70246765610 -0.000000001108 -1121.70246765624 -0.000000000141 -1121.70246765627 -0.000000000025 -1121.70246765625 0.000000000014 -1121.70246766 19 1.118088376048e+03 -5.053136967706e+03 1.605298870032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.32962482e-02 4.68222017e-01 -8.98650293e-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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004385611 -0.009742389 -0.040320704 -0.000837286 -0.033605746 0.062994297 -0.020665919 -0.012927586 0.018808858 0.025823671 0.001474468 -0.064301153 0.001085826 0.003033421 0.005359904 0.001663541 0.000627628 0.008753582 0.002264258 -0.003088408 -0.002436919 -0.011255966 0.004057456 -0.010793981 0.008598642 0.004079529 0.017994958 0.005370485 -0.000832137 0.007549264 -0.003577262 0.001100782 -0.002767024 0.016924470 0.027168555 -0.064316112 -0.021339749 -0.004931608 0.044761578 0.000859939 0.002110564 0.004845281 0.012250789 -0.004052079 0.001935288 -0.016355656 0.011345555 0.022083980 0.002802561 -0.000193859 0.002330756 0.002790725 0.002519451 0.006410382 0.000070975 -0.000971644 -0.007012916 -0.005395110 0.004413698 -0.007313783 -0.007187313 0.001029669 0.002691783 0.002229714 0.006506112 -0.004102415 0.000536816 -0.001639366 0.000392536 -0.000528034 -0.003152239 -0.004303224 -0.004636623 0.000186503 0.005215462 0.004136545 0.006127485 -0.001204369 -0.004144305 0.001153532 0.001686545 0.003487106 0.001762887 -0.002660010 0.006790918 -0.002737712 -0.002201096 0.002621852 -0.000822522 -0.000080751 0.064316112 0.015926985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1121.71772857882 -1121.71776530640 -0.000036727572 -1121.71776398602 0.000001320375 -1121.71776578089 -0.000001794866 -1121.71776588091 -0.000000100023 -1121.71776591189 -0.000000030980 -1121.71776591511 -0.000000003220 -1121.71776591528 -0.000000000174 -1121.71776591532 -0.000000000032 -1121.71776591531 0.000000000006 -1121.71776592 10 1.117303369459e+03 -5.019673356514e+03 1.589045202889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -88.129112 -18.811485 -18.770303 -18.753878 -14.059832 -14.014816 -10.041357 -10.022097 -10.007894 -9.944479 -9.942356 -9.932006 -9.914914 -9.910623 -9.887077 -9.882385 -7.730377 -5.751954 -5.748042 -5.741966 -1.018463 -0.969505 -0.937056 -0.911131 -0.859846 -0.763160 -0.740401 -0.697484 -0.672364 -0.649774 -0.619633 -0.582781 -0.561567 -0.559397 -0.515472 -0.489415 -0.467628 -0.452188 -0.440123 -0.430114 -0.427080 -0.419580 -0.411569 -0.399591 -0.389194 -0.375570 -0.373496 -0.362653 -0.347745 -0.337116 -0.336543 -0.334068 -0.327705 -0.324529 -0.297628 -0.295362 -0.294844 -0.277785 -0.277394 -0.258306 -0.240745 -0.234386 -0.212183 -0.209929 -0.076106 -0.053842 -0.038124 -0.027257 0.007152 0.029084 0.037775 0.051946 0.074382 0.106488 0.109634 0.121401 0.122521 0.132798 0.135880 0.137862 0.141757 0.144331 0.151537 0.163547 0.166041 0.174075 0.179152 0.193332 0.200434 0.204216 0.233086 0.233440 0.244844 0.245943 0.252779 0.258536 0.263282 0.269575 0.275954 0.288976 0.296011 0.302893 0.309210 0.324109 0.335797 0.346830 0.348900 0.352479 0.358068 0.364429 0.373993 0.383482 0.397893 0.404332 0.414995 0.423438 0.429043 0.448540 0.449413 0.456725 0.466248 0.475875 0.496393 0.507657 0.513797 0.529929 0.545481 0.560799 0.573007 0.580931 0.599409 0.609368 0.613106 0.632873 0.642027 