Gaussian 09 GINC-KIMIK2033 CBGUSER 000220315 EM64L-G09RevD.01 6-Dec-2017 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 128.106 0 1 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/rA:18SOOOCCCCHHHHHHHHHH/rB:s1;;;s1;s2;s3s5;s4s6;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6715.inp" -scrdir="/scratch/" chk=000220315.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 2 5 6 7 17 8 18 7 9 10 8 11 12 13 14 15 16 1.681 1.8056 1.4483 1.4329 0.9835 1.4309 0.9777 1.5227 1.106 1.1121 1.5332 1.1021 1.1122 1.1094 1.1051 1.1028 1.1131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 7 8 1 1 1 7 7 9 2 2 2 8 8 11 3 3 3 5 5 13 4 4 4 6 6 15 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 17 18 7 9 10 9 10 10 8 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 103.0596 114.4355 110.3869 110.8378 109.8304 109.457 108.9066 111.6238 111.0607 105.8572 103.3382 108.1742 110.6503 113.1304 111.3024 110.0221 111.4151 102.594 109.2754 111.4983 112.2857 109.3253 111.3513 109.4204 102.9059 112.4161 110.672 109.6551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 2 1 1 1 17 17 17 18 18 18 1 1 1 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 5 5 5 6 6 6 7 7 7 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 7 9 10 8 11 12 5 13 14 6 15 16 3 13 14 3 13 14 3 13 14 4 15 16 4 15 16 4 15 16 -77.8999 110.8699 -126.2512 -10.9539 164.8609 -74.9571 45.6285 74.1201 -166.4748 -50.5393 -62.3552 62.5312 179.0619 -47.6204 -161.5869 75.3327 -169.2117 76.8217 -46.2586 72.9087 -41.0579 -164.1382 -117.8676 118.9414 -4.0511 125.3981 2.2071 -120.7854 0.9139 -122.2771 114.7304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 108 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 18 18 18 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= 2628 NPrTT= 12758 LenC2= 2518 LenP2D= 8652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.94D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00393 0.00602 0.00892 0.01397 0.01554 0.02270 0.04528 0.05037 0.05334 0.05426 0.05612 0.05998 0.06326 0.07084 0.10865 0.11251 0.11509 0.11751 0.12843 0.13627 0.13950 0.14987 0.15250 0.17262 0.19789 0.22046 0.22725 0.23772 0.27392 0.29496 0.30904 0.31970 0.32267 0.32570 0.32714 0.32750 0.32993 0.33204 0.33859 0.34214 0.38477 0.39211 0.41692 0.46957 0.50553 0.51782 0.77807 1.22795 RFO step: Lambda=-1.58349335D-06. 1 2 3 0.00281511 0.00001360 0.00000000 0.00000628 0.00000129 0.00000129 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.45222 3.59182 2.81172 2.79666 1.88424 2.75114 1.90354 2.91147 2.08342 2.08901 2.90368 2.09413 2.09582 2.08382 2.09292 2.10764 2.08534 1.74379 2.03161 1.85834 1.94365 1.94831 1.88901 1.81441 1.94995 1.92848 1.92888 1.95317 1.83061 1.92917 1.90856 1.94945 1.88792 1.95324 1.83244 1.90875 1.91923 1.94972 1.89613 2.01331 1.93952 1.84635 1.86931 1.90846 1.88342 -1.51803 2.01611 -2.11410 -0.06293 1.88556 -2.33018 -0.29919 1.07795 -3.12385 -1.09206 -0.74646 1.38529 -2.85820 -0.90480 -2.93427 1.24217 -3.02280 1.23092 -0.87583 1.10520 -0.92426 -3.03101 -1.13302 2.98123 0.94469 3.12962 0.96069 -1.07585 1.04048 -1.12846 3.11819 -0.00013 0.00012 0.00017 0.00000 0.00001 0.00000 0.00003 -0.00010 