Gaussian 09 GINC-KIMIK2034 CBGUSER 000081756 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 120.1319 0 1 AuxInfo=1/0/N:8,7,4,5,6,2,3,1/CRV:5.3,7.2/rA:18SNN2CCC3CCHHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s1;s7;s4;s4;s5;s5;s2;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26800.inp" -scrdir="/scratch/" chk=000081756.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000081756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 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 0 2 2 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 R18 1 1 2 2 2 3 3 4 4 4 5 5 7 7 7 8 8 8 6 7 4 6 13 5 6 5 9 10 11 12 8 14 15 16 17 18 1.7359 1.8066 1.4321 1.358 1.0123 1.4973 1.3061 1.5382 1.0939 1.0939 1.0951 1.0952 1.5169 1.0949 1.0949 1.0954 1.0953 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 6 5 2 2 2 5 5 9 3 3 3 4 4 11 1 1 2 1 1 1 8 8 14 7 7 7 16 16 17 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 6 13 13 6 5 9 10 9 10 10 4 11 12 11 12 12 2 3 3 8 14 15 14 15 15 16 17 18 17 18 18 99.4355 109.8211 124.0729 126.106 103.479 101.2371 111.5082 111.5198 111.4924 111.4967 109.4152 107.9238 109.3824 109.372 110.9346 110.9333 108.2752 120.288 122.173 117.539 110.5638 109.8408 109.5138 108.91 109.6347 108.3404 111.544 111.5773 109.9033 108.5522 107.5404 107.5576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 6 6 6 13 13 13 4 4 13 13 6 6 6 5 5 2 2 2 9 9 9 10 10 10 1 1 1 14 14 14 15 15 15 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 7 7 7 4 4 4 4 4 4 6 6 6 6 5 5 5 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 2 3 8 14 15 5 9 10 5 9 10 1 3 1 3 4 11 12 1 2 3 11 12 3 11 12 3 11 12 16 17 18 16 17 18 16 17 18 -149.9931 29.9998 178.7684 -61.0099 57.8571 -0.0126 -118.6844 118.6693 -179.9309 61.3973 -61.2491 -179.983 0.0237 -0.0667 179.94 0.0118 -120.7775 120.7935 179.985 -0.0218 0.0005 119.8147 -119.8002 118.6836 -121.5021 -1.117 -118.698 1.1162 121.5013 -60.8245 60.7748 179.9965 178.398 -60.0026 59.219 60.0149 -178.3858 -59.1641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 108 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= 2519 LenP2D= 8716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.05D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00293 0.00529 0.00829 0.01641 0.01905 0.02405 0.04512 0.04747 0.05122 0.05259 0.05521 0.05665 0.05795 0.06176 0.08392 0.08792 0.10875 0.11594 0.11795 0.13479 0.15475 0.16001 0.16066 0.16150 0.20796 0.21939 0.22567 0.23163 0.25776 0.25828 0.29093 0.30466 0.31893 0.33305 0.34153 0.34213 0.34225 0.34243 0.34261 0.34312 0.34338 0.34442 0.35942 0.42794 0.45713 0.53071 0.65340 RFO step: Lambda=-4.74689246D-08. 