Gaussian 09 GINC-KIMIK2019 CBGUSER 000219476 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 112.1728 0 1 AuxInfo=1/0/N:6,4,5,3,1,2/E:(2,3)(5,6)/rA:16SSCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s4;s4;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27314.inp" -scrdir="/scratch/" chk=000219476.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 000219476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 32 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 (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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 4 15 5 16 4 5 6 7 8 9 10 11 12 13 14 1.8169 1.3484 1.8176 1.3494 1.531 1.5354 1.5359 1.1216 1.1041 1.1129 1.1062 1.1082 1.0956 1.0954 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 4 4 4 5 5 6 1 1 1 3 3 8 2 2 2 3 3 10 3 3 3 12 12 13 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 16 5 6 7 6 7 7 3 8 9 8 9 9 3 10 11 10 11 11 12 13 14 13 14 14 99.9951 99.7354 110.568 111.4042 109.0525 108.8794 108.8707 107.9969 111.2773 110.6406 105.5393 111.8694 111.2185 105.99 112.1215 109.587 106.415 110.9579 111.3765 106.1129 111.6522 112.1088 111.4336 107.6286 106.417 107.3027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 16 16 16 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 8 9 3 10 11 1 8 9 1 8 9 1 8 9 2 10 11 2 10 11 2 10 11 12 13 14 12 13 14 12 13 14 -70.6189 54.4003 168.6225 58.8427 -64.8309 -179.1565 -165.4594 70.2123 -48.0983 73.3225 -51.0057 -169.3163 -45.7854 -170.1137 71.5757 65.5627 -171.5349 -53.5609 -171.7349 -48.8325 69.1416 -54.2207 68.6817 -173.3442 -64.9408 55.9208 176.2091 172.8612 -66.2772 54.0112 54.7943 175.6559 -64.0557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 100 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 16 16 16 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= 2080 NPrTT= 9470 LenC2= 1995 LenP2D= 6783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 5.79D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00259 0.00284 0.00331 0.00458 0.03651 0.04274 0.04547 0.04616 0.04800 0.05189 0.05445 0.05482 0.05517 0.10513 0.11978 0.13643 0.14031 0.15495 0.15859 0.16005 0.16062 0.16300 0.16421 0.17759 0.18772 0.22028 0.23943 0.24441 0.25173 0.25749 0.28944 0.29826 0.30883 0.31643 0.32563 0.32981 0.33086 0.33374 0.34107 0.34186 0.34490 RFO step: Lambda=-5.22859771D-08. 1 2 3 0.00150139 0.00000277 0.00000000 0.00000299 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 3.58664 2.61811 3.59343 2.61956 2.91660 2.92466 2.92533 2.09563 2.08736 2.08463 2.08421 2.08776 2.08754 2.09237 2.08882 1.69363 1.67267 1.93000 1.95905 1.88278 1.90616 1.89388 1.89036 1.99504 1.88796 1.81354 1.94102 1.92616 1.89378 2.00156 1.87979 1.81362 1.93199 1.94184 1.88834 1.93316 1.93802 1.93998 1.89046 1.87606 1.88393 -1.30327 0.86933 2.87956 1.13102 -1.02808 -3.02873 -2.96522 1.17389 -0.92883 1.18454 -0.95953 -3.06225 -0.89667 -3.04075 1.13972 1.09302 -3.05917 -0.95885 -3.02605 -0.89505 1.20526 -0.96876 1.16224 -3.02063 -1.07308 1.02815 3.12570 3.06320 -1.11875 0.97880 1.00369 3.10493 -1.08071 -0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00005 0.00000 0.00000 0.00003 0.00001 0.00002 0.00004 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00011 0.00000 -0.00011 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00004 0.00006 0.00002 -0.00005 -0.00001 -0.00006 0.00004 0.00010 0.00003 -0.00005 -0.00005 -0.00006 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00037 0.00038 0.00035 0.00004 0.00000 0.00001 0.00019 0.00012 0.00024 0.00017 0.00009 0.00022 0.00019 0.00012 0.00024 -0.00010 0.00002 -0.00012 -0.00010 0.00002 -0.00012 -0.00008 0.00003 -0.00010 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 -0.00018 -0.00008 -0.00001 -0.00009 -0.00014 -0.00002 0.00001 0.00001 0.00015 0.00000 0.00001 0.00012 0.00002 0.00005 0.00012 -0.00020 0.00014 0.00012 -0.00011 0.00007 -0.00004 0.00012 -0.00017 0.00006 0.00007 -0.00003 0.00009 0.00010 -0.00033 0.00011 -0.00018 0.00028 -0.00017 0.00023 -0.00028 -0.00007 0.00014 -0.00013 0.00006 0.00004 -0.00003 -0.00082 -0.00060 -0.00096 -0.00464 -0.00436 -0.00410 -0.00102 -0.00123 -0.00094 -0.00098 -0.00120 -0.00091 -0.00076 -0.00098 -0.00069 0.00034 0.00006 -0.00025 0.00027 -0.00002 -0.00033 0.00012 -0.00017 -0.00048 -0.00200 -0.00188 -0.00192 -0.00206 -0.00194 -0.00198 -0.00209 -0.00197 -0.00200 -0.00030 -0.00008 -0.00013 -0.00009 -0.00013 -0.00001 0.00002 0.00001 0.00016 0.00002 0.00002 0.00013 0.00002 0.00006 0.00014 -0.00019 0.00015 0.00013 -0.00013 0.00005 -0.00001 0.00012 -0.00017 0.00010 0.00014 -0.00001 0.00004 0.00009 -0.00040 0.00014 -0.00008 0.00030 -0.00021 0.00018 -0.00033 -0.00006 0.00014 -0.00013 0.00005 0.00003 -0.00003 -0.00045 -0.00022 -0.00061 -0.00460 -0.00436 -0.00409 -0.00082 -0.00111 -0.00070 -0.00082 -0.00111 -0.00070 -0.00057 -0.00086 -0.00045 0.00024 0.00008 -0.00037 0.00017 0.00000 -0.00045 0.00003 -0.00014 -0.00058 -0.00207 -0.00194 -0.00198 -0.00214 -0.00202 -0.00205 -0.00218 -0.00206 -0.00209 3.58634 2.61803 3.59331 2.61947 2.91647 2.92465 2.92534 2.09564 2.08752 2.08465 2.08423 2.08789 2.08756 2.09243 2.08895 1.69343 1.67283 1.93013 1.95893 1.88284 1.90615 1.89400 1.89019 1.99514 1.88810 1.81354 1.94106 1.92625 1.89338 2.00171 1.87971 1.81392 1.93178 1.94202 1.88800 1.93311 1.93816 1.93985 1.89051 1.87608 1.88390 -1.30371 0.86911 2.87895 1.12642 -1.03244 -3.03282 -2.96604 1.17278 -0.92953 1.18373 -0.96064 -3.06295 -0.89724 -3.04161 1.13927 1.09326 -3.05909 -0.95922 -3.02589 -0.89505 1.20481 -0.96873 1.16210 -3.02122 -1.07515 1.02621 3.12372 3.06106 -1.12077 0.97675 1.00151 3.10287 -1.08280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000014 0.007133 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.987798e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 4 15 5 16 4 5 6 7 8 9 10 11 12 13 14 1.898 1.3854 1.9016 1.3862 1.5434 1.5477 1.548 1.109 1.1046 1.1031 1.1029 1.1048 1.1047 1.1072 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 4 5 4 4 4 5 5 6 1 1 1 3 3 8 2 2 2 3 3 10 3 3 3 12 12 13 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 16 5 6 7 6 7 7 3 8 9 8 9 9 3 10 11 10 11 11 12 13 14 13 14 14 97.0376 95.8371 110.5811 112.2455 107.8756 109.215 108.5116 108.3094 114.3077 108.1722 103.9084 111.2123 110.3606 108.5056 114.6811 107.7041 103.9126 110.6949 111.2593 108.1938 110.7621 111.0404 111.1527 108.3152 107.4902 107.9412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 16 16 16 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 8 9 3 