0.00009 -0.00001 0.00000 -0.00006 -0.00017 -0.00003 -0.00003 -0.00004 0.00009 0.00023 -0.00043 0.00011 -0.00018 -0.00013 -0.00009 0.00011 0.00013 0.00000 -0.00003 0.00007 -0.00007 -0.00005 0.00000 0.00000 0.00005 -0.00008 -0.00007 0.00008 0.00011 -0.00006 0.00002 -0.00014 -0.00007 0.00007 0.00017 0.00001 -0.00004 -0.00008 -0.00011 -0.00009 -0.00011 -0.00010 -0.00011 -0.00011 0.00001 0.00005 0.00008 0.00002 0.00008 0.00004 -0.00010 -0.00003 -0.00009 0.00001 0.00008 0.00002 -0.00005 0.00002 -0.00004 -0.00005 0.00002 -0.00004 0.00000 0.00007 0.00001 -0.00006 0.00000 -0.00005 -0.00036 0.00031 0.00061 0.00008 0.00023 -0.00048 0.00002 -0.00009 0.00026 -0.00005 -0.00005 -0.00011 -0.00047 -0.00018 -0.00005 -0.00005 0.00042 0.00286 -0.00062 -0.00006 -0.00013 -0.00083 -0.00112 0.00167 0.00056 0.00025 -0.00049 0.00081 -0.00155 -0.00080 -0.00142 0.00170 0.00105 -0.00067 -0.00049 0.00021 0.00067 -0.00030 0.00061 0.00089 -0.00137 0.00117 0.00126 -0.00163 -0.00048 0.00521 0.00037 -0.00025 -0.00049 -0.00361 -0.00583 -0.00584 0.00285 0.00300 0.00355 0.00798 0.00924 0.00864 -0.00169 -0.00110 -0.00213 -0.00005 0.00054 -0.00049 0.00002 0.00060 -0.00043 -0.00611 -0.00592 -0.00521 -0.00381 -0.00362 -0.00291 -0.00526 -0.00507 -0.00435 -0.00017 0.00021 0.00042 0.00013 -0.00014 0.00028 0.00012 -0.00011 0.00000 0.00000 -0.00013 -0.00004 -0.00011 0.00006 -0.00008 -0.00008 -0.00002 0.00040 0.00031 0.00072 -0.00031 -0.00058 -0.00044 0.00026 0.00000 0.00054 0.00022 -0.00003 -0.00043 0.00028 0.00014 -0.00005 0.00007 0.00027 0.00008 -0.00028 0.00027 -0.00032 -0.00001 0.00004 0.00023 -0.00049 -0.00004 0.00017 0.00010 0.00055 -0.00031 -0.00100 -0.00082 -0.00062 -0.00072 -0.00074 0.00236 0.00288 0.00278 -0.00031 -0.00015 -0.00019 -0.00044 -0.00086 -0.00083 0.00055 0.00012 0.00015 -0.00013 -0.00055 -0.00052 0.00050 0.00020 0.00002 0.00095 0.00065 0.00047 0.00081 0.00051 0.00033 -0.00053 0.00053 0.00103 0.00021 0.00010 -0.00020 0.00014 -0.00021 0.00026 -0.00004 -0.00018 -0.00015 -0.00058 -0.00013 -0.00013 -0.00012 0.00040 0.00326 -0.00031 0.00067 -0.00044 -0.00141 -0.00157 0.00193 0.00055 0.00079 -0.00028 0.00078 -0.00197 -0.00052 -0.00128 0.00165 0.00111 -0.00040 -0.00042 -0.00007 0.00094 -0.00061 0.00061 0.00094 -0.00114 0.00068 0.00122 -0.00145 -0.00038 0.00577 0.00006 -0.00125 -0.00131 -0.00423 -0.00654 -0.00658 0.00521 0.00588 0.00633 0.00767 0.00909 0.00844 -0.00213 -0.00197 -0.00297 0.00050 0.00066 -0.00034 -0.00011 0.00005 -0.00095 -0.00561 -0.00572 -0.00519 -0.00286 -0.00297 -0.00244 -0.00445 -0.00456 -0.00402 3.45169 3.59234 2.81275 2.79687 1.88433 2.75095 1.90368 2.91127 2.08368 2.08896 2.90350 2.09398 2.09524 2.08369 2.09280 2.10751 2.08574 1.74705 2.03130 1.85901 1.94321 1.94690 1.88744 1.81634 1.95050 1.92927 1.92861 1.95395 1.82864 1.92865 1.90728 1.95110 1.88903 1.95284 1.83203 1.90867 1.92018 1.94911 1.89674 2.01425 1.93838 1.84703 1.87052 1.90701 1.88305 -1.51227 2.01617 -2.11535 -0.06424 1.88133 -2.33672 -0.30576 1.08316 -3.11797 -1.08573 -0.73879 1.39438 -2.84976 -0.90693 -2.93623 1.23920 -3.02229 1.23159 -0.87617 1.10510 -0.92421 -3.03196 -1.13864 2.97550 0.93950 3.12676 0.95771 -1.07829 1.03603 -1.13302 