1 2 3 0.00164450 0.00000252 0.00000000 0.00000212 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.43161 3.59712 2.79717 2.63666 1.92119 2.84882 2.48505 2.98747 2.09203 2.09115 2.08820 2.08777 2.89700 2.07972 2.07994 2.08757 2.08737 2.08949 1.72091 1.90884 2.17899 2.19485 1.84642 1.76086 1.94612 1.94672 1.95789 1.95880 1.89232 1.87173 1.90491 1.90696 1.94843 1.94991 1.88143 2.06476 2.18166 2.03677 1.90011 1.86083 1.86194 1.97214 1.97107 1.89139 1.94945 1.94837 1.90852 1.89079 1.88185 1.88250 -3.12820 0.01584 -3.11773 -0.98499 1.03334 0.01586 -2.06586 2.09890 3.12484 1.04312 -1.07530 3.13345 -0.01038 0.02484 -3.11900 0.01156 -2.10189 2.12796 3.13790 -0.00127 -0.01646 2.06930 -2.10559 2.05676 -2.14067 -0.03237 -2.09078 -0.00502 2.10328 -1.05555 1.06441 -3.13709 -3.11944 -0.99947 1.08221 1.00907 3.12903 -1.07248 0.00007 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 -0.00007 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00061 -0.00002 0.00008 0.00004 -0.00001 0.00000 -0.00022 0.00003 0.00003 -0.00009 0.00003 -0.00008 0.00013 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00005 -0.00015 0.00018 -0.00009 -0.00002 0.00000 -0.00011 0.00002 -0.00014 0.00013 0.00009 -0.00004 -0.00016 0.00012 -0.00003 0.00001 0.00010 -0.00020 0.00005 0.00015 -0.00001 0.00006 -0.00002 -0.00006 -0.00005 0.00009 -0.00009 -0.00005 0.00003 0.00003 0.00009 0.00000 -0.00141 -0.00133 -0.00062 -0.00066 -0.00054 0.00258 0.00279 0.00274 0.00066 0.00087 0.00082 -0.00149 -0.00157 0.00044 0.00037 0.00206 0.00222 0.00212 -0.00048 -0.00040 -0.00279 -0.00303 -0.00292 -0.00297 -0.00321 -0.00310 -0.00287 -0.00311 -0.00300 -0.00039 -0.00045 -0.00046 -0.00042 -0.00048 -0.00049 -0.00045 -0.00050 -0.00052 0.00002 -0.00014 0.00001 -0.00005 -0.00001 0.00007 0.00000 -0.00003 0.00002 -0.00004 0.00000 -0.00003 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00004 0.00001 -0.00001 -0.00003 -0.00007 0.00006 -0.00003 0.00007 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00007 0.00011 -0.00007 -0.00010 0.00000 0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00002 -0.00002 0.00006 0.00077 0.00073 0.00081 0.00147 0.00151 0.00148 -0.00079 -0.00075 -0.00078 -0.00089 -0.00097 0.00139 0.00132 0.00106 0.00115 0.00116 -0.00019 -0.00011 -0.00152 -0.00164 -0.00161 -0.00151 -0.00162 -0.00160 -0.00154 -0.00166 -0.00164 -0.00021 -0.00018 -0.00019 -0.00027 -0.00023 -0.00024 -0.00013 -0.00010 -0.00010 0.00063 -0.00016 0.00009 -0.00001 -0.00002 0.00007 -0.00023 0.00000 0.00006 -0.00014 0.00003 -0.00011 0.00008 -0.00001 -0.00002 -0.00003 0.00000 -0.00004 -0.00007 -0.00014 0.00014 -0.00013 -0.00003 0.00000 -0.00008 0.00004 -0.00018 0.00013 0.00008 -0.00007 -0.00023 0.00018 -0.00006 0.00009 0.00009 -0.00018 0.00004 0.00014 0.00000 0.00013 0.00009 -0.00013 -0.00015 0.00009 -0.00008 -0.00004 -0.00002 0.00005 0.00009 0.00001 -0.00143 -0.00127 0.00015 0.00007 0.00027 0.00405 0.00429 0.00423 -0.00013 0.00011 0.00005 -0.00238 -0.00254 0.00184 0.00168 0.00312 0.00336 0.00328 -0.00067 -0.00050 -0.00430 -0.00467 -0.00453 -0.00448 -0.00484 -0.00470 -0.00441 -0.00477 -0.00463 -0.00060 -0.00063 -0.00065 -0.00068 -0.00071 -0.00073 -0.00058 -0.00060 -0.00063 3.43224 3.59696 2.79725 2.63665 1.92118 2.84889 2.48483 2.98747 2.09208 2.09102 2.08824 2.08765 2.89708 2.07971 2.07992 2.08755 2.08737 2.08945 1.72083 1.90869 2.17913 2.19472 1.84639 1.76086 1.94604 1.94676 1.95772 1.95893 1.89240 1.87166 1.90468 1.90713 1.94837 1.95000 1.88152 2.06458 2.18170 2.03691 1.90011 1.86096 1.86204 1.97200 1.97092 1.89147 1.94937 1.94832 1.90850 1.89083 1.88194 