10 11 1 8 9 1 8 9 1 8 9 2 10 11 2 10 11 2 10 11 12 13 14 12 13 14 12 13 -74.6716 49.8089 164.9869 64.8026 -58.9049 -173.5334 -169.8946 67.2589 -53.2181 67.8693 -54.9771 -175.4541 -51.3756 -174.222 65.301 62.6252 -175.2773 -54.9383 -173.3801 -51.2826 69.0564 -55.5061 66.5914 -173.0696 -61.483 58.9086 179.0895 175.5084 -64.0999 56.0809 57.5074 177.8991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.1728 AuxInfo=1/0/N:6,4,5,3,1,2/E:(2,3)(5,6)/rA:16SSCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s4;s4;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.722000 0.000000 2.768365 2.786220 0.000000 1.816921 3.240035 1.530960 0.000000 4.134723 1.817623 1.535390 2.520495 0.000000 3.329984 4.143921 1.535944 2.533628 2.498543 0.000000 2.832365 2.922650 1.121588 2.173210 2.174705 2.163698 0.000000 2.436114 3.798116 2.195963 1.104133 2.877098 2.741298 3.105281 0.000000 2.371346 2.736033 2.194497 1.112939 2.695800 3.501231 2.606631 1.770524 0.000000 4.949858 2.423953 2.190007 3.485165 1.106206 2.664246 2.580302 3.830300 3.763298 0.000000 4.508150 2.381256 2.196815 2.738390 1.108222 2.836330 3.109133 2.656223 2.919739 1.769834 0.000000 2.984504 4.956184 2.191214 2.843188 3.467366 1.095647 2.480234 3.122685 3.893798 3.669583 3.860831 0.000000 3.747890 4.550325 2.196661 2.779405 2.816430 1.095353 3.097145 2.531299 3.760527 3.053266 2.711895 1.768373 0.000000 4.305111 4.378573 2.189158 3.493378 2.707658 1.096534 2.537696 3.753682 4.347596 2.403401 3.154574 1.755543 1.765400 0.000000 1.348370 5.520246 3.055339 2.443303 4.513526 2.941556 3.286306 2.681033 3.350092 5.170985 4.778357 2.288024 3.211602 3.921956 0.000000 4.736091 1.349373 2.952916 3.643295 2.440090 4.296322 2.560219 4.470726 3.236792 2.741553 3.360188 4.937869 4.980419 4.394925 5.578922 0.000000 3.4548740 1.1592185 0.9229483 -9.89293 -7.67991 -7.67559 -5.70330 -5.69887 -5.69763 -5.69347 -5.68828 -5.68391 -0.77306 -0.72064 -0.67740 -0.60735 -0.58178 -0.52160 -0.43833 -0.42045 -0.40363 -0.38310 -0.36361 -0.35500 -0.32670 -0.32250 -0.30465 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-0.08558 0.30590 0.12942 -0.13879 0.25887 -0.05748 -0.09016 0.03853 -0.01851 0.01777 -0.13053 -0.02588 0.18972 -0.01368 -0.07215 0.08120 0.09731 0.10010 -0.00505 0.19218 0.16730 -0.12829 0.06420 -0.12720 -0.00061 0.06172 0.27105 -0.16256 -0.05826 -0.61163 -1.37712 -0.27413 -0.82800 1.06164 0.01511 -0.21724 -0.23105 0.12025 0.35298 -0.00172 0.23148 -0.15442 -0.03482 0.16439 0.07360 -0.00489 -0.03235 0.14140 -0.03247 0.27071 -0.17528 -0.18798 -0.20316 0.01089 0.01099 -0.00289 0.01644 -0.03788 -0.04040 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|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 0.74099 1.22744 0.97625 1.01004 1.06593 0.87032 1.79228 1.79856 1.80742 0.21193 0.21080 0.21014 0.62294 0.70594 0.80911 0.40691 0.64637 0.87750 0.74099 1.22745 0.97619 1.00998 1.06601 0.86564 1.80748 1.79924 1.79168 0.21002 0.21129 0.21143 0.81075 0.70572 0.62467 0.89396 0.61842 0.41979 1.17438 0.81416 0.72758 0.50049 0.84217 0.86098 0.90033 0.00184 0.00938 0.15180 1.17429 0.81420 0.71446 0.79644 0.82582 0.93131 0.90969 0.13337 0.23427 0.20897 1.17430 0.81417 0.71500 0.80072 0.87309 0.85806 0.93151 0.13698 0.16962 0.28612 1.17423 0.81430 0.72556 