Gaussian 09 GINC-KIMIK2080 CBGUSER 000286830 EM64L-G09RevD.01 16-Apr-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 228.18029999999987 0 1 AuxInfo=1/0/N:16,15,14,11,12,7,8,13,10,6,9,4,5,2,3,1/E:(12,13)/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.1,13.1/rA:30SOOO1O1CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2s6;s3s6;s1;s9;s9;s10;s12;s11s13;s10;s13;s6;s7;s7;s8;s8;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2438.inp" -scrdir="/scratch/" chk=000286830.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 000286830 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 3 4 5 9 6 7 8 7 8 17 18 19 20 21 10 11 12 15 14 22 13 23 14 16 24 25 26 27 28 29 30 1.7052 1.444 1.4427 1.7 1.4629 1.4638 1.4376 1.5019 1.5141 1.0978 1.0875 1.0877 1.1112 1.1079 1.4073 1.4072 1.4058 1.4871 1.3866 1.0985 1.398 1.0884 1.4125 1.4911 1.0878 1.1095 1.1063 1.0972 1.0986 1.101 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 1 2 2 7 7 8 2 2 6 6 18 3 3 3 6 6 20 1 1 10 9 9 12 9 9 14 10 10 13 12 12 14 11 11 13 10 10 10 25 25 26 13 13 13 28 28 29 1 1 1 1 1 1 3 6 6 6 6 6 7 7 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 15 15 15 16 16 16 16 16 16 4 5 9 5 9 9 8 8 17 8 17 17 18 19 18 19 19 6 20 21 20 21 21 10 11 11 12 15 15 14 22 22 13 23 23 14 16 16 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 104.5788 105.9196 99.5545 118.9853 113.4205 111.8129 116.2296 115.2923 113.9932 120.5069 120.9137 114.4017 114.2122 114.378 121.138 120.7451 114.3486 104.2542 109.3027 108.8752 111.5916 112.0427 110.5362 121.706 118.5782 119.7157 119.3455 120.7003 119.9531 120.7824 119.4463 119.7713 120.6727 119.3929 119.9342 119.6836 120.8451 119.4713 119.7954 120.2971 119.9075 112.0979 111.5588 113.6278 105.647 106.612 106.7893 113.1845 111.3137 111.2936 106.9372 106.9284 106.8352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 9 3 3 4 4 5 5 1 1 1 8 8 17 17 2 2 2 7 7 7 17 17 17 1 1 11 11 1 1 10 10 9 9 15 15 9 9 9 12 12 12 9 9 22 22 10 10 23 23 12 12 16 16 12 12 12 14 14 14 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 3 3 3 9 9 9 9 9 9 8 8 8 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 8 8 8 10 11 10 11 10 11 6 20 21 18 19 18 19 3 20 21 3 20 21 3 20 21 12 15 12 15 14 22 14 22 13 23 13 23 25 26 27 25 26 27 13 24 13 24 14 16 14 16 11 24 11 24 28 29 30 28 29 30 54.6043 -71.8984 172.0079 -65.9982 113.9139 44.5552 -135.5327 -177.5267 2.3854 -179.1078 -59.6837 61.1511 -1.6937 155.2055 -157.4399 -0.5406 127.8156 9.954 -114.6056 -164.5073 77.631 -46.9286 -7.275 -125.1367 110.3038 -179.3047 1.086 0.7842 -178.8251 179.3263 -0.6117 -0.7598 179.3022 -0.345 179.7784 179.2673 -0.6092 -55.5202 62.7353 -176.478 124.8728 -116.8717 3.915 0.2807 -179.8032 -179.7815 0.1346 -0.1315 179.9489 179.7444 -0.1753 0.166 -179.7505 -179.9133 0.1703 0.0043 120.4872 -120.4527 -179.9155 -59.4326 59.6276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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= 7341 LenP2D= 23620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.61D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00435 0.00827 0.00886 0.01193 0.01562 0.01609 0.01737 0.02006 0.02025 0.02068 0.02094 0.02120 0.02152 0.02260 0.02573 0.03415 0.05683 0.05968 0.06229 0.07179 0.07311 0.07312 0.07377 0.10173 0.11020 0.12239 0.13537 0.13950 0.15097 0.15644 0.15790 0.15888 0.15999 0.16001 0.16002 0.16003 0.16006 0.16081 0.16170 0.16477 0.16671 0.17060 0.20252 0.20920 0.21616 0.22582 0.23159 0.23492 0.24758 0.25069 0.25540 0.26027 0.27977 0.30592 0.31549 0.32422 0.32612 0.32716 0.32787 0.33234 0.33464 0.33565 0.33615 0.33770 0.33853 0.33902 0.34013 0.34503 0.34918 0.35059 0.35106 0.35187 0.36636 0.39290 0.41070 0.41591 0.43301 0.44652 0.45696 0.47470 0.54913 0.71249 0.98450 RFO step: Lambda=-9.26652893D-07. 1 2 3 0.00201645 0.00000591 0.00000000 0.00000334 0.00000174 0.00000174 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.58266 3.07399 3.05649 3.55965 2.85643 2.85049 2.79450 2.83552 2.85634 2.07310 2.07399 2.07187 2.09581 2.09413 2.67298 2.65711 2.68585 2.86136 2.65968 2.06852 2.67781 2.07222 2.68339 2.86723 2.07061 2.08623 2.08925 2.08265 2.08382 2.08972 2.09001 1.86172 1.89771 1.71012 2.07560 1.98093 1.89967 1.97498 2.03275 1.97452 2.10025 2.07342 2.01844 2.00072 2.00787 2.08093 2.08328 2.02356 1.86336 1.91927 1.90676 1.92975 1.93027 1.91379 2.11164 1.99547 2.17606 2.00396 2.17252 2.10670 2.06301 2.09370 2.12646 2.14906 2.05432 2.07981 2.07231 2.10986 2.10101 2.10194 2.08621 2.09503 1.94246 1.94995 