1.88251 -3.12963 0.01457 -3.11758 -0.98492 1.03361 0.01991 -2.06157 2.10313 3.12472 1.04324 -1.07526 3.13107 -0.01292 0.02667 -3.11731 0.01467 -2.09853 2.13124 3.13724 -0.00178 -0.02076 2.06463 -2.11011 2.05228 -2.14551 -0.03707 -2.09519 -0.00979 2.09865 -1.05615 1.06379 -3.13774 -3.12012 -1.00018 1.08147 1.00849 3.12843 -1.07310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.005555 0.001645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.946535e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 3 4 4 4 5 5 7 7 7 8 8 8 6 7 4 6 13 5 6 5 9 10 11 12 8 14 15 16 17 18 1.8159 1.9035 1.4802 1.3953 1.0167 1.5075 1.315 1.5809 1.1071 1.1066 1.105 1.1048 1.533 1.1005 1.1007 1.1047 1.1046 1.1057 -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 = -0.0001|-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 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 6 4 4 6 5 2 2 2 5 5 9 3 3 3 4 4 11 1 1 2 1 1 1 8 8 14 7 7 7 16 16 17 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 6 13 13 6 5 9 10 9 10 10 4 11 12 11 12 12 2 3 3 8 14 15 14 15 15 16 17 18 17 18 18 98.6007 109.3682 124.8471 125.7557 105.7918 100.8898 111.5042 111.5386 112.179 112.2309 108.4221 107.2421 109.1434 109.2607 111.637 111.7217 107.7977 118.3018 124.9998 116.6983 108.8684 106.6178 106.6815 112.9952 112.934 108.3684 111.6951 111.6333 109.35 108.3341 107.8221 107.8592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 6 6 6 6 13 13 13 4 4 13 13 6 6 6 5 5 2 2 2 9 9 9 10 10 10 1 1 1 14 14 14 15 15 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 6 6 7 7 7 4 4 4 4 4 4 6 6 6 6 5 5 5 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 2 3 8 14 15 5 9 10 5 9 10 1 3 1 3 4 11 12 1 2 3 11 12 3 11 12 3 11 12 16 17 18 16 17 18 16 17 -179.2326 0.9077 -178.6327 -56.4357 59.206 0.9087 -118.3652 120.2581 179.0404 59.7665 -61.6102 179.5337 -0.5949 1.4232 -178.7055 0.6621 -120.4295 121.923 179.7887 -0.073 -0.9431 118.5622 -120.6412 117.8435 -122.6512 -1.8546 -119.7928 -0.2876 120.509 -60.4785 60.9865 -179.7422 -178.7305 -57.2655 62.0058 57.8153 179.2803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.1319 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 0.74099 1.22744 0.97648 1.00865 1.07555 0.81488 1.78987 1.79941 1.80947 0.21151 0.21044 0.20909 0.60077 0.71820 0.84271 0.24463 0.56839 0.87766 1.15904 0.83127 0.82238 0.66583 0.95575 0.98614 1.21498 0.07153 0.19231 0.47128 1.15983 0.83030 0.88474 0.76084 0.93153 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AuxInfo=1/0/N:8,7,4,5,6,2,3,1/CRV:5.3,7.2/rA:18SNN2CCC3CCHHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s1;s7;s4;s4;s5;s5;s2;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.765298 0.000000 2.786809 2.307551 0.000000 4.064259 1.480197 2.486911 0.000000 4.035874 2.361016 1.507529 1.580900 0.000000 1.815930 1.395259 1.315032 2.346821 2.254101 0.000000 1.903517 4.159876 2.966244 5.112995 4.471923 2.820433 0.000000 2.803742 5.448584 4.494252 6.542956 5.996903 4.203513 1.533025 0.000000 4.724115 2.148933 3.237882 1.107052 2.246368 3.098109 5.810271 7.220376 0.000000 4.739205 2.149004 3.251575 1.106590 