0.659343 0.662144 0.694513 0.737381 0.755972 0.771159 0.793442 0.796285 0.817120 0.826268 0.843131 0.851841 0.871584 0.879297 0.892878 0.905213 0.934539 0.955161 0.969968 0.988445 1.022923 1.042404 1.049776 1.080325 1.112346 1.123444 1.137340 1.164837 1.184237 1.189819 1.207170 1.244642 1.269323 1.291167 1.356180 1.377806 1.420159 1.441714 1.579615 1.691239 1.747267 5.077945 5.095119 5.177704 7.360640 22.359594 22.389605 22.426184 22.445304 22.552288 22.612038 22.644329 22.648210 22.658582 22.674456 31.467125 31.496757 41.451548 41.530921 41.560708 191.609157 121.096036 29.116013 29.117067 29.116676 22.044765 22.046162 15.957938 15.958076 15.956799 15.956319 15.955493 15.961355 15.954877 15.954744 15.956150 15.956151 18.392352 17.455126 17.459881 17.470541 2.507024 2.459466 2.855686 2.004436 2.049549 1.382278 2.171837 1.657756 1.649578 1.646531 1.333183 1.728928 1.624671 1.808573 1.635157 1.583916 1.525025 1.417111 1.631169 1.130029 1.356166 1.498533 2.025750 1.326286 1.273559 1.502652 1.650381 1.669108 1.741285 1.279674 1.784977 1.670150 1.256111 1.553993 1.320772 1.396094 1.363969 2.153410 1.959279 1.778880 2.047423 2.332105 2.367895 1.658808 1.883617 2.263908 2.087870 1.947445 1.901538 2.273673 1.571281 1.596247 1.207948 1.248187 1.237441 1.444517 1.519337 1.614654 1.384690 1.285251 1.464336 1.466369 1.266503 1.064944 1.421339 1.309576 1.275105 1.656374 1.660586 1.649412 1.646220 1.725541 1.605485 1.468241 1.663764 1.316541 1.449083 1.433632 1.498600 1.658070 1.558196 1.504909 1.577930 1.776979 1.516724 1.705780 1.948674 1.768813 1.858311 1.530906 2.200676 2.192082 1.815151 1.867203 2.106052 1.927873 2.423435 2.773160 2.508722 2.018636 2.210365 2.768741 2.540687 2.230588 2.470452 2.665445 2.451883 2.139967 2.436838 2.176538 2.804839 2.684904 2.228956 2.258574 2.216087 2.459167 2.088196 2.427895 2.591279 2.591321 2.754742 2.629581 2.624929 2.656983 2.748617 2.983514 2.784555 2.819457 2.884142 3.009542 2.840909 2.718921 2.916736 2.972866 2.909064 2.947898 2.842692 2.720477 2.704531 2.802762 2.643325 2.736665 2.755472 2.692025 2.823302 2.760969 2.901016 2.719100 2.651612 3.728975 2.990665 3.642340 3.353495 4.735098 5.141368 5.250355 13.839821 13.893191 13.875249 29.747907 57.400325 57.403280 57.400463 57.402696 57.407318 57.395642 57.398388 57.398611 57.397646 57.371805 80.073151 80.070421 105.854669 105.843920 105.841726 495.194714 1.117303369459D+03 PT2752S Wed Mar 7 19:44:32 2018 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H H H 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74108 1.22729 0.97831 1.00746 1.09403 0.84887 1.79412 1.80251 1.79817 0.21102 0.21030 0.21024 0.64928 0.74975 0.70391 0.43666 0.74905 0.55914 1.13252 0.85915 0.97589 0.86205 1.30255 1.03486 1.03973 0.42865 0.33325 0.23893 1.13238 0.85935 0.95526 0.89290 1.17507 1.07736 1.18837 0.41770 0.30588 0.40972 1.13252 0.85918 0.97408 0.85725 1.11659 1.21064 1.05257 0.40146 0.43670 0.21818 1.15915 0.83113 0.82419 0.72863 0.96569 1.13381 1.02392 0.09131 0.40520 0.20662 1.15977 0.83034 0.89262 0.72961 0.94432 0.92456 1.05426 0.05469 0.25219 0.13070 1.17441 0.81406 0.72581 0.48282 0.84451 0.84642 0.85961 -0.00779 0.00311 -0.05815 1.17424 0.81407 0.71736 0.71330 0.86522 0.91173 0.90911 0.11320 0.19730 0.21439 1.17422 0.81411 0.72303 0.67981 0.94071 0.86980 0.88521 0.20405 0.09911 0.14732 1.17425 