1.92720 1.85841 1.89855 1.88472 1.95082 1.93825 1.93850 1.88279 1.88212 1.86803 0.44675 -1.81155 2.49812 -1.23942 1.90818 0.71773 -2.41786 3.07182 -0.06377 -2.52328 -0.42915 1.67204 -0.02934 2.63875 -2.70628 -0.03820 1.43550 -0.65188 -2.77508 2.64470 0.55733 -1.56588 -0.94761 -3.03498 1.12500 -3.12695 0.01915 0.00800 -3.12910 3.12952 -0.00796 -0.00582 3.13989 -0.00686 3.13863 3.13042 -0.00727 -0.96146 1.11344 -3.07185 2.18489 -2.02340 0.07449 0.00204 -3.14055 3.13943 -0.00316 0.00376 -3.13987 3.14140 -0.00223 -0.00112 3.14147 -3.14068 0.00191 0.01343 2.11702 -2.08947 -3.13023 -1.02664 1.05005 0.00042 -0.00021 -0.00006 -0.00021 0.00017 0.00008 -0.00007 -0.00003 0.00012 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00004 0.00001 -0.00001 0.00003 -0.00008 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00007 -0.00006 0.00006 0.00004 0.00008 0.00000 0.00001 0.00012 -0.00005 -0.00005 -0.00004 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00006 -0.00003 -0.00003 -0.00001 0.00007 -0.00006 0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00009 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00007 0.00004 -0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00004 0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00003 0.00001 0.00002 -0.00007 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00023 -0.00020 -0.00006 -0.00052 -0.00013 -0.00003 -0.00003 -0.00009 0.00019 -0.00005 -0.00004 -0.00001 0.00005 -0.00002 -0.00001 0.00001 -0.00012 0.00026 -0.00004 0.00004 0.00004 -0.00002 -0.00006 0.00001 -0.00001 -0.00003 -0.00005 -0.00012 -0.00005 -0.00004 -0.00004 -0.00015 0.00061 -0.00114 -0.00018 0.00015 0.00053 0.00006 -0.00002 0.00000 0.00007 0.00017 -0.00019 0.00025 0.00009 -0.00015 0.00000 -0.00004 -0.00035 -0.00016 0.00034 0.00000 0.00013 0.00004 -0.00015 0.00031 -0.00016 0.00013 -0.00022 0.00009 0.00008 -0.00002 -0.00006 -0.00003 0.00003 0.00000 -0.00003 -0.00004 0.00006 0.00001 -0.00001 0.00001 -0.00017 -0.00037 -0.00002 0.00013 0.00013 0.00033 -0.00005 -0.00004 -0.00002 0.00004 0.00006 0.00002 0.00278 0.00269 0.00242 0.00189 0.00192 0.00118 0.00120 0.00156 0.00159 -0.00107 -0.00136 -0.00120 0.00040 -0.00005 0.00029 -0.00016 -0.00080 -0.00040 -0.00054 -0.00075 -0.00035 -0.00049 -0.00056 -0.00016 -0.00030 -0.00002 -0.00006 -0.00004 -0.00009 -0.00011 -0.00016 -0.00009 -0.00013 0.00013 0.00011 0.00017 0.00016 -0.00210 -0.00230 -0.00214 -0.00215 -0.00235 -0.00219 0.00014 0.00009 0.00019 0.00014 -0.00008 0.00000 -0.00007 0.00001 -0.00006 -0.00001 -0.00014 -0.00009 0.00000 -0.00001 -0.00002 0.00008 0.00007 0.00006 0.00171 -0.00009 0.00007 -0.00079 0.00003 0.00022 -0.00040 -0.00010 0.00012 0.00004 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00004 -0.00015 0.00005 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00011 -0.00005 0.00011 0.00001 0.00002 0.00000 -0.00022 0.00028 -0.00043 -0.00011 0.00033 0.00008 -0.00009 -0.00004 -0.00003 0.00029 0.00001 -0.00022 -0.00020 -0.00012 0.00010 0.00007 0.00003 -0.00020 0.00018 0.00010 -0.00010 -0.00003 0.00005 -0.00008 0.00011 -0.00003 0.00000 0.00010 -0.00010 0.00006 0.00004 -0.00010 0.00000 0.00006 -0.00007 0.00001 -0.00004 0.00003 -0.00004 -0.00001 0.00006 -0.00006 0.00050 -0.00009 0.00009 -0.00023 -0.00023 0.00004 0.00011 -0.00005 -0.00002 -0.00006 -0.00002 0.00112 0.00122 0.00124 -0.00100 -0.00029 -0.00137 -0.00066 -0.00114 -0.00043 -0.00008 -0.00022 0.00002 -0.00017 0.00032 -0.00029 0.00020 0.00082 0.00078 0.00080 0.00102 0.00098 0.00100 0.00119 0.00114 0.00116 0.00106 -0.00041 0.00027 -0.00120 -0.00075 -0.00038 -0.00001 0.00036 -0.00042 -0.00047 0.00099 0.00094 -0.00096 -0.00056 -0.00058 -0.00252 -0.00211 -0.00213 -0.00013 0.00018 -0.00050 -0.00020 0.00031 0.00014 0.00036 0.00019 -0.00002 -0.00033 0.00015 -0.00016 0.00032 0.00039 0.00040 0.00015 0.00022 0.00023 0.00194 -0.00029 0.00002 -0.00131 -0.00009 0.00019 -0.00043 -0.00019 0.00031 -0.00001 -0.00005 -0.00002 0.00003 -0.00002 -0.00002 0.00001 -0.00008 0.00011 0.00000 0.00002 0.00007 -0.00004 -0.00007 0.00001 -0.00002 0.00008 -0.00011 -0.00001 -0.00004 -0.00002 -0.00004 -0.00037 0.00089 -0.00157 -0.00029 0.00048 0.00061 -0.00003 -0.00006 -0.00002 0.00036 0.00018 -0.00040 0.00004 -0.00004 -0.00005 0.00008 -0.00001 -0.00055 0.00002 0.00043 -0.00009 0.00010 0.00009 -0.00023 0.00042 -0.00019 0.00013 -0.00012 -0.00001 0.00014 0.00002 -0.00016 -0.00003 0.00009 -0.00007 -0.00002 -0.00008 0.00009 -0.00004 -0.00002 0.00006 -0.00023 0.00012 -0.00011 0.00022 -0.00009 0.00010 -0.00001 0.00007 -0.00008 0.00002 0.00000 0.00000 0.00389 0.00392 0.00366 0.00090 0.00163 -0.00019 0.00054 0.00042 0.00116 -0.00115 -0.00158 -0.00119 0.00023 0.00027 0.00001 0.00004 0.00002 0.00038 0.00026 0.00026 0.00063 0.00051 0.00062 0.00098 0.00086 0.00104 -0.00048 0.00023 -0.00129 -0.00086 -0.00054 -0.00009 0.00023 -0.00029 -0.00036 0.00116 0.00109 -0.00307 -0.00286 -0.00272 -0.00467 -0.00446 -0.00432 0.00001 0.00027 -0.00032 -0.00006 0.00023 0.00014 0.00030 0.00020 -0.00008 -0.00033 0.00001 -0.00024 0.00032 0.00038 0.00038 0.00023 0.00029 0.00029 3.58460 3.07370 3.05651 3.55834 2.85634 2.85068 2.79407 2.83534 2.85665 2.07308 2.07394 2.07185 2.09584 2.09412 2.67296 2.65713 2.68578 2.86147 2.65968 2.06854 2.67788 2.07218 2.68332 2.86724 2.07059 2.08631 2.08914 2.08264 2.08379 2.08970 2.08996 1.86135 1.89860 1.70855 2.07532 1.98141 1.90028 1.97495 2.03269 1.97450 2.10062 2.07360 2.01804 2.00077 2.00783 2.08088 2.08336 2.02355 1.86281 1.91929 1.90719 1.92966 1.93036 1.91389 2.11142 1.99589 2.17586 2.00409 2.17240 2.10668 2.06315 2.09372 2.12630 2.14903 2.05441 2.07974 2.07230 2.10978 2.10110 2.10190 2.08618 2.09510 1.94223 1.95007 1.92709 1.85863 1.89846 1.88483 1.95081 1.93832 1.93842 1.88280 1.88212 1.86803 0.45064 -1.80764 2.50177 -1.23852 1.90981 0.71753 -2.41732 3.07224 -0.06262 -2.52444 -0.43073 1.67085 -0.02910 2.63901 -2.70628 -0.03816 1.43552 -0.65150 -2.77482 2.64497 0.55795 -1.56537 -0.94698 -3.03400 1.12587 -3.12591 0.01867 0.00822 -3.13039 3.12865 -0.00850 -0.00591 3.14012 -0.00715 3.13828 3.13158 -0.00618 -0.96452 1.11058 -3.07457 2.18022 -2.02786 0.07017 0.00205 -3.14028 3.13911 -0.00322 0.00399 -3.13973 -3.14149 -0.00203 -0.00120 3.14114 -3.14067 0.00167 0.01375 2.11741 -2.08909 -3.13001 -1.02635 1.05034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000418 0.000055 0.007688 0.002016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.486573e-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 R31 1 1 1 1 2 2 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 3 4 5 9 6 7 8 7 8 17 18 19 20 21 10 11 12 15 14 22 13 23 14 16 24 25 26 27 28 29 30 1.8959 1.6267 1.6174 1.8837 1.5116 1.5084 1.4788 1.5005 1.5115 1.097 1.0975 1.0964 1.1091 1.1082 1.4145 1.4061 1.4213 1.5142 1.4074 1.0946 1.417 1.0966 1.42 1.5173 1.0957 1.104 1.1056 1.1021 1.1027 1.1058 1.106 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 3 3 3 4 4 5 1 2 2 7 7 8 2 2 6 6 18 3 3 3 6 6 20 1 1 10 9 9 12 9 9 14 10 10 13 12 12 14 11 11 13 10 10 10 25 25 26 13 13 13 28 28 29 1 1 1 1 1 1 3 6 6 6 6 6 7 7 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 15 15 15 16 16 16 16 16 16 4 5 9 5 9 9 8 8 17 8 17 17 18 19 18 19 19 6 20 21 20 21 21 10 11 11 12 15 15 14 22 22 13 23 23 14 16 16 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 106.6686 108.7308 97.9826 118.9233 113.499 108.8429 113.1583 116.4682 113.1317 120.3356 118.7983 115.6483 114.633 115.0424 119.2284 119.3634 115.9413 106.7629 109.9659 109.2492 110.5666 110.5962 109.6524 120.9883 114.3319 124.6788 114.8186 124.4762 120.7047 118.202 119.9604 121.8371 123.1319 117.7036 119.1641 118.7348 120.886 120.3791 120.4324 119.531 120.0365 111.2946 111.7237 110.4205 106.4789 108.779 107.9866 111.7737 111.0536 111.0679 107.8758 107.8376 107.03 -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 = 0.0001|-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 = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 4 5 9 3 3 4 4 5 5 1 1 1 8 8 17 17 2 2 2 7 7 7 17 17 17 1 1 11 11 1 1 10 10 9 9 15 15 9 9 9 12 12 12 9 9 22 22 10 10 23 23 12 12 16 16 12 12 12 14 14 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 3 3 3 9 9 9 9 9 9 8 8 8 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 8 8 8 10 11 10 11 10 11 6 20 21 18 19 18 19 3 20 21 3 20 21 3 20 21 12 15 12 15 14 22 14 22 13 23 13 23 25 26 27 25 26 27 13 24 13 24 14 16 14 16 11 24 11 24 28 29 30 28 29 25.5969 -103.7943 143.1315 -71.0133 109.3306 41.1227 -138.5334 176.0022 -3.654 -144.5735 -24.5883 95.8009 -1.6809 151.189 -155.0585 -2.1886 82.2481 -37.3498 -159.0003 151.5302 31.9324 -89.7181 -54.2938 -173.8916 64.4578 -179.1609 1.097 0.4581 -179.2841 179.3081 -0.456 -0.3335 179.9025 -0.3929 179.8305 179.3599 -0.4167 -55.0874 63.7955 -176.004 125.1848 -115.9324 4.2681 0.1167 -179.9403 179.8761 -0.1809 0.2154 -179.9014 -180.0111 -0.1279 -0.0642 179.9931 -179.948 0.1093 0.7697 121.2964 -119.7181 -179.349 -58.8223 -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 = -0.0001|-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 