2.246670 3.110661 5.838275 7.239807 1.795654 0.000000 4.697248 3.120790 2.141570 2.237994 1.105030 2.998686 4.968131 6.475485 3.005384 2.407026 0.000000 4.709862 3.136421 2.142900 2.238892 1.104799 3.009472 4.963749 6.483202 2.407929 2.995122 1.785494 0.000000 2.953594 1.016652 3.264373 2.223570 3.356313 2.153617 4.644115 5.754242 2.641447 2.650816 4.076454 4.085887 0.000000 2.456174 4.254223 2.756519 5.021917 4.205962 2.905421 1.100542 2.208970 5.854225 5.609034 4.465877 4.794328 4.859826 0.000000 2.457159 4.271355 2.810052 5.046210 4.253971 2.932980 1.100657 2.208308 5.593905 5.906621 4.861534 4.506426 4.857912 1.784958 0.000000 3.002354 5.683402 4.994007 6.863417 6.460337 4.548129 2.196043 1.104696 7.412988 7.640074 7.081108 6.866983 5.867660 3.127680 2.567285 0.000000 3.006154 5.674059 4.964059 6.847829 6.429071 4.532736 2.195187 1.104589 7.614451 7.414178 6.814369 7.059605 5.874149 2.563862 3.126669 1.791127 0.000000 3.796861 6.307914 5.029854 7.274715 6.530259 4.985880 2.167038 1.105712 7.956139 7.981472 6.928057 6.927352 6.712206 2.558959 2.554586 1.786238 1.786574 0.000000 4.6918604 0.8863978 0.7600477 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= 106 106 106 106 106 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 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= 2505 LenP2D= 8606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.70D-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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -703.372828874675 -703.344708918089 0.028119956585 -703.500851485455 -0.156142567366 -703.462927317855 0.037924167601 -703.562375503298 -0.099448185444 -703.568581910285 -0.006206406987 -703.568691813075 -0.000109902790 -703.568706270553 -0.000014457478 -703.568707508193 -0.000001237640 -703.568732386012 -0.000024877820 -703.568732471302 -0.000000085290 -703.568732415707 0.000000055596 -703.568732491626 -0.000000075920 -703.568732498374 -0.000000006747 -703.568732498469 -0.000000000095 -703.568732498482 -0.000000000013 -703.568732498478 0.000000000003 -703.568732498 17 7.017378050339e+02 -2.559878488838e+03 7.033785268603e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18325321. 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. -5.67843213e-01 -4.99909612e-01 5.24581786e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.018963098 -0.042387129 -0.010928383 0.000145485 -0.032405259 0.001697510 -0.007742716 0.011376982 0.000792254 -0.021145852 0.000886934 0.001493556 -0.001931444 0.019620485 -0.000009020 0.007860662 0.016613309 -0.004257805 0.016688468 0.026552838 0.006109776 0.005817252 -0.004972901 0.000041804 -0.006092450 -0.002046310 0.006747536 -0.008407964 -0.002739613 -0.003407399 -0.001805318 0.005091277 -0.004308653 -0.001305238 0.006139643 0.003372634 0.002477110 -0.003361382 0.001310035 -0.006175025 0.002429313 -0.001521481 -0.004913888 0.001431889 0.003571495 0.002531536 -0.005539434 0.002915579 0.002307595 -0.002099252 -0.005595121 0.002728691 0.005408610 0.001975682 0.042387129 0.010801063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -703.582379442384 -703.582403936123 -0.000024493738 -703.582403514095 0.000000422028 -703.582404106344 -0.000000592250 -703.582404133780 -0.000000027435 -703.582404142091 -0.000000008312 -703.582404142151 -0.000000000060 -703.582404142147 0.000000000004 -703.582404142156 -0.000000000009 -703.582404142 9 7.010108277998e+02 -2.535639896825e+03 6.917658296724e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18323516. 