3.11417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000428 0.000096 0.009263 0.002817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.498112e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 2 5 6 7 17 8 18 7 9 10 8 11 12 13 14 15 16 1.8268 1.9007 1.4879 1.4799 0.9971 1.4558 1.0073 1.5407 1.1025 1.1055 1.5366 1.1082 1.1091 1.1027 1.1075 1.1153 1.1035 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 2 1 7 8 1 1 1 7 7 9 2 2 2 8 8 11 3 3 3 5 5 13 4 4 4 6 6 15 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 17 18 7 9 10 9 10 10 8 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 99.9118 116.4029 106.4752 111.3629 111.6301 108.2323 103.9581 111.7239 110.4939 110.5169 111.9081 104.8865 110.5332 109.3527 111.6951 108.1699 111.9122 104.9911 109.3631 109.9639 111.7108 108.6403 115.3542 111.1264 105.7882 107.1034 109.3468 107.9122 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 5 2 2 2 1 1 1 17 17 17 18 18 18 1 1 1 9 9 9 10 10 10 2 2 2 11 11 11 12 12 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 5 5 5 6 6 6 7 7 7 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 7 9 10 8 11 12 5 13 14 6 15 16 3 13 14 3 13 14 3 13 14 4 15 16 4 15 16 4 15 -86.977 115.5148 -121.129 -3.6056 108.0346 -133.5093 -17.1422 61.7619 -178.9832 -62.5706 -42.7688 79.3713 -163.763 -51.8414 -168.1212 71.1708 -173.1934 70.5268 -50.1812 63.3236 -52.9562 -173.6642 -64.9174 170.8117 54.1265 179.3142 55.0433 -61.6419 59.6151 -64.6558 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.106 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/rA:18SOOOCCCCHHHHHHHHHH/rB:s1;;;s1;s2;s3s5;s4s6;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.680992 0.000000 2.945744 3.513596 0.000000 4.701374 3.349874 4.481075 0.000000 1.805637 2.730895 2.442391 4.676208 0.000000 2.633892 1.448266 3.094149 2.448636 3.329565 0.000000 2.728447 3.702099 1.432924 5.103171 1.522714 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2.798431 2.321053 1.105455 3.205936 2.188221 3.083963 1.814346 0.000000 3.594342 2.071001 4.579947 3.458558 4.618558 1.108164 5.269726 2.172000 5.515324 4.215130 0.000000 2.782143 2.145099 2.953908 2.833014 3.638466 1.109062 3.863528 2.202494 4.668010 3.515568 1.795705 0.000000 3.825314 4.657629 2.061653 3.360372 2.179403 4.854288 1.102709 4.612343 2.611944 2.482489 5.962096 4.635977 0.000000 3.167790 4.581431 2.122187 4.351879 2.205167 4.956656 1.107528 5.257398 2.514032 3.116479 5.997882 4.501679 1.795352 0.000000 4.707256 3.435462 4.101416 2.129286 4.812167 2.147782 5.027113 1.115313 5.826820 4.118223 2.435829 2.536028 5.322350 5.983738 0.000000 4.239776 2.709896 4.507843 2.052180 4.221188 2.168463 4.930166 1.103513 5.038151 3.308014 2.508613 3.104396 5.186488 5.944970 1.794082 0.000000 2.637110 3.394419 0.997097 3.174476 2.669975 3.146896 2.005336 3.635453 3.641589 3.099842 4.108605 2.381189 2.877421 2.371093 4.114419 4.577731 0.000000 3.499769 3.234993 1.813169 1.007307 2.837693 2.655142 2.598939 2.050011 3.878289 2.382192 3.683397 2.551930 2.786754 3.611561 2.559672 2.903048 2.292597 0.000000 1.8800546 1.4626375 0.9866221 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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 