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 0 228.18029999999987 AuxInfo=1/0/N:16,15,14,11,12,7,8,13,10,6,9,4,5,2,3,1/E:(12,13)/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.1,13.1/rA:30SOOO1O1CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2s6;s3s6;s1;s9;s9;s10;s12;s11s13;s10;s13;s6;s7;s7;s8;s8;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.990077 0.000000 1.705226 3.488010 0.000000 1.444031 5.020765 2.496527 0.000000 1.442679 5.659083 2.517671 2.487086 0.000000 3.944185 1.462918 2.330464 4.334584 4.458888 0.000000 5.251527 1.463789 3.743067 5.531862 5.558369 1.501949 0.000000 2.672336 2.515010 1.437594 2.973275 3.156477 1.514097 2.618625 0.000000 1.699951 5.945129 2.599990 2.631824 2.606478 4.881721 6.332287 3.953944 0.000000 2.717490 6.011072 3.167920 3.163790 3.909693 5.177628 6.673895 4.486895 1.407252 0.000000 2.675608 7.057639 3.618676 3.782262 2.911520 5.848566 7.248639 4.962508 1.407248 2.433930 0.000000 4.009360 7.176532 4.432361 4.515932 5.032753 6.342680 7.842981 5.798580 2.428059 1.405752 2.793796 0.000000 4.508057 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5.757112 3.704127 4.165032 4.630415 3.142353 4.339554 5.044168 3.458000 5.986166 1.770183 0.000000 4.354840 3.920010 4.481729 4.185226 5.894033 4.920300 5.334943 4.975540 3.480783 2.161430 4.659155 2.632567 4.048986 4.872033 1.102091 5.021093 5.419959 5.584538 6.077709 4.705119 6.067638 5.616993 2.339980 5.946362 1.793528 1.785895 0.000000 6.694655 7.919341 7.156148 7.381574 7.515409 8.473698 9.385234 8.353749 4.824816 4.081472 4.634835 2.660707 2.181594 3.471474 5.048707 1.102712 8.498053 9.878893 10.026831 8.455155 9.252985 5.616030 2.396103 3.831008 5.812957 5.726706 4.732545 0.000000 6.660497 8.335656 7.037084 7.687104 7.165360 8.598508 9.718563 8.392876 4.819800 4.532487 4.193187 3.290537 2.174967 2.861396 5.786677 1.105830 8.455357 10.297203 10.344537 8.678127 9.149024 4.973037 3.530337 2.802334 6.593353 6.292481 5.754878 1.785341 0.000000 6.654071 8.832206 7.463589 7.445253 7.137241 9.174786 10.219238 8.775922 4.818320 4.526711 4.199106 3.281746 2.175263 2.870583 5.780997 1.105983 9.230711 10.633786 10.966932 8.854146 9.562364 4.981222 3.516569 2.819831 6.357579 6.543351 5.724172 1.785031 1.778325 0.000000 0.7511553 0.2843206 0.2333447 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= 191 191 192 192 192 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 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= 7384 LenP2D= 23635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.24D-04 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1124.67188041360 -1124.68026994716 -0.008389533561 -1125.03861269567 -0.358342748504 -1125.04291889327 -0.004306197606 -1125.20378231869 -0.160863425422 -1125.23024647549 -0.026464156800 -1125.23148386692 -0.001237391432 -1125.23192256794 -0.000438701019 -1125.23193669542 -0.000014127480 -1125.23194157967 -0.000004884248 -1125.23190247030 0.000039109373 -1125.23190265404 -0.000000183743 -1125.23190261102 0.000000043015 -1125.23190275215 -0.000000141128 -1125.23190275677 -0.000000004615 -1125.23190275710 -0.000000000328 -1125.23190275721 -0.000000000117 -1125.23190275716 0.000000000058 -1125.23190276 18 1.122778541786e+03 -5.189490411976e+03 1.669017903154e+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. -1.41212968e+00 -1.32466518e+00 1.63159870e-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 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027468886 -0.095288486 -0.029885575 0.003976047 0.002227658 -0.038042256 0.001085257 -0.052674818 -0.009637373 0.040048396 0.136437752 -0.126994033 0.022903805 0.041251180 0.183562314 -0.002511831 0.001453213 0.009850983 0.004779979 -0.006079862 0.009424004 0.013436613 0.006581002 0.002456899 -0.067478165 -0.031627732 -0.004515661 0.005387273 0.001232086 -0.010789632 0.012307266 0.007517721 0.016856919 0.003733385 0.002452850 0.003151243 -0.006472072 -0.002151964 0.004095577 -0.003992077 -0.001774862 -0.003543721 0.014216285 0.005255976 -0.019825831 -0.012699298 -0.005706846 -0.002105045 0.001328818 -0.000151968 0.003903197 0.001325121 0.006446496 0.005610920 0.000418130 -0.006727132 0.003624328 0.004353269 -0.002510266 0.002530208 0.002175515 0.001413306 -0.000904155 0.000890620 -0.000093244 -0.001942139 -0.000381488 -0.001017697 -0.004078024 -0.002791148 -0.000445945 0.003931880 -0.001034125 -0.003036946 0.001613052 -0.000191199 0.000371869 0.001323583 -0.005383140 -0.002710973 -0.000724811 0.000985072 -0.000178132 -0.003378527 -0.000533896 -0.002424471 0.002650481 -0.002413529 0.001960233 0.001781196 0.183562314 0.032540702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1125.31859968785 -1125.31876073042 -0.000161042571 -1125.31869857361 0.000062156808 -1125.31876471729 -0.000066143676 -1125.31876883428 -0.000004116997 -1125.31896615739 -0.000197323110 -1125.31896335122 0.000002806176 -1125.31896668576 -0.000003334546 -1125.31896662874 0.000000057023 -1125.31896669675 -0.000000068012 -1125.31896671789 -0.000000021142 -1125.31896671885 -0.000000000951 -1125.31896671905 -0.000000000208 -1125.31896671909 -0.000000000034 -1125.31896671908 0.000000000005 -1125.31896672 15 1.120822020377e+03 -5.127329361664e+03 1.639760534530e+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. (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 -88.307788 -18.797281 -18.785336 -18.781408 -18.778516 -9.971035 -9.964993 -9.963829 -9.960915 -9.950359 -9.941328 -9.935623 -9.925610 -9.924256 -9.908317 -9.891757 -7.898591 -5.918436 -5.916916 -5.915723 -0.993253 -0.974643 -0.914259 -0.893100 -0.812748 -0.739636 -0.718317 -0.688819 -0.660309 -0.636913 -0.615397 -0.599643 -0.566419 -0.546158 -0.531364 -0.487940 -0.470359 -0.453223 -0.450048 -0.431874 -0.422002 -0.416959 -0.406661 -0.400574 -0.392807 -0.384251 -0.374504 -0.362317 -0.360591 -0.347878 -0.345373 -0.334098 -0.329860 -0.323654 -0.322153 -0.290787 -0.267158 -0.259093 -0.257432 -0.251067 -0.249176 -0.240071 -0.236437 -0.223792 -0.120003 -0.081548 -0.057951 -0.035879 0.001445 0.008391 0.017365 0.027357 0.076168 0.076338 0.084719 0.094785 0.100735 0.110988 0.119352 0.125119 0.129224 0.136987 0.140530 0.154874 0.158892 0.161637 0.167144 0.171415 0.177895 0.190968 0.199316 0.208015 0.229167 0.234445 0.235268 0.249134 0.253918 0.269242 0.278583 0.282834 0.284546 0.291132 0.299176 0.316806 0.324620 0.334690 0.343577 0.353114 0.356053 0.356543 0.362011 0.366156 0.371853 0.373674 0.383559 0.399654 0.400973 0.409763 0.420069 0.426936 0.442700 0.455529 0.466469 0.497154 0.507936 0.516431 0.540309 0.548522 0.583950 0.606073 0.615499 0.621929 0.632170 0.672704 0.694301 0.708252 0.717267 0.728445 0.758873 0.761808 0.788769 0.795687 0.805697 0.821710 0.834515 0.866968 0.875369 0.882098 0.911971 0.931142 0.938886 0.960796 0.986183 0.998291 1.004547 1.017616 1.039900 1.051151 1.068944 1.082305 1.103829 1.126034 1.131197 1.152949 1.179776 1.199852 1.246088 1.263652 1.298093 1.308978 1.377014 1.397868 1.413686 1.473706 1.589500 1.694541 5.048224 5.105266 5.159055 7.359234 22.276391 22.371472 22.520232 22.534657 22.562369 22.593950 22.612515 22.648198 22.657481 22.688418 22.772003 41.394276 41.426191 41.460647 41.493843 191.597162 121.098197 29.118666 29.118556 29.118738 29.118106 15.957565 15.952653 15.957758 15.958151 15.955699 15.956430 15.954096 15.954707 15.954025 15.955857 15.954692 18.407550 17.469758 17.475928 17.476981 2.565992 2.315852 2.669073 2.870813 1.531415 1.672067 1.611478 1.928277 1.892015 1.471908 1.940897 2.050160 1.454639 1.494547 1.703343 1.555879 1.698390 1.341772 1.462822 1.717451 1.499510 1.614632 1.463368 2.055761 0.941564 1.301274 0.984456 1.152714 1.384240 1.298692 1.919018 1.718781 1.447370 1.335757 1.394130 1.867950 2.251586 2.144699 2.167622 2.267394 1.627911 1.610263 1.792930 2.306488 3.279684 2.255859 1.417391 2.518706 2.785304 2.756000 2.101434 2.293060 1.656364 1.827480 1.125651 1.168259 1.252437 1.381574 1.495935 1.273070 1.205341 1.155123 1.112898 1.496120 0.857551 1.062705 1.251382 1.357571 1.426318 1.094562 1.222235 1.200806 1.269706 1.490190 1.360045 1.211884 1.363931 1.492205 1.642230 1.504905 1.679584 1.493257 1.494664 1.790071 1.877485 1.962180 2.106016 2.049025 1.591831 1.608831 1.832206 1.679540 1.563188 1.737666 2.337361 2.055291 1.893374 2.131779 2.072995 2.088806 2.007264 1.977020 1.678730 2.390872 1.787021 2.401806 2.104167 2.487189 2.713798 3.339659 2.745740 2.556159 2.224344 2.641283 2.494093 2.514865 2.248352 2.312442 2.598896 2.588065 2.497828 2.721991 2.567542 2.647247 2.714793 2.754027 3.104988 2.956309 2.949473 2.935079 2.974191 2.892717 2.975520 3.008789 3.029266 2.878633 3.004328 2.578858 2.903065 2.911885 2.751871 2.980140 2.706122 2.767486 2.669077 2.743999 2.816213 2.903797 2.808907 2.813948 2.990261 3.963090 3.530432 4.660253 5.028496 5.088698 13.834286 13.877808 13.836754 29.735947 57.409584 57.414515 57.414631 57.395121 57.407996 57.377040 57.397143 57.399424 57.388117 57.392424 