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.085067 -14.014001 -13.964553 -9.975070 -9.937354 -9.921424 -9.920023 -9.892600 -7.686624 -5.710024 -5.704704 -5.695821 -0.895703 -0.776583 -0.730902 -0.682996 -0.632243 -0.561335 -0.545882 -0.514076 -0.460014 -0.427623 -0.402967 -0.388648 -0.380274 -0.346848 -0.338543 -0.336724 -0.322460 -0.316727 -0.303390 -0.279203 -0.206471 -0.198283 -0.170758 -0.001498 0.008031 0.029652 0.072647 0.101199 0.106870 0.112322 0.121745 0.126277 0.153365 0.158973 0.170461 0.174986 0.192307 0.196087 0.208976 0.236534 0.250896 0.256351 0.261384 0.269197 0.273470 0.287300 0.301708 0.305817 0.358542 0.365095 0.367418 0.383732 0.387773 0.405895 0.435018 0.453438 0.505369 0.564643 0.574260 0.579224 0.608640 0.626202 0.650068 0.677354 0.715872 0.794008 0.832076 0.841616 0.899811 0.910253 0.948773 0.977694 0.991381 1.038376 1.070312 1.079969 1.096127 1.112323 1.141258 1.168888 1.252338 1.279511 1.356386 1.529731 5.135184 5.144918 5.244778 7.417606 22.419127 22.514772 22.533792 22.610477 22.631335 31.477737 31.557033 191.669385 121.096097 22.046639 22.047886 15.957079 15.959510 15.957998 15.958273 15.957292 18.391971 17.451562 17.460151 17.472598 1.787539 2.041289 1.735043 1.505618 1.872669 1.501748 1.513397 1.607901 1.557776 0.947105 0.921084 1.333912 1.520372 1.334682 1.281363 1.100298 1.154865 1.604736 1.182943 1.762137 1.886989 1.855546 1.739341 1.827319 1.948474 2.350551 1.429261 1.109124 1.223085 1.230382 1.315185 1.208920 1.307773 1.689885 1.080064 1.135694 1.011200 1.190446 1.174113 1.637079 1.050849 1.480068 1.420764 1.151426 1.293822 1.430642 1.200880 1.317702 2.520193 0.987773 2.224568 2.283648 1.452452 2.761890 2.433440 2.592630 3.068543 2.773822 1.940964 2.074076 2.492545 2.647536 2.247754 2.233450 2.159950 2.539960 2.783994 2.867703 3.166714 3.064379 3.115148 3.058992 2.688757 2.492014 2.524273 2.572229 2.615420 2.599335 2.615963 2.674889 2.914991 2.637498 3.946844 3.753779 13.841582 13.883936 13.885774 29.758083 57.400372 57.408555 57.407860 57.380208 57.380087 80.072213 80.070814 495.212710 7.010108277998D+02 PT520.600S 2017-06-13T05:52:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N N C C C C C H H H H H H H H H H 0.273854 -0.370498 -0.055854 -0.389138 -0.488688 -0.151986 -0.611067 -0.671329 0.228669 0.227956 0.230244 0.227844 0.309252 0.293264 0.266835 0.224966 0.228903 0.226775 0.00000 -9.92142 -9.92002 -9.89260 -7.68662 -5.71002 -5.70470 -5.69582 -0.89570 -0.77658 -0.73090 -0.68300 -0.63224 -0.56134 -0.54588 -0.51408 -0.46001 -0.42762 -0.40297 -0.38865 -0.38027 -0.34685 -0.33854 -0.33672 -0.32246 -0.31673 -0.30339 -0.27920 -0.20647 -0.19828 -0.17076 -0.00150 0.00803 0.02965 0.07265 0.10120 0.10687 0.11232 