12758 LenC2= 2541 LenP2D= 8820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 6.59D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -781.334023241118 -781.335680665653 -0.001657424536 -781.515185441902 -0.179504776249 -781.517001119827 -0.001815677924 -781.525642376801 -0.008641256974 -781.526109451976 -0.000467075175 -781.526144522400 -0.000035070424 -781.526147651740 -0.000003129340 -781.526188484176 -0.000040832436 -781.526188590439 -0.000000106263 -781.526188598583 -0.000000008144 -781.526188650066 -0.000000051483 -781.526188652057 -0.000000001991 -781.526188652102 -0.000000000045 -781.526188652116 -0.000000000015 -781.526188652118 -0.000000000002 -781.526188652 16 7.793878505657e+02 -2.824600334134e+03 7.745288961969e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18324732. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.55592615e-01 3.89228927e-01 -5.17933393e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.046529848 0.045730892 0.031395910 -0.041163762 -0.013541750 0.008024972 -0.008077979 0.001157042 -0.026111815 -0.003328503 -0.027522007 -0.004606355 0.007626883 -0.031930921 0.005295841 -0.014143854 -0.000315308 -0.008429722 0.013168344 -0.012666169 -0.007373212 -0.006111942 0.002946308 0.004271827 0.000539136 0.001254058 -0.000543310 0.000213568 0.006004295 -0.000631370 -0.000114107 0.003921705 -0.004572957 -0.003826452 0.001536313 0.000515249 0.003298770 0.001874095 0.006859967 0.003687926 -0.001925766 0.004878950 -0.002563094 0.006690518 0.001824757 0.003680269 0.009391983 -0.004463803 -0.001404419 0.006430658 0.003663684 0.001989368 0.000964053 -0.009998612 0.046529848 0.014327319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.559346073027 -781.559413073158 -0.000067000131 -781.559410099406 0.000002973752 -781.559415784855 -0.000005685450 -781.559415827617 -0.000000042762 -781.559415956860 -0.000000129243 -781.559415959238 -0.000000002378 -781.559415959618 -0.000000000380 -781.559415959618 0.000000000000 -781.559415959626 -0.000000000008 -781.559415960 10 7.786940555772e+02 -2.836873176813e+03 7.810357151400e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18328277. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 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 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 -88.127839 -18.794402 -18.790833 -18.740357 -9.969505 -9.955120 -9.943731 -9.933578 -7.725748 -5.751447 -5.744301 -5.733403 -0.955618 -0.927497 -0.905870 -0.730733 -0.678937 -0.636249 -0.569547 -0.543622 -0.478049 -0.449333 -0.435472 -0.422630 -0.408998 -0.404873 -0.385350 -0.362611 -0.355205 -0.325681 -0.307813 -0.289147 -0.276507 -0.247865 -0.228691 -0.216946 -0.205699 -0.091751 -0.003658 0.023565 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1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74116 1.22717 0.97982 1.00675 1.10868 0.86156 1.78257 1.79471 1.81369 0.21423 0.21171 0.20884 0.47777 0.64795 0.89148 0.27056 0.48581 0.97665 1.13267 0.85913 0.96498 0.95900 0.88424 1.35311 1.07443 0.31615 0.52532 0.36074 1.13236 0.85951 0.94382 0.91393 1.24319 1.03156 1.15960 0.48773 0.25950 0.43572 1.13230 0.85955 