57.384822 105.856579 105.853511 105.850667 105.845937 495.372042 1.120822020377D+03 PT4926S 2018-04-16T03:40:50.000+02:00 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 O C C C C C C C C C C C H H H H H H H H H H 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6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 O 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 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 0.74109 1.22729 0.97868 1.00423 1.15741 0.58026 1.79747 1.79580 1.79623 0.20970 0.20965 0.20802 0.69657 0.67662 0.70250 0.53076 0.45132 0.26920 1.13275 0.85895 0.97800 0.96533 0.96667 1.36029 0.97631 0.28059 0.49426 0.28460 1.13271 0.85904 0.96694 0.95949 0.98436 1.00928 1.30801 0.27070 0.41344 0.49192 1.13287 0.85889 0.98111 1.01940 1.15411 1.08304 1.01957 0.46597 0.41796 0.38708 1.13287 0.85885 0.98439 1.01095 1.21456 1.15684 0.88725 0.48397 0.45278 0.31938 1.17444 0.81411 0.76987 0.50164 0.84765 0.94447 0.76819 0.06594 0.11151 0.01674 1.17441 0.81427 0.76621 0.60361 0.76737 0.97994 0.84573 0.06718 0.21976 0.11189 1.17439 0.81420 0.74868 0.63111 0.72481 0.92875 0.94908 0.03959 0.10296 0.18144 1.17443 0.81377 0.74564 0.65453 0.78383 0.85671 0.93221 0.03479 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0.000013441 -0.000003527 -0.000003900 228.18029999999987 AuxInfo=1/0/N:16,15,14,11,12,7,8,13,10,6,9,4,5,2,3,1/E:(12,13)/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.1,13.1/rA:30SOOO1O1CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2s6;s3s6;s1;s9;s9;s10;s12;s11s13;s10;s13;s6;s7;s7;s8;s8;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000286830 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H14O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.18029999999987 0 1 AuxInfo=1/0/N:16,15,14,11,12,7,8,13,10,6,9,4,5,2,3,1/E:(12,13)/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.1,13.1/rA:30SOOO1O1CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2s6;s3s6;s1;s9;s9;s10;s12;s11s13;s10;s13;s6;s7;s7;s8;s8;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3475.inp" -scrdir="/scratch/" chk=000286830-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 000286830 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000343 0.000101 0.105598 0.031446 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.800642e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.4278282330 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 0 228.18029999999987 AuxInfo=1/0/N:16,15,14,11,12,7,8,13,10,6,9,4,5,2,3,1/E:(12,13)/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.1,13.1/rA:30SOOO1O1CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2s6;s3s6;s1;s9;s9;s10;s12;s11s13;s10;s13;s6;s7;s7;s8;s8;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.472435 0.000000 1.895862 3.184339 0.000000 1.626687 4.346224 2.830122 0.000000 1.617425 5.854509 2.860026 2.794122 0.000000 4.040006 1.511557 2.400164 4.204438 5.124331 0.000000 5.154320 1.508415 3.764787 4.895570 6.330613 1.500494 0.000000 2.825992 2.570230 1.478785 3.020368 3.764168 1.511510 2.612877 0.000000 1.883686 4.934334 2.852095 2.939040 2.851731 4.880093 6.025213 4.109598 0.000000 2.879700 4.515374 3.432334 3.406132 4.164247 4.889103 5.824059 4.473911 1.414481 0.000000 2.776315 6.189630 3.767178 4.051358 2.997155 5.980392 7.243569 5.159502 1.406084 2.498214 0.000000 4.162153 5.589761 4.670051 4.771957 5.232368 6.064946 6.992899 5.796505 2.389254 1.421292 2.814284 0.000000 4.671872 6.741870 5.312916 5.561288 5.356548 7.009033 8.092272 6.618556 2.791226 2.495928 2.453950 1.417034 0.000000 4.104780 6.987801 4.923768 5.249682 4.392947 6.958680 8.188958 6.332545 2.414211 2.877062 1.407439 2.441122 1.419988 0.000000 3.262215 3.481082 3.468690 3.176008 4.821318 4.215860 4.821991 4.037192 2.591949 1.514166 3.900814 2.551573 3.873928 4.390928 0.000000 6.188770 7.964144 6.759370 7.040161 6.813793 8.331044 9.372865 8.060167 4.308489 3.879277 3.843707 2.552932 1.517274 2.549047 5.100583 0.000000 4.527532 2.188870 2.677739 5.007985 5.455260 1.097035 2.245197 2.218923 5.172193 5.228156 6.107861 6.260766 7.079632 6.999510 4.762088 8.327992 0.000000 5.227794 2.204514 4.141261 4.653487 6.382737 2.250390 1.097510 2.821394 6.297461 6.135733 7.567941 7.390595 8.528149 8.591831 5.043639 9.859129 3.176458 0.000000 6.166478 2.208496 4.643965 5.985569 7.301836 2.250979 1.096386 3.556383 6.945673 6.684467 8.124676 7.760831 8.855257 9.005229 5.679904 10.065670 2.566845 1.859933 0.000000 2.756175 2.702772 2.129984 2.334121 