0.12174 0.12628 0.15337 0.15897 0.17046 0.17499 0.19231 0.19609 0.20898 0.23653 0.25090 0.25635 0.26138 0.26920 0.27347 0.28730 0.30171 0.30582 0.35854 0.36509 0.36742 0.38373 0.38777 0.40590 0.43502 0.45344 0.50537 0.56464 0.57426 0.57922 0.60864 0.62620 0.65007 0.67735 0.71587 0.79401 0.83208 0.84162 0.89981 0.91025 0.94877 0.97769 0.99138 1.03838 1.07031 1.07997 1.09613 1.11232 1.14126 1.16889 1.25234 1.27951 1.35639 1.52973 5.13518 5.14492 5.24478 7.41761 22.41913 22.51477 22.53379 22.61048 22.63134 31.47774 31.55703 191.66938 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.08507 -14.01400 -13.96455 -9.97507 -9.93735 -9.92142 -9.92002 -9.89260 -7.68662 -5.71002 -5.70470 -5.69582 -0.89570 -0.77658 -0.73090 -0.68300 -0.63224 -0.56134 -0.54588 -0.51408 -0.46001 -0.42762 -0.40297 -0.38865 -0.38027 -0.34685 -0.33854 -0.33672 -0.32246 -0.31673 -0.30339 -0.27920 -0.20647 -0.19828 -0.17076 -0.00150 0.00803 0.02965 0.07265 0.10120 0.10687 0.11232 0.12174 0.12628 0.15337 0.15897 0.17046 0.17499 0.19231 0.19609 0.20898 0.23653 0.25090 0.25635 0.26138 0.26920 0.27347 0.28730 0.30171 0.30582 0.35854 0.36509 0.36742 0.38373 0.38777 0.40590 0.43502 0.45344 0.50537 0.56464 0.57426 0.57922 0.60864 0.62620 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 0.74104 1.22735 0.97765 1.00814 1.08020 0.84144 1.78846 1.79598 1.81118 0.21205 0.21143 0.20929 0.57709 0.66661 0.85804 0.29630 0.55353 0.95198 1.15911 0.83128 0.81806 0.70303 0.91936 0.96790 1.23050 0.08620 0.19542 0.50527 1.15983 0.83034 0.88182 0.76962 0.93320 1.01132 0.95206 0.07435 0.15078 0.31224 1.17437 0.81427 0.73465 0.61529 0.83332 0.82987 0.95318 0.09546 0.09705 0.21834 1.17437 0.81420 0.73757 0.64996 0.78377 0.88183 0.95566 0.09368 0.13609 0.24410 1.17449 0.81432 0.77915 0.41126 0.85066 0.88127 0.80549 0.02141 0.10858 0.23381 1.17437 0.81423 0.72681 0.75095 0.84674 0.80753 0.97035 0.06690 0.12459 0.28263 1.17422 0.81439 0.72220 0.69059 0.85630 0.92465 0.93150 0.11601 0.22278 0.21201 0.51603 0.26023 0.51608 0.25960 0.51495 0.25718 0.51500 0.25723 0.49182 0.20585 0.50832 0.20957 0.50885 0.21200 0.50894 0.26415 0.50886 0.26344 0.50795 0.26731 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N N C C C C C H H H H H H H H H H 0.192238 -0.416137 -0.075532 -0.365783 -0.471236 -0.080432 -0.565105 -0.664649 0.223735 0.224319 0.227873 0.227766 0.302333 0.282110 0.279155 0.226912 0.227700 0.224734 0.00000 -5.15483869e-01 -3.68358212e-01 1.38162972e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3102 -0.9363 0.0351 1.6108 -44.1920 -56.0064 -57.5494 3.7627 -0.0327 -0.1353 8.3906 -3.4238 -4.9668 3.7627 -0.0327 -0.1353 -36.0567 9.9167 -19.3979 -20.7824 12.5765 -4.6383 -13.5576 10.2581 -6.8335 0.3496 -1556.2412 -317.1380 -93.0630 31.2381 -2.8444 39.7231 -2.6323 -4.7901 -0.7131 -313.9422 -280.4825 -72.7934 0.1627 -1.5982 4.0181 0 -703.5824041 2.899E-9 3.457E-5 6.2382206,-2.5455344,-3.6926862,2.7974867,-0.0243247,-0.1005565 C01 [X(C5H10N2S1)] -0.5154839 -0.3683582 0.0138163 @ 0.000071917 -0.000008308 -0.000006037 0.000025587 0.000007552 -0.000133611 0.000030538 -0.000074028 0.000008026 -0.000000232 