0.93998 0.90850 1.06685 1.12301 1.26099 0.27686 0.43073 0.46635 1.17435 0.81420 0.72038 0.78352 0.96117 0.78982 0.89502 0.26859 0.12171 0.16935 1.17448 0.81419 0.75401 0.59193 0.89369 0.92484 0.75151 0.16973 0.13306 0.09976 1.17444 0.81429 0.74607 0.58435 0.87545 0.92323 0.77485 0.10894 0.22760 0.05535 1.17441 0.81432 0.74629 0.57781 0.83370 0.80660 0.94695 0.09444 0.07857 0.19676 0.50760 0.22544 0.49296 0.16647 0.51082 0.26204 0.51288 0.29238 0.51291 0.24018 0.51460 0.26563 0.51050 0.30700 0.51329 0.26040 0.47750 0.17598 0.46105 0.16768 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O C C C C H H H H H H H H H H 0.298878 -0.429782 -0.466941 -0.465130 -0.698094 -0.307201 -0.284581 -0.269852 0.266964 0.340570 0.227147 0.194739 0.246907 0.219776 0.182498 0.226310 0.346521 0.371270 0.00000 6.38493016e-01 4.54365098e-01 -3.20487602e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6229 1.1549 -0.8146 2.1520 -48.4092 -57.7616 -63.2362 -5.2896 3.7517 -6.9526 8.0598 -1.2926 -6.7672 -5.2896 3.7517 -6.9526 -13.3266 -46.2861 -66.6149 1.4364 -12.2903 -16.0043 -4.6435 -22.4247 -25.0735 0.8952 -747.9838 -408.9326 -481.1801 25.1612 -37.5482 21.0336 -111.6368 -24.7741 -129.3072 -198.5303 -217.9462 -150.0573 -45.5391 -20.8645 16.0107 0 -781.559416 3.18E-9 1.215E-4 5.992255,-0.9610028,-5.0312521,-3.9327136,2.7892743,-5.1690537 C01 [X(C4H10O3S1)] 0.638493 0.4543651 -0.3204876 @ -0.000100323 -0.000030302 -0.000030689 0.000040080 0.000220223 0.000283375 -0.000107132 -0.000071612 0.000121863 -0.000029922 -0.000115640 -0.000107498 -0.000038721 -0.000211577 -0.000249036 0.000181749 0.000070800 -0.000486081 0.000091079 -0.000035180 0.000079779 -0.000021775 0.000194158 -0.000063039 0.000042424 0.000084724 0.000120028 0.000025760 -0.000027452 0.000053073 0.000001469 -0.000102010 0.000082253 -0.000046059 -0.000061395 0.000163989 -0.000013960 0.000048510 -0.000082905 -0.000061113 0.000065831 0.000073441 0.000019025 -0.000154016 -0.000005337 -0.000047231 -0.000015444 0.000073812 0.000036992 0.000027560 -0.000080015 0.000027658 0.000112821 0.000052987 128.106 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/rA:18SOOOCCCCHHHHHHHHHH/rB:s1;;;s1;s2;s3s5;s4s6;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000220315 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H10O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.106 0 1 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/rA:18SOOOCCCCHHHHHHHHHH/rB:s1;;;s1;s2;s3s5;s4s6;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-623.inp" -scrdir="/scratch/" chk=000220315-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000458 0.000143 0.016877 0.005215 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.988063e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 495.5839946368 108 244 108 37 37 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.106 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/rA:18SOOOCCCCHHHHHHHHHH/rB:s1;;;s1;s2;s3s5;s4s6;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.826837 0.000000 3.132649 3.785474 0.000000 3.771662 3.077114 2.767149 0.000000 1.900709 2.854017 2.503137 3.112730 0.000000 2.822867 1.487896 3.530555 