0.81426 0.72257 0.72130 0.92433 0.90053 0.88262 0.21682 0.20352 0.16826 1.17426 0.81425 0.72254 0.72260 0.88960 0.90635 0.90995 0.18593 0.20261 0.20692 1.17462 0.81401 0.79247 0.27419 0.85688 0.76828 0.82602 0.06937 0.12531 0.04581 1.17474 0.81389 0.81227 0.25444 0.73051 0.79989 0.87364 0.14127 0.11818 0.09954 1.17447 0.81423 0.77004 0.45859 0.84948 0.83458 0.84797 0.05437 0.18728 0.15272 1.17445 0.81421 0.76080 0.59247 0.89678 0.85547 0.84531 0.20501 0.28674 0.05071 1.17443 0.81426 0.77359 0.40495 0.83540 0.81180 0.94165 0.10353 0.19578 0.10957 0.50890 0.26327 0.50085 0.19807 0.50679 0.24606 0.49675 0.18989 0.51086 0.28329 0.51064 0.28352 0.50821 0.22991 0.50986 0.24865 0.51052 0.27442 0.51088 0.28289 0.49231 0.17518 0.47316 0.15154 0.50481 0.22432 0.51047 0.22782 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H H H 0.228804 -0.207588 -0.413989 -0.259163 -0.369645 0.026941 0.315199 -0.629921 -0.537364 -0.728463 -0.735018 0.253048 0.181624 -0.143732 -0.481949 -0.164965 0.227832 0.301082 0.247151 0.313360 0.205859 0.205846 0.261881 0.241485 0.215066 0.206231 0.332514 0.375301 0.270863 0.261710 0.00000 3.45952922e-02 4.69705244e-01 -9.08047302e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0879 1.1939 -2.3080 2.6000 -86.4342 -96.7140 -106.4012 -3.1792 -3.9245 -0.8255 10.0823 -0.1975 -9.8847 -3.1792 -3.9245 -0.8255 -14.4297 -25.8849 48.8139 -48.0600 -56.6317 16.1575 -17.6110 3.1822 5.6902 -12.9367 -5136.9238 -948.5453 -771.9211 167.3668 301.7906 416.1953 -92.8419 209.2876 -125.3180 -1034.5815 -1111.8317 -302.0031 26.7611 95.7248 89.0270 0 -1121.7177659 5.674E-9 7.556E-5 7.4959091,-0.146858,-7.3490511,-2.3636894,-2.9177924,-0.6137329 C01 [X(C10H14N2O3S1)] 0.0345953 0.4697052 -0.9080473 @ -0.000182183 0.000007944 0.000133905 -0.000044039 0.000049955 -0.000128196 -0.000000869 0.000112216 -0.000048900 -0.000117563 0.000062556 0.000141254 -0.000102274 -0.000006774 0.000135168 0.000038714 -0.000045515 0.000059350 0.000037337 -0.000059659 -0.000023224 -0.000094916 -0.000041840 -0.000000167 -0.000164556 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AuxInfo=1/0/N:10,11,16,15,8,9,12,13,14,7,6,5,2,3,4,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,11.2,13.1,15.1/rA:30SO1OO1NN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s2s5s8;s3s4s9;s1s5s6;s1;s6s15;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s3;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000262223 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H14N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1835999999999 0 1 AuxInfo=1/0/N:10,11,16,15,8,9,12,13,14,7,6,5,2,3,4,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,11.2,13.1,15.1/rA:30SO1OO1NN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s2s5s8;s3s4s9;s1s5s6;s1;s6s15;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s3;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10509.inp" -scrdir="/scratch/" chk=000262223-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 000262223 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000355 0.000093 0.107695 0.031065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.203925e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1191.6070094322 196 452 196 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 30 30 30 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 