0.68397 0.91916 0.87898 0.92234 0.21917 0.14897 0.21509 0.50700 0.25642 0.50970 0.23664 0.50137 0.19714 0.51009 0.22017 0.50695 0.22940 0.51363 0.26725 0.51349 0.27332 0.51414 0.26120 0.51200 0.39786 0.51000 0.39337 -0.0635 2.7126 0.1887 2.7199 -60.5947 -56.3821 -51.1323 -2.0093 -2.8030 0.5863 -4.5584 -0.3457 4.9041 -2.0093 -2.8030 0.5863 -23.2819 43.7258 13.7395 6.3707 32.6273 2.4564 8.5300 12.0004 2.0804 3.0257 -1195.0038 -452.1861 -121.6431 -14.1777 16.1750 -3.9173 -19.5262 10.5468 -15.0127 -289.1017 -204.3759 -94.2992 0.0196 2.2696 -8.5164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1728 AuxInfo=1/0/N:6,4,5,3,1,2/E:(2,3)(5,6)/rA:16SSCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s4;s4;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.971941 0.000000 2.897582 2.910151 0.000000 1.897966 3.331091 1.543398 0.000000 4.272617 1.901563 1.547661 2.541007 0.000000 3.413177 4.274244 1.548015 2.566598 2.523607 0.000000 2.988193 3.047913 1.108960 2.159307 2.171378 2.169039 0.000000 2.475894 3.815774 2.199063 1.104585 2.862148 2.795742 3.090484 0.000000 2.413654 2.820617 2.187177 1.103138 2.735241 3.520407 2.532462 1.791793 0.000000 5.084673 2.471421 2.195020 3.503415 1.102915 2.702206 2.559320 3.837186 3.778801 0.000000 4.614430 2.418011 2.203583 2.764543 1.104797 2.856803 3.099535 2.642532 3.004126 1.788269 0.000000 3.004233 5.092477 2.197512 2.840564 3.494298 1.104678 2.498379 3.151652 3.862532 3.719117 3.875308 0.000000 3.821360 4.638013 2.202968 2.825597 2.812631 1.107233 3.100476 2.602310 3.815279 3.071546 2.700643 1.793044 0.000000 4.395917 4.516489 2.202971 3.529188 2.747775 1.105355 2.533307 3.816338 4.366143 2.460629 3.200244 1.782157 1.789355 0.000000 1.385444 5.736646 3.186366 2.483158 4.611962 3.041669 3.506307 2.635958 3.365075 5.299518 4.799355 2.389264 3.235442 4.049413 0.000000 5.081869 1.386212 3.075334 3.778360 2.464484 4.408818 2.708645 4.543404 3.337512 2.676494 3.364267 5.085569 5.057900 4.474459 5.923399 0.000000 3.4016482 1.0625160 0.8534807 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 9470 LenC2= 1980 LenP2D= 6701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 6.19D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -953.998833459034 -954.027994906755 -0.029161447721 -954.128677915173 -0.100683008418 -954.133984716219 -0.005306801046 -954.136374716619 -0.002390000400 -954.136391875589 -0.000017158970 -954.136397244003 -0.000005368414 -954.136410690690 -0.000013446687 -954.136410804529 -0.000000113839 -954.136410807764 -0.000000003235 -954.136410833728 -0.000000025964 -954.136410834086 -0.000000000358 -954.136410834093 -0.000000000007 -954.136410834090 0.000000000004 -954.136410834 14 9.514546968321e+02 -2.983978160474e+03 7.157246402347e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808544. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.50015141e-02 1.06721613e+00 7.42504034e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.019371210 -0.027090240 -0.014186516 0.024179859 -0.026912979 0.014294655 0.003616811 0.007574963 -0.001678991 0.016342916 -0.003206996 0.007966180 -0.004788270 0.020395465 0.001798091 -0.002534916 0.003201595 -0.003542266 0.000375889 -0.000530260 0.007976180 -0.000326260 0.003065180 0.000268674 -0.002913061 0.004838859 -0.003058358 -0.001587307 -0.000697470 -0.000755391 -0.000474415 -0.002841608 -0.001806734 -0.006079064 -0.000380789 -0.002171916 0.000710522 -0.000100982 0.007893638 0.003818887 0.003782891 -0.003104008 -0.006591301 0.014537400 0.005801637 -0.004379080 0.004364971 -0.015694874 0.027090240 0.009741822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -954.144446838967 -954.144466336429 -0.000019497462 -954.144466452175 -0.000000115746 -954.144466607768 -0.000000155593 -954.144466627849 -0.000000020081 -954.144466628627 -0.000000000778 -954.144466628688 -0.000000000061 -954.144466628677 0.000000000011 -954.144466628693 -0.000000000016 -954.144466629 9 9.510765759072e+02 -2.964735607869e+03 7.063357412846e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808544. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 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 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 -88.081083 -88.076295 -9.936168 -9.927428 -9.922817 -9.897139 -7.683002 -7.678158 -5.706310 -5.701611 -5.701444 -5.696791 -5.691483 -5.686633 -0.760892 -0.703892 -0.670286 -0.606707 -0.582497 -0.517486 -0.434310 -0.412883 -0.397947 -0.376029 -0.363712 -0.346354 -0.325008 -0.320238 -0.303813 -0.283536 -0.280003 -0.207664 -0.198920 -0.004599 0.008582 0.011911 0.021594 0.098749 0.104511 0.115901 0.118835 0.144313 0.151827 0.168348 0.178212 0.188118 0.200821 0.208496 0.255807 0.273566 0.284475 0.315798 0.326330 0.345760 0.350708 0.385069 0.402319 0.430242 0.448921 0.455595 0.505123 0.512319 0.562390 0.575262 0.592430 0.594827 0.686598 0.751099 0.780188 0.849919 0.880961 0.954424 0.964180 0.990622 1.035581 1.046004 1.114319 1.122823 1.136283 1.198949 1.225246 1.304985 5.119223 5.123923 5.143408 5.151962 5.154710 5.162450 7.319879 7.358876 22.463261 22.592513 22.614878 22.644300 191.541294 191.589179 121.096244 121.096275 15.957834 15.957759 15.959613 15.957089 18.391274 18.391340 17.451643 17.458916 17.451690 17.458979 17.473127 17.473294 1.435754 1.900107 1.869604 1.670564 1.799631 1.279154 1.030853 1.120900 1.096920 1.268721 1.175482 1.333305 1.351008 1.317973 1.174962 1.759337 1.703068 1.825794 1.850070 1.711021 1.499147 2.000520 1.793432 1.095199 1.071133 1.174120 1.098894 1.249665 1.195169 1.172384 1.126082 1.046679 1.055693 1.492796 1.422483 1.253344 1.440985 1.611093 1.401465 1.460754 1.704524 1.806694 1.535826 2.476614 2.455404 2.283909 2.584364 2.757450 2.526093 2.477927 2.639804 2.649492 2.659808 2.819654 2.679686 2.741059 2.471294 3.128201 2.950402 3.034260 2.718568 2.772369 2.639291 2.649590 2.704818 2.621242 2.606421 2.741949 13.846825 13.853616 13.884187 13.888643 13.881951 13.880358 29.661942 29.689527 57.413081 57.398054 57.397607 57.372364 495.063615 495.117121 9.510765759072D+02 PT260.100S 2017-11-28T01:04:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S C C C C H H H H H H H H H H 0.009133 0.009283 0.016890 -0.742817 -0.759565 -0.701777 0.236583 0.253659 0.301491 0.269739 0.263646 0.219117 0.213184 0.224661 0.090145 0.096628 0.00000 -9.89714 -7.68300 -7.67816 -5.70631 -5.70161 -5.70144 -5.69679 -5.69148 -5.68663 -0.76089 -0.70389 -0.67029 -0.60671 -0.58250 -0.51749 -0.43431 -0.41288 -0.39795 -0.37603 -0.36371 -0.34635 -0.32501 -0.32024 -0.30381 -0.28354 -0.28000 -0.20766 -0.19892 -0.00460 0.00858 0.01191 0.02159 0.09875 0.10451 0.11590 0.11884 0.14431 0.15183 0.16835 0.17821 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-0.21601 -0.01616 -0.03235 -0.13459 0.09974 -0.00198 -0.00610 0.22401 -0.16762 -0.04023 -0.13951 -0.18415 -0.18569 0.00805 0.01106 -0.00048 0.01645 -0.03683 -0.03700 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|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 0.74103 1.22739 0.97701 1.00972 1.07006 0.88523 1.79048 1.79895 1.80672 0.21251 0.21100 0.21036 0.59459 0.70588 0.79811 0.41655 0.69160 0.88013 0.74103 1.22739 0.97704 1.00960 1.07069 0.88301 1.80652 1.79877 1.79089 0.21043 0.21160 0.21177 0.79427 0.69577 0.60955 0.89832 0.64904 0.44152 1.17438 0.81418 0.72863 0.50394 0.83415 0.85591 0.90813 -0.01576 0.01169 0.15475 1.17437 0.81420 0.71581 0.79838 0.78982 0.92883 0.90637 0.14161 0.21813 0.22064 1.17439 0.81417 0.71634 0.80093 0.85776 0.82993 0.93108 0.13804 0.17510 0.28446 1.17426 0.81433 0.72461 0.69284 0.91435 0.87154 0.91639 0.21819 0.14798 0.21112 0.51216 0.25611 0.50954 0.24312 0.50619 0.19853 0.51052 0.22204 0.50916 0.23118 0.50900 0.26944 0.50897 0.28429 0.51067 0.26924 0.49546 0.41191 0.49391 0.40807 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S C C C C H H H H H H H H H H -0.027321 -0.027206 0.030003 -0.708149 -0.722207 -0.685609 0.231726 0.247344 0.295273 0.267443 0.259658 0.221560 0.206734 0.220092 0.092639 0.098021 0.00000 4.78820550e-02 1.04988492e+00 6.72277231e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1217 2.6685 0.1709 2.6768 -60.7006 -56.4525 -51.3125 -1.8734 -3.8666 0.7727 -4.5454 -0.2973 4.8427 -1.8734 -3.8666 0.7727 -18.9866 45.4050 11.2931 6.8007 32.7901 1.6225 9.4757 12.6950 0.4233 2.4226 -1300.6537 -467.0345 -115.8479 -13.7206 -4.0228 1.5516 -14.6379 7.8853 -11.1170 -308.4493 -220.6329 -95.7109 3.0684 2.8583 -6.5110 0 -954.1444666 2.426E-9 2.894E-5 -3.3794075,-0.2210477,3.6004551,-1.3928639,-2.8747238,0.5745071 C01 [X(C4H10S2)] 0.0478821 1.0498849 0.0672277 @ 0.000020757 0.000006569 -0.000000029 0.000003929 0.000014188 -0.000020844 0.000032487 -0.000032218 -0.000015900 -0.000062015 0.000057366 -0.000100664 -0.000021447 -0.000075254 -0.000006682 -0.000019013 -0.000023919 0.000024658 -0.000017581 0.000014348 0.000002380 0.000007333 -0.000011697 0.000047289 -0.000019110 -0.000003965 0.000002637 0.000013498 -0.000010255 0.000011378 0.000015636 0.000010297 0.000029900 0.000003663 0.000009951 -0.000003731 0.000009057 0.000006304 0.000031439 0.000049829 0.000029295 0.000000003 0.000002815 0.000031741 0.000010053 -0.000019839 -0.000022749 -0.000011889 112.1728 AuxInfo=1/0/N:6,4,5,3,1,2/E:(2,3)(5,6)/rA:16SSCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s4;s4;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000219476 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H10S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.1728 0 1 AuxInfo=1/0/N:6,4,5,3,1,2/E:(2,3)(5,6)/rA:16SSCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s4;s4;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1646.inp" -scrdir="/scratch/" chk=000219476-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 000219476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 