2.529095 3.598112 0.000000 2.853996 3.905832 1.479928 3.277047 1.540685 4.181634 0.000000 3.796251 2.506181 3.607341 1.455843 3.831858 1.536563 4.273616 0.000000 2.477793 3.582943 3.461506 4.068027 1.102500 4.557836 2.201509 4.800545 0.000000 2.418339 2.587511 2.798431 2.321053 1.105455 3.205936 2.188222 3.083963 1.814346 0.000000 3.594343 2.071001 4.579947 3.458558 4.618558 1.108164 5.269726 2.172000 5.515324 4.215130 0.000000 2.782143 2.145099 2.953908 2.833014 3.638466 1.109062 3.863528 2.202494 4.668010 3.515568 1.795705 0.000000 3.825315 4.657629 2.061653 3.360372 2.179403 4.854288 1.102709 4.612343 2.611945 2.482489 5.962097 4.635977 0.000000 3.167790 4.581431 2.122186 4.351879 2.205167 4.956655 1.107527 5.257397 2.514033 3.116479 5.997882 4.501679 1.795353 0.000000 4.707257 3.435462 4.101417 2.129287 4.812168 2.147782 5.027114 1.115313 5.826820 4.118223 2.435829 2.536028 5.322350 5.983738 0.000000 4.239776 2.709896 4.507843 2.052181 4.221188 2.168463 4.930166 1.103513 5.038150 3.308013 2.508613 3.104396 5.186488 5.944970 1.794082 0.000000 2.637110 3.394419 0.997097 3.174476 2.669975 3.146896 2.005336 3.635453 3.641589 3.099843 4.108605 2.381189 2.877422 2.371092 4.114420 4.577731 0.000000 3.499769 3.234993 1.813169 1.007307 2.837693 2.655142 2.598940 2.050011 3.878290 2.382192 3.683397 2.551930 2.786754 3.611561 2.559672 2.903048 2.292597 0.000000 C4H10O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.106 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/rA:18SOOOCCCCHHHHHHHHHH/rB:s1;;;s1;s2;s3s5;s4s6;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 1.8800547 1.4626375 0.9866221 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= 2628 NPrTT= 12758 LenC2= 2541 LenP2D= 8820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 6.59D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -781.368917774349 -781.147434448367 0.221483325982 -781.417365122129 -0.269930673762 -781.534336807289 -0.116971685160 -781.549487139572 -0.015150332283 -781.558984670289 -0.009497530717 -781.559549181983 -0.000564511694 -781.559591802847 -0.000042620864 -781.559595617908 -0.000003815061 -781.559429128568 0.000166489340 -781.559429244279 -0.000000115711 -781.559429227221 0.000000017059 -781.559429270476 -0.000000043256 -781.559429274008 -0.000000003532 -781.559429274256 -0.000000000249 -781.559429274283 -0.000000000027 -781.559429274277 0.000000000006 -781.559429274 17 7.786938833993e+02 -2.836872769322e+03 7.810354620114e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18328457. IVT= 55054 IEndB= 55054 NGot= 939524096 MDV= 922143602 LenX= 922143602 LenY= 922131497 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18322036. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.61D-15 1.75D-09 XBig12= 1.22D+02 5.69D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.61D-15 1.75D-09 XBig12= 4.56D+01 1.61D+00. 54 vectors produced by pass 2 Test12= 4.61D-15 1.75D-09 XBig12= 1.10D-01 5.37D-02. 54 vectors produced by pass 3 Test12= 4.61D-15 1.75D-09 XBig12= 7.29D-05 1.04D-03. 27 vectors produced by pass 4 Test12= 4.61D-15 1.75D-09 XBig12= 4.46D-09 1.09D-05. 4 vectors produced by pass 5 Test12= 4.61D-15 1.75D-09 XBig12= 6.75D-13 1.40D-07. 