0 228.1835999999999 AuxInfo=1/0/N:10,11,16,15,8,9,12,13,14,7,6,5,2,3,4,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,11.2,13.1,15.1/rA:30SO1OO1NN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s2s5s8;s3s4s9;s1s5s6;s1;s6s15;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s3;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.595916 0.000000 8.148813 4.784987 0.000000 6.630310 4.217876 2.312610 0.000000 2.825726 2.347824 6.129815 4.659382 0.000000 2.689918 3.039082 7.609508 6.635910 2.432290 0.000000 6.615349 2.994524 3.799951 3.040810 3.861819 5.644420 0.000000 5.169010 2.487793 4.508601 3.064134 2.448292 4.558456 1.558873 0.000000 7.016988 3.044116 2.401257 2.495596 4.504405 6.027124 1.558218 2.582407 0.000000 7.136865 3.170581 4.885160 4.542735 4.340575 5.630578 1.552668 2.554102 2.512164 0.000000 7.642543 4.505649 4.206795 3.261669 4.950653 6.980666 1.553401 2.512974 2.550335 2.530262 0.000000 4.101759 1.256248 4.975187 3.823041 1.421560 3.110729 2.628434 1.534504 3.154521 3.119165 3.937748 0.000000 7.102644 3.855767 1.402944 1.255529 4.914893 6.634563 2.609540 3.150929 1.513507 3.916124 3.089543 3.788687 0.000000 1.873032 2.918721 7.085950 5.785113 1.397582 1.316337 5.116299 3.800381 5.591593 5.414774 6.306178 2.512766 5.997076 0.000000 1.795469 5.079882 9.107492 7.913442 3.877155 2.368906 7.591401 6.292662 7.899194 7.830846 8.804602 4.964426 8.175226 2.513283 0.000000 2.631390 4.315648 8.708553 7.749082 3.610020 1.400371 7.012170 5.883082 7.308246 7.022382 8.341276 4.437015 7.807344 2.252715 1.383889 0.000000 5.281451 3.237799 5.517166 3.949737 2.610568 4.750271 2.178151 1.109045 3.525594 2.792343 2.690068 2.159275 4.142450 3.961376 6.441078 6.065211 0.000000 5.123512 3.119999 4.195524 2.306942 2.753696 5.047456 2.177369 1.108913 2.817346 3.503472 2.714388 2.152552 2.807042 4.090008 6.460807 6.263735 1.785512 0.000000 8.080876 3.895594 2.478606 3.266795 5.530285 6.920258 2.196152 3.535835 1.105485 2.700319 2.823346 4.144632 2.128632 6.592131 8.885591 8.208920 4.354024 3.833752 0.000000 6.532977 2.283761 2.773831 3.063201 4.169314 5.310718 2.182345 2.810982 1.108289 2.736999 3.504421 2.795283 2.124794 5.048382 7.216652 6.537752 3.821118 3.176281 1.773867 0.000000 8.214807 4.066092 4.925082 4.985669 5.427385 6.641556 2.199374 3.519724 2.770253 1.106134 2.752239 4.158347 4.187234 6.486146 8.874556 8.019532 3.777214 4.348378 2.494400 3.127766 0.000000 7.148834 3.712085 5.858475 5.213797 4.369067 5.687118 2.199803 2.772991 3.490348 1.106451 2.791051 3.408279 4.779111 5.447274 7.861136 7.074950 2.554112 3.781039 3.737857 3.748016 1.786178 0.000000 6.733549 2.507609 5.069414 4.900441 4.068517 4.922785 2.207061 2.847788 2.746424 1.103057 3.504935 2.828418 4.197761 4.925109 7.208752 6.279560 3.225052 3.852071 3.009648 2.506720 1.791722 1.791705 0.000000 7.589590 4.893283 3.940056 2.618518 5.092872 7.295558 2.212078 2.750067 2.847935 3.508159 1.104583 4.216552 2.806668 6.467799 8.905602 8.597989 3.016240 2.483912 3.257024 3.847629 3.788183 3.798848 4.378746 0.000000 8.650471 5.163894 4.188101 3.802832 5.926101 7.819307 2.198855 3.490036 2.766579 2.788573 1.106047 4.798132 3.369853 7.244911 9.739112 9.194374 3.722493 3.727344 2.587031 3.784576 2.550967 3.171370 3.793516 1.791848 0.000000 7.719602 4.943896 5.301982 4.158576 5.034304 7.085340 2.201876 