3.853012 2.166206 2.746444 1.109054 4.159568 4.421663 5.340533 5.818066 6.748999 6.531717 3.776610 8.211089 3.121462 2.558298 3.817283 0.000000 3.347866 3.486929 2.120226 3.625420 3.841801 2.165909 3.132295 1.108168 4.842020 5.410362 5.719874 6.722456 7.421013 6.970141 5.101869 8.877093 2.610686 3.249592 3.930817 1.812375 0.000000 2.834892 6.705561 3.906655 4.232672 2.435174 6.266891 7.593747 5.275195 2.170835 3.473133 1.094614 3.908419 3.457333 2.191900 4.762685 4.738664 6.365341 7.877519 8.487502 5.507417 5.635413 0.000000 5.037433 5.727840 5.392972 5.437191 6.232835 6.441742 7.199555 6.374500 3.385018 2.161404 3.910852 1.096571 2.173685 3.433678 2.724437 2.751929 6.651717 7.610272 7.893237 6.343950 7.373573 5.004970 0.000000 4.943493 7.999652 5.771869 6.161909 4.936073 7.879309 9.165298 7.215929 3.410245 3.972775 2.168347 3.438290 2.185084 1.095719 5.486631 2.759402 7.846137 9.587333 9.964046 7.469135 7.761898 2.525041 4.344114 0.000000 3.106046 3.739749 3.667790 2.499056 4.660253 4.419550 4.871188 4.006854 2.901767 2.173850 4.250208 3.312702 4.549663 4.912926 1.103987 5.819941 5.159109 4.848715 5.827581 3.460236 5.020885 4.984846 3.538470 5.990057 0.000000 3.250236 2.423752 2.851278 3.272682 4.827764 3.178878 3.809498 3.242034 2.962662 2.180420 4.288943 3.265542 4.510947 4.910625 1.105582 5.757112 3.704127 4.165032 4.630416 3.142354 4.339553 5.044168 3.457999 5.986165 1.770182 0.000000 4.354841 3.920011 4.481729 4.185226 5.894034 4.920301 5.334943 4.975540 3.480783 2.161430 4.659155 2.632567 4.048986 4.872033 1.102091 5.021093 5.419959 5.584538 6.077710 4.705120 6.067638 5.616993 2.339979 5.946362 1.793528 1.785896 0.000000 6.694655 7.919342 7.156148 7.381575 7.515410 8.473699 9.385235 8.353750 4.824817 4.081472 4.634835 2.660707 2.181594 3.471474 5.048707 1.102712 8.498053 9.878894 10.026832 8.455155 9.252985 5.616030 2.396104 3.831008 5.812957 5.726706 4.732546 0.000000 6.660496 8.335657 7.037083 7.687104 7.165360 8.598509 9.718563 8.392876 4.819799 4.532488 4.193186 3.290537 2.174967 2.861396 5.786677 1.105830 8.455356 10.297204 10.344537 8.678127 9.149024 4.973037 3.530338 2.802333 6.593352 6.292481 5.754878 1.785342 0.000000 6.654071 8.832206 7.463589 7.445253 7.137241 9.174786 10.219238 8.775922 4.818320 4.526711 4.199105 3.281746 2.175263 2.870583 5.780997 1.105984 9.230711 10.633786 10.966933 8.854146 9.562363 4.981222 3.516570 2.819831 6.357579 6.543351 5.724172 1.785031 1.778325 0.000000 C11H14O4S 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 0 228.18029999999987 AuxInfo=1/0/N:16,15,14,11,12,7,8,13,10,6,9,4,5,2,3,1/E:(12,13)/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.1,13.1/rA:30SOOO1O1CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2s6;s3s6;s1;s9;s9;s10;s12;s11s13;s10;s13;s6;s7;s7;s8;s8;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7511553 0.2843206 0.2333447 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= 7384 LenP2D= 23635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.24D-04 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1124.71405718990 -1124.38514241308 0.328914776825 -1124.43921953023 -0.054077117152 -1124.45318965856 -0.013970128335 -1125.21993301196 -0.766743353401 -1125.08050621635 0.139426795609 -1125.27671875828 -0.196212541926 -1125.31341497964 -0.036696221357 -1125.31818966577 -0.004774686129 -1125.31879406681 -0.000604401043 -1125.31881720243 -0.000023135625 -1125.31892012312 -0.000102920689 -1125.31891838960 0.000001733519 -1125.31892049664 -0.000002107030 -1125.31892049324 0.000000003397 -1125.31892066156 -0.000000168318 -1125.31892067103 -0.000000009472 -1125.31892067403 -0.000000003005 -1125.31892067437 -0.000000000336 -1125.31892067438 -0.000000000008 -1125.31892067435 0.000000000024 -1125.31892067 21 1.120822194084e+03 -5.127329430004e+03 1.639760487013e+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=190202036. 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= 3.78D+02 8.06D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.08D-15 1.08D-09 XBig12= 2.62D+02 2.74D+00. 90 vectors produced by pass 2 Test12= 9.08D-15 1.08D-09 XBig12= 9.20D-01 1.57D-01. 90 vectors produced by pass 3 Test12= 9.08D-15 1.08D-09 XBig12= 7.46D-04 2.59D-03. 65 vectors produced by pass 4 Test12= 9.08D-15 1.08D-09 XBig12= 7.11D-08 2.13D-05. 8 vectors produced by pass 5 Test12= 9.08D-15 1.08D-09 XBig12= 4.81D-12 2.22D-07. 