32 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 (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| 0.000140 0.000051 0.066822 0.014459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.556100e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 353.1788187291 96 208 96 33 33 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1728 AuxInfo=1/0/N:6,4,5,3,1,2/E:(2,3)(5,6)/rA:16SSCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s4;s4;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.971941 0.000000 2.897582 2.910151 0.000000 1.897966 3.331092 1.543399 0.000000 4.272617 1.901563 1.547661 2.541006 0.000000 3.413177 4.274244 1.548015 2.566598 2.523607 0.000000 2.988193 3.047914 1.108959 2.159307 2.171378 2.169039 0.000000 2.475894 3.815774 2.199063 1.104585 2.862148 2.795742 3.090484 0.000000 2.413654 2.820617 2.187177 1.103138 2.735240 3.520407 2.532463 1.791794 0.000000 5.084673 2.471421 2.195020 3.503415 1.102916 2.702206 2.559320 3.837186 3.778801 0.000000 4.614430 2.418011 2.203583 2.764543 1.104797 2.856803 3.099535 2.642532 3.004126 1.788269 0.000000 3.004234 5.092478 2.197512 2.840565 3.494298 1.104679 2.498379 3.151652 3.862533 3.719117 3.875309 0.000000 3.821360 4.638014 2.202968 2.825598 2.812632 1.107233 3.100476 2.602310 3.815280 3.071546 2.700643 1.793045 0.000000 4.395917 4.516489 2.202971 3.529188 2.747776 1.105354 2.533306 3.816338 4.366143 2.460629 3.200244 1.782157 1.789354 0.000000 1.385444 5.736646 3.186366 2.483158 4.611962 3.041669 3.506307 2.635958 3.365075 5.299518 4.799355 2.389264 3.235442 4.049412 0.000000 5.081869 1.386211 3.075334 3.778360 2.464484 4.408818 2.708646 4.543403 3.337512 2.676494 3.364267 5.085570 5.057901 4.474460 5.923399 0.000000 C4H10S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1728 AuxInfo=1/0/N:6,4,5,3,1,2/E:(2,3)(5,6)/rA:16SSCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s4;s4;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;; 3.4016478 1.0625160 0.8534807 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= 2080 NPrTT= 9470 LenC2= 1980 LenP2D= 6701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 6.19D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -954.009121679859 -954.033109897258 -0.023988217398 -954.134588486628 -0.101478589370 -954.140789741070 -0.006201254442 -954.144442968795 -0.003653227725 -954.144465523911 -0.000022555116 -954.144473820940 -0.000008297029 -954.144426276545 0.000047544395 -954.144426368182 -0.000000091637 -954.144426369738 -0.000000001556 -954.144426415090 -0.000000045352 -954.144426415852 -0.000000000761 -954.144426415895 -0.000000000044 -954.144426415892 0.000000000003 -954.144426415891 0.000000000001 -954.144426416 15 9.510767355723e+02 -2.964735938740e+03 7.063359580231e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808704. IVT= 47542 IEndB= 47542 NGot= 939524096 MDV= 928635059 LenX= 928635059 LenY= 928625402 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11794576. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.08D-15 1.96D-09 XBig12= 8.94D+01 3.67D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.08D-15 1.96D-09 XBig12= 9.04D+00 6.31D-01. 48 vectors produced by pass 2 Test12= 4.08D-15 1.96D-09 XBig12= 2.57D-02 2.65D-02. 