2.774685 3.518048 2.755353 1.106275 4.219226 4.132583 6.395725 8.897415 8.447701 2.484429 3.103157 3.808484 4.354498 3.058125 2.556868 3.789230 1.790832 1.785511 0.000000 2.949784 3.224833 6.425016 4.653448 1.022501 3.260281 4.048468 2.503067 4.866780 4.691644 4.852773 2.089514 5.124539 2.075225 4.317537 4.298245 2.382614 2.571650 5.907791 4.742637 5.774272 4.582070 4.639536 4.864909 5.908865 4.806661 0.000000 8.355036 5.445458 0.996365 2.374366 6.560386 8.105223 4.548914 5.067278 3.268047 5.760416 4.815723 5.542063 1.967626 7.488222 9.399554 9.130923 6.061329 4.557233 3.441167 3.629582 5.851686 6.684698 5.968838 4.342566 4.856827 5.888831 6.775029 0.000000 2.524291 6.135619 10.041297 8.844983 4.925732 3.413596 8.662383 7.346117 8.937156 8.918051 9.858999 6.036439 9.149164 3.584564 1.087510 2.231702 7.481928 7.459379 9.928005 8.241024 9.959775 8.940783 8.286157 9.922310 10.803808 9.946895 5.290427 10.281645 0.000000 3.693122 4.890599 9.351511 8.585942 4.543504 2.146856 7.688685 6.688159 7.928267 7.529518 9.079155 5.206732 8.528899 3.251815 2.197199 1.090288 6.881653 7.158534 8.750732 7.078753 8.466043 7.593483 6.685459 9.416813 9.868901 9.192511 5.291894 9.822310 2.687374 0.000000 C10H14N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:10,11,16,15,8,9,12,13,14,7,6,5,2,3,4,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,11.2,13.1,15.1/rA:30SO1OO1NN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s2s5s8;s3s4s9;s1s5s6;s1;s6s15;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s3;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9105112 0.2039293 0.1919272 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41418 LenC2= 7244 LenP2D= 23420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.75D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1121.24674462252 -1120.69572152630 0.551023096224 -1121.49412296096 -0.798401434661 -1121.65559592608 -0.161472965117 -1121.70213656957 -0.046540643490 -1121.71519039503 -0.013053825461 -1121.71730892287 -0.002118527845 -1121.71746870220 -0.000159779323 -1121.71750890761 -0.000040205415 -1121.71751476691 -0.000005859303 -1121.71774427095 -0.000229504035 -1121.71774199561 0.000002275342 -1121.71774499072 -0.000002995112 -1121.71774495718 0.000000033538 -1121.71774502291 -0.000000065728 -1121.71774502877 -0.000000005861 -1121.71774502934 -0.000000000575 -1121.71774502939 -0.000000000041 -1121.71774502942 -0.000000000030 -1121.71774503 19 1.117303516780e+03 -5.019673578239e+03 1.589045306997e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202050. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.08D-15 1.08D-09 XBig12= 3.10D+02 1.27D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.08D-15 1.08D-09 XBig12= 9.95D+01 2.32D+00. 90 vectors produced by pass 2 Test12= 9.08D-15 1.08D-09 XBig12= 4.13D-01 7.42D-02. 90 vectors produced by pass 3 Test12= 9.08D-15 1.08D-09 XBig12= 2.49D-04 2.18D-03. 62 vectors produced by pass 4 Test12= 9.08D-15 1.08D-09 XBig12= 4.52D-08 2.03D-05. 10 vectors produced by pass 5 Test12= 9.08D-15 1.08D-09 XBig12= 3.51D-12 2.25D-07. 3 vectors produced by pass 6 Test12= 9.08D-15 1.08D-09 XBig12= 7.49D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 435 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.259 12.696 121.292 -2.039 14.936 128.516 308.445 36.791 215.005 15.410 63.955 290.