3 vectors produced by pass 6 Test12= 9.08D-15 1.08D-09 XBig12= 1.17D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 436 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.398 -2.311 156.249 -15.517 -11.975 109.829 360.524 9.735 345.121 -49.659 -42.630 255.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1595.900S 2018-04-16T03:47:37.000+02:00 -88.30778 -18.79726 -18.78534 -18.78139 -18.77852 -9.97103 -9.96500 -9.96383 -9.96091 -9.95036 -9.94133 -9.93563 -9.92561 -9.92426 -9.90832 -9.89177 -7.89859 -5.91843 -5.91691 -5.91572 -0.99325 -0.97464 -0.91425 -0.89309 -0.81276 -0.73964 -0.71832 -0.68882 -0.66031 -0.63692 -0.61540 -0.59964 -0.56642 -0.54616 -0.53137 -0.48795 -0.47036 -0.45322 -0.45005 -0.43187 -0.42200 -0.41695 -0.40666 -0.40057 -0.39281 -0.38426 -0.37451 -0.36232 -0.36059 -0.34788 -0.34537 -0.33410 -0.32986 -0.32365 -0.32216 -0.29078 -0.26715 -0.25909 -0.25742 -0.25106 -0.24918 -0.24007 -0.23643 -0.22379 -0.12000 -0.08154 -0.05796 -0.03588 0.00144 0.00841 0.01737 0.02737 0.07617 0.07634 0.08472 0.09478 0.10074 0.11100 0.11935 0.12512 0.12923 0.13699 0.14053 0.15488 0.15889 0.16164 0.16714 0.17141 0.17790 0.19096 0.19931 0.20800 0.22915 0.23445 0.23528 0.24913 0.25392 0.26930 0.27858 0.28283 0.28456 0.29114 0.29919 0.31682 0.32463 0.33468 0.34355 0.35312 0.35607 0.35654 0.36201 0.36618 0.37186 0.37368 0.38355 0.39965 0.40096 0.40975 0.42005 0.42696 0.44272 0.45559 0.46644 0.49719 0.50800 0.51645 0.54030 0.54851 0.58398 0.60607 0.61550 0.62193 0.63218 0.67275 0.69429 0.70826 0.71730 0.72847 0.75888 0.76180 0.78877 0.79572 0.80569 0.82174 0.83453 0.86697 0.87537 0.88211 0.91199 0.93114 0.93888 0.96082 0.98620 0.99836 1.00455 1.01760 1.03990 1.05115 1.06895 1.08231 1.10382 1.12605 1.13120 1.15296 1.17979 1.19987 1.24609 1.26365 1.29808 1.30899 1.37702 1.39788 1.41370 1.47371 1.58950 1.69459 5.04821 5.10530 5.15906 7.35926 22.27639 22.37147 22.52023 22.53466 22.56236 22.59395 22.61251 22.64819 22.65748 22.68841 22.77200 41.39429 41.42619 41.46065 41.49386 191.59717 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 O C C C C C C C C C C C H H H H H H H H H H H H H H 0.967589 -0.297778 -0.396129 -0.520166 -0.501821 -0.014491 -0.350395 -0.294732 -0.219384 0.515568 -0.254040 -0.591425 0.479197 -0.361015 -0.823430 -0.803474 0.255576 0.224973 0.228964 0.252412 0.219172 0.297175 0.247555 0.246999 0.267813 0.299509 0.220593 0.230184 0.237329 0.237670 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 O C C C C C C C C C C C 0.967589 -0.297778 -0.396129 -0.520166 -0.501821 0.241086 0.103543 0.176852 -0.219384 0.515568 0.043135 -0.343870 0.479197 -0.114015 -0.035515 -0.098291 0.00000 4.05657447e-01 -1.32399957e+00 -6.09652448e-01 2.20398219e+02 -2.31118157e+00 1.56249266e+02 -1.55170428e+01 -1.19746302e+01 1.09829304e+02 -28.3791 -15.9658 -6.4503 -0.0022 -0.0006 0.0009 10.6145 24.1357 40.3951 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 -28.2870 23.6334 40.3075 51.7046 63.9262 87.3994 112.4221 131.9584 147.6198 172.6381 204.1303 216.7251 224.1771 238.0201 272.5040 290.4260 318.1976 364.4860 378.5940 417.5129 450.6219 455.7391 463.9162 534.1920 543.6515 556.1426 585.9153 696.8497 708.0176 711.7554 811.9071 825.3298 833.0825 871.6442 893.8352 915.5907 923.7874 949.3537 951.1334 975.4653 985.2356 990.7216 1023.4582 1029.2655 1046.1707 1051.1194 1097.7884 1110.3943 1140.6120 1150.6007 1176.0584 1223.9465 1241.5108 1245.8540 1285.1003 1323.9522 1368.8303 1390.5716 1392.0158 1401.9263 1412.3575 1452.0550 1454.8983 1461.5912 1469.4488 1476.5747 1479.2088 1487.8640 1580.1869 1606.2810 2968.6772 2983.1602 2990.7830 3035.0163 3062.4577 3067.3637 3073.7759 3093.3199 3101.8991 3118.8134 3130.2473 3139.3124 3162.7416 3176.1472 1.0296 5.4783 4.7906 4.7200 4.2396 2.7854 1.3749 4.6823 4.6468 5.1312 2.7951 4.8290 6.1211 6.3092 4.9404 3.3297 4.7532 5.8466 3.2115 3.9263 3.1779 3.5051 7.2602 5.3419 4.1652 4.9799 6.3277 5.5462 3.4194 5.1641 3.4978 5.9277 1.3865 2.2979 1.2815 3.1512 4.3777 1.6339 11.0536 1.3257 2.4375 2.3467 1.5108 1.2952 1.5383 1.6060 1.4718 1.3567 1.6707 1.4217 1.6139 1.2785 1.4564 2.5034 1.5821 1.2756 4.9386 1.8808 2.2258 1.4587 1.2406 1.2657 1.7344 1.0445 1.0451 1.1781 1.1776 1.1527 6.1294 6.4558 1.0554 1.0375 1.0375 1.1063 1.0974 1.0531 1.0963 1.0990 1.1000 1.0915 1.0915 1.0891 1.0963 1.1188 0.0005 0.0018 0.0046 0.0074 0.0102 0.0125 0.0102 0.0480 0.0597 0.0901 0.0686 0.1336 0.1812 0.2106 0.2162 0.1655 0.2836 0.4576 0.2712 0.4032 0.3802 0.4289 0.9206 0.8981 0.7253 0.9075 1.2799 1.5868 1.0099 1.5414 1.3585 2.3790 0.5669 1.0286 0.6032 1.5564 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