48 vectors produced by pass 3 Test12= 4.08D-15 1.96D-09 XBig12= 7.21D-06 3.69D-04. 20 vectors produced by pass 4 Test12= 4.08D-15 1.96D-09 XBig12= 3.52D-10 2.19D-06. 3 vectors produced by pass 5 Test12= 4.08D-15 1.96D-09 XBig12= 1.09D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 215 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.332 -7.137 73.927 1.251 4.228 60.261 132.559 -16.741 121.691 5.305 11.579 106.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT242.900S 2017-11-28T01:05:59.000+01:00 -88.08107 -88.07629 -9.93616 -9.92743 -9.92282 -9.89713 -7.68299 -7.67815 -5.70630 -5.70160 -5.70144 -5.69679 -5.69147 -5.68663 -0.76089 -0.70389 -0.67028 -0.60671 -0.58249 -0.51749 -0.43431 -0.41288 -0.39795 -0.37603 -0.36371 -0.34635 -0.32501 -0.32024 -0.30381 -0.28353 -0.28000 -0.20765 -0.19892 -0.00460 0.00858 0.01192 0.02160 0.09875 0.10451 0.11590 0.11884 0.14431 0.15182 0.16835 0.17821 0.18812 0.20082 0.20850 0.25580 0.27356 0.28447 0.31580 0.32633 0.34575 0.35071 0.38507 0.40232 0.43024 0.44892 0.45561 0.50513 0.51232 0.56241 0.57528 0.59245 0.59483 0.68663 0.75112 0.78019 0.84992 0.88097 0.95442 0.96418 0.99063 1.03558 1.04601 1.11432 1.12282 1.13628 1.19894 1.22525 1.30498 5.11922 5.12391 5.14342 5.15200 5.15471 5.16247 7.31989 7.35888 22.46326 22.59251 22.61488 22.64430 191.54130 191.58919 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S C C C C H H H H H H H H H H -0.027287 -0.027142 0.030015 -0.708183 -0.722224 -0.685610 0.231746 0.247349 0.295263 0.267431 0.259637 0.221560 0.206733 0.220091 0.092637 0.097985 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S S C C C C 0.065350 0.070843 0.261761 -0.165572 -0.195156 -0.037226 0.00000 2.75108944e-02 1.05258795e+00 -1.69688670e-02 8.83322614e+01 -7.13693064e+00 7.39269917e+01 1.25062530e+00 4.22754376e+00 6.02605323e+01 -23.3182 -9.1406 -0.0008 0.0012 0.0021 13.1167 63.9916 105.4150 174.0130 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 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 63.9462 105.3994 174.0084 189.7536 204.5174 231.8655 254.6819 335.6570 386.0670 413.4994 666.4066 669.5454 751.1635 776.8010 837.4406 913.2168 921.0493 943.3628 1083.3011 1090.7622 1133.2033 1164.6268 1236.6280 1258.2053 1274.3690 1316.8067 1332.7425 1383.5996 1439.8527 1441.9470 1473.0121 1482.8807 2433.0198 2434.9307 2973.5765 2991.8284 3016.7334 3021.6091 3069.0702 3079.3900 3092.7213 3095.9348 3.3490 2.6103 2.4211 1.6948 1.1055 1.4594 1.4076 2.9051 2.7360 2.7070 2.6412 3.1705 1.2352 1.5382 2.3085 1.2836 1.3371 1.7776 1.5622 2.1930 2.0096 1.1511 1.2792 1.1695 1.1738 1.3552 1.4333 1.2023 1.0861 1.0817 1.0570 1.0445 1.0383 1.0384 1.0364 1.0826 1.0589 1.0587 1.0994 1.0989 1.1063 1.1054 0.0081 0.0171 0.0432 0.0360 0.0272 0.0462 0.0538 0.1928 0.2403 0.2727 0.6911 0.8374 0.4106 0.5469 0.9538 0.6307 0.6683 0.9320 1.0801 1.5372 1.5204 0.9199 1.1526 1.0908 1.1232 1.3845 1.4999 1.3561 1.3267 1.3251 1.3513 1.3532 3.6212 3.6272 5.3991 5.7094 5.6776 5.6952 6.1015 6.1394 6.2347 6.2422 1.7332 1.1424 1.3630 23.5118 12.3748 7.8496 12.4501 1.0212 4.9914 0.8385 11.7504 7.9704 2.1299 6.1927 6.7142 7.9346 17.1298 11.1165 9.0184 4.4439 1.0154 1.1629 13.4507 4.6310 5.4780 0.8105 0.9140 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