1 vectors produced by pass 6 Test12= 4.61D-15 1.75D-09 XBig12= 1.63D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 248 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.615 1.419 69.976 5.415 3.815 59.138 155.902 5.236 120.669 6.357 9.727 100.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT375.700S Wed Dec 6 02:51:28 2017 -88.12786 -18.79440 -18.79084 -18.74036 -9.96951 -9.95511 -9.94372 -9.93360 -7.72576 -5.75146 -5.74431 -5.73342 -0.95562 -0.92749 -0.90587 -0.73074 -0.67893 -0.63625 -0.56955 -0.54362 -0.47805 -0.44933 -0.43547 -0.42264 -0.40899 -0.40487 -0.38535 -0.36261 -0.35520 -0.32569 -0.30782 -0.28915 -0.27651 -0.24787 -0.22869 -0.21695 -0.20570 -0.09176 -0.00367 0.02356 0.06746 0.09034 0.09646 0.10442 0.11754 0.12556 0.13803 0.14958 0.16849 0.17498 0.18710 0.19423 0.20343 0.22842 0.26095 0.26826 0.28614 0.29524 0.30900 0.31550 0.31999 0.33745 0.34148 0.38161 0.39990 0.41551 0.49861 0.53736 0.58465 0.60237 0.65834 0.69387 0.72852 0.73162 0.77382 0.81355 0.83345 0.84392 0.88360 0.89232 0.90737 0.92664 0.96739 0.99207 1.03455 1.06397 1.08698 1.09142 1.10133 1.14796 1.21581 1.22519 1.25390 1.50906 1.57987 1.70685 5.10299 5.12474 5.14844 7.32992 22.43986 22.45400 22.58078 22.59199 41.43056 41.44347 41.52665 191.55339 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O C C C C H H H H H H H H H H 0.298847 -0.429768 -0.466933 -0.465196 -0.698312 -0.307161 -0.284479 -0.269647 0.267010 0.340614 0.227118 0.194712 0.246896 0.219770 0.182466 0.226254 0.346536 0.371271 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O O O C C C C 0.298847 -0.429768 -0.120397 -0.093925 -0.090687 0.114669 0.182187 0.139074 0.00000 -5.30568317e-01 9.27402258e-02 6.53214574e-01 9.26153859e+01 1.41927580e+00 6.99756415e+01 5.41484521e+00 3.81510422e+00 5.91384553e+01 -24.4906 -15.1157 -0.0013 0.0011 0.0026 21.6188 108.4046 127.1476 135.1796 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 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 108.3521 126.9799 135.0842 168.2627 180.3040 230.3095 258.5420 297.4874 351.6454 438.0202 470.7006 526.1101 579.2999 611.5908 711.6044 802.1919 821.5218 839.2672 907.8486 979.8404 1005.2649 1017.0794 1058.3562 1078.3761 1145.9980 1186.8558 1198.2028 1237.9758 1287.6329 1323.2003 1342.3805 1352.5615 1364.7165 1412.9346 1416.8068 1443.5117 1455.5347 1465.1365 2921.3507 2972.2634 2996.7371 3006.0474 3035.0129 3068.8297 3086.0389 3099.7435 3248.2048 3454.6438 3.3842 5.1050 5.2055 3.3294 5.6330 4.0176 2.5694 3.3643 3.6207 1.9831 2.1334 1.4869 5.7806 4.1154 1.1122 1.9930 3.7266 2.2370 2.1530 3.1255 2.0470 2.2856 2.4778 2.6906 1.1187 1.2011 1.1592 1.0982 1.2351 1.1726 1.2157 1.2296 1.1960 1.0859 1.1572 1.0987 1.0749 1.0778 1.0695 1.0581 1.0647 1.0598 1.1036 1.0932 1.1001 1.1054 1.0701 1.0646 0.0234 0.0485 0.0560 0.0555 0.1079 0.1256 0.1012 0.1754 0.2638 0.2242 0.2785 0.2425 1.1430 0.9070 0.3318 0.7556 1.4818 0.9284 1.0455 1.7680 1.2188 1.3930 1.6353 1.8435 0.8656 0.9968 0.9806 0.9917 1.2065 1.2096 1.2908 1.3253 1.3124 1.2773 1.3686 1.3489 1.3418 1.3631 5.3776 5.5073 5.6336 5.6427 5.9892 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