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1559.900S Wed Mar 7 19:51:11 2018 -88.12911 -18.81148 -18.77030 -18.75388 -14.05984 -14.01481 -10.04135 -10.02209 -10.00789 -9.94448 -9.94236 -9.93200 -9.91492 -9.91063 -9.88708 -9.88238 -7.73037 -5.75195 -5.74804 -5.74196 -1.01846 -0.96951 -0.93705 -0.91113 -0.85985 -0.76316 -0.74040 -0.69748 -0.67237 -0.64977 -0.61963 -0.58278 -0.56157 -0.55940 -0.51547 -0.48941 -0.46763 -0.45219 -0.44012 -0.43011 -0.42708 -0.41958 -0.41157 -0.39959 -0.38919 -0.37557 -0.37349 -0.36265 -0.34774 -0.33712 -0.33654 -0.33407 -0.32770 -0.32453 -0.29763 -0.29537 -0.29484 -0.27778 -0.27739 -0.25830 -0.24074 -0.23438 -0.21218 -0.20993 -0.07611 -0.05384 -0.03813 -0.02726 0.00715 0.02908 0.03778 0.05195 0.07439 0.10649 0.10964 0.12141 0.12253 0.13281 0.13588 0.13787 0.14176 0.14433 0.15154 0.16355 0.16606 0.17408 0.17916 0.19335 0.20045 0.20422 0.23309 0.23346 0.24485 0.24598 0.25279 0.25858 0.26330 0.26960 0.27601 0.28899 0.29602 0.30289 0.30922 0.32409 0.33585 0.34687 0.34890 0.35251 0.35808 0.36444 0.37402 0.38348 0.39789 0.40433 0.41499 0.42343 0.42904 0.44855 0.44945 0.45672 0.46624 0.47588 0.49641 0.50767 0.51382 0.52992 0.54548 0.56083 0.57300 0.58094 0.59940 0.60938 0.61306 0.63287 0.64204 0.65936 0.66215 0.69451 0.73739 0.75600 0.77114 0.79345 0.79626 0.81709 0.82628 0.84312 0.85185 0.87160 0.87931 0.89288 0.90523 0.93452 0.95516 0.96997 0.98847 1.02293 1.04239 1.04978 1.08033 1.11237 1.12346 1.13735 1.16484 1.18424 1.18982 1.20718 1.24464 1.26933 1.29117 1.35619 1.37782 1.42017 1.44172 1.57962 1.69125 1.74729 5.07795 5.09512 5.17771 7.36065 22.35959 22.38961 22.42619 22.44530 22.55229 22.61204 22.64433 22.64821 22.65858 22.67446 31.46712 31.49676 41.45156 41.53093 41.56071 191.60916 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H H H 0.228739 -0.207681 -0.413987 -0.259201 -0.369657 0.026891 0.315606 -0.630081 -0.537633 -0.728464 -0.735174 0.253309 0.181765 -0.143764 -0.482018 -0.164864 0.227837 0.301101 0.247168 0.313364 0.205838 0.205835 0.261865 0.241496 0.215068 0.206252 0.332528 0.375292 0.270874 0.261693 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 N N C C C C C C C C C C 0.228739 -0.207681 -0.038695 -0.259201 -0.037129 0.026891 0.315606 -0.101144 0.022900 -0.054925 -0.072357 0.253309 0.181765 -0.143764 -0.211144 0.096829 0.00000 5.22916339e-02 1.11123571e-02 1.02141872e+00 1.98258684e+02 1.26964244e+01 1.21291536e+02 -2.03908336e+00 1.49360061e+01 1.28516236e+02 -9.1938 -1.8896 -0.0014 -0.0009 0.0017 11.2162 11.7742 21.2541 37.5404 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 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 10.8751 21.1612 37.5297 52.0472 70.7617 86.7055 148.4999 172.0117 185.4462 208.0081 218.6405 255.1514 268.2515 293.9904 310.2870 324.7520 331.8843 377.5496 428.5128 469.8121 497.4023 512.1767 535.5878 556.7819 579.9627 596.6724 609.6368 616.5400 650.2549 700.6614 719.6825 769.1819 806.3700 835.7859 858.9164 866.6972 884.7772 905.2427 907.6924 935.7763 950.4937 996.3464 1022.1770 1029.5946 1052.0910 1078.5993 1117.1438 1142.0342 1166.5626 1219.1775 1231.6452 1257.4226 1271.0319 1280.4820 1292.4950 1336.3062 1355.6820 1377.7627 1397.1021 1427.8044 1434.5329 1454.5289 1460.4499 1468.7274 1475.3120 1481.2675 1496.7693 1557.1126 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