0.000005538 0.000029953 -0.000042111 0.000007420 -0.000000645 -0.000123750 0.000081585 0.000031362 -0.000034337 -0.000022635 -0.000003496 0.000007380 0.000012845 0.000004203 0.000007383 0.000001589 -0.000011503 0.000018185 0.000007040 0.000006633 0.000008234 -0.000010001 0.000006468 0.000009193 -0.000001616 -0.000014331 0.000006796 0.000007439 0.000067197 0.000007340 -0.000005522 0.000005290 0.000019056 -0.000005505 -0.000000311 0.000000561 0.000007186 0.000001788 -0.000004926 0.000000855 0.000007521 -0.000006815 -0.000011434 0.000001492 120.1319 AuxInfo=1/0/N:8,7,4,5,6,2,3,1/CRV:5.3,7.2/rA:18SNN2CCC3CCHHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s1;s7;s4;s4;s5;s5;s2;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000081756 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H10N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.1319 0 1 AuxInfo=1/0/N:8,7,4,5,6,2,3,1/CRV:5.3,7.2/rA:18SNN2CCC3CCHHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s1;s7;s4;s4;s5;s5;s2;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-437.inp" -scrdir="/scratch/" chk=000081756-Freq.chk nprocshared=8 mem=31GB #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 000081756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 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 0 2 2 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| 0.000163 0.000047 0.081897 0.024019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.014508e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 439.2808159224 108 244 108 35 35 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 0 120.1319 AuxInfo=1/0/N:8,7,4,5,6,2,3,1/CRV:5.3,7.2/rA:18SNN2CCC3CCHHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s1;s7;s4;s4;s5;s5;s2;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.765299 0.000000 2.786810 2.307552 0.000000 4.064260 1.480198 2.486912 0.000000 4.035874 2.361017 1.507529 1.580901 0.000000 1.815931 1.395259 1.315032 2.346821 2.254101 0.000000 1.903516 4.159876 2.966244 5.112995 4.471923 2.820433 0.000000 2.803741 5.448584 4.494251 6.542956 5.996903 4.203513 1.533025 0.000000 4.724116 2.148934 3.237882 1.107052 2.246369 3.098110 5.810272 7.220376 0.000000 4.739206 2.149003 3.251575 1.106590 2.246670 3.110661 5.838275 7.239807 1.795654 0.000000 4.697248 3.120789 2.141570 2.237994 1.105030 2.998685 4.968131 6.475485 3.005384 2.407026 0.000000 4.709863 3.136422 2.142900 2.238893 1.104799 3.009472 4.963750 6.483202 2.407929 2.995122 1.785493 0.000000 2.953595 1.016652 3.264374 2.223571 3.356314 2.153617 4.644115 5.754241 2.641448 2.650816 4.076454 4.085888 0.000000 2.456174 4.254224 2.756519 5.021918 4.205963 2.905421 1.100542 2.208970 5.854226 5.609034 4.465878 4.794328 4.859827 0.000000 2.457158 4.271355 2.810052 5.046210 4.253972 2.932980 1.100657 2.208307 5.593906 5.906621 4.861534 4.506426 4.857912 1.784958 0.000000 3.002354 5.683402 4.994007 6.863417 6.460337 4.548129 2.196043 1.104696 7.412988 7.640074 7.081108 6.866984 5.867660 3.127680 2.567285 0.000000 3.006153 5.674059 4.964058 6.847829 6.429071 4.532736 2.195186 1.104588 7.614451 7.414177 6.814368 7.059605 5.874149 2.563861 3.126668 1.791126 0.000000 3.796860 6.307914 5.029854 7.274715 6.530259 4.985880 2.167038 1.105712 7.956139 7.981472 6.928056 6.927352 6.712205 2.558959 2.554586 1.786238 1.786573 0.000000 C5H10N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.1319 AuxInfo=1/0/N:8,7,4,5,6,2,3,1/CRV:5.3,7.2/rA:18SNN2CCC3CCHHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s1;s7;s4;s4;s5;s5;s2;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 4.6918602 0.8863977 0.7600477 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= 2505 LenP2D= 8606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.70D-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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -703.392951550363 -703.318920152589 0.074031397774 -703.515106038426 -0.196185885837 -703.490516718437 0.024589319989 -703.569096789449 -0.078580071012 -703.582156500226 -0.013059710777 -703.582435216634 -0.000278716409 -703.582489465682 -0.000054249047 -703.582489845063 -0.000000379381 -703.582399608121 0.000090236942 -703.582399766440 -0.000000158319 -703.582399741513 0.000000024927 -703.582399777299 -0.000000035786 -703.582399780540 -0.000000003241 -703.582399780643 -0.000000000103 -703.582399780629 0.000000000014 -703.582399780648 -0.000000000019 -703.582399781 17 7.010108503143e+02 -2.535639930393e+03 6.917658643755e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18323912. IVT= 55270 IEndB= 55270 NGot= 4160749568 MDV= 4143368858 LenX= 4143368858 LenY= 4143356753 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= 4160749276 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18315909. 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= 4.48D-15 1.75D-09 XBig12= 1.41D+02 8.09D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.48D-15 1.75D-09 XBig12= 8.89D+01 3.08D+00. 54 vectors produced by pass 2 Test12= 4.48D-15 1.75D-09 XBig12= 3.94D-01 8.34D-02. 53 vectors produced by pass 3 Test12= 4.48D-15 1.75D-09 XBig12= 1.57D-04 1.82D-03. 28 vectors produced by pass 4 Test12= 4.48D-15 1.75D-09 XBig12= 2.05D-08 2.59D-05. 4 vectors produced by pass 5 Test12= 4.48D-15 1.75D-09 XBig12= 2.52D-12 3.01D-07. 1 vectors produced by pass 6 Test12= 4.48D-15 1.75D-09 XBig12= 3.60D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 248 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.053 0.555 82.512 0.089 0.046 52.055 168.593 0.263 171.720 0.266 0.225 81.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT252.700S 2017-06-13T05:53:20.000+02:00 -88.08506 -14.01400 -13.96455 -9.97507 -9.93736 -9.92142 -9.92002 -9.89260 -7.68662 -5.71002 -5.70470 -5.69582 -0.89570 -0.77658 -0.73090 -0.68300 -0.63224 -0.56134 -0.54588 -0.51408 -0.46001 -0.42762 -0.40297 -0.38865 -0.38027 -0.34685 -0.33854 -0.33672 -0.32246 -0.31673 -0.30339 -0.27920 -0.20647 -0.19828 -0.17076 -0.00150 0.00803 0.02965 0.07265 0.10120 0.10687 0.11232 0.12174 0.12628 0.15336 0.15897 0.17046 0.17499 0.19231 0.19609 0.20898 0.23654 0.25090 0.25635 0.26139 0.26920 0.27347 0.28730 0.30170 0.30582 0.35854 0.36509 0.36742 0.38373 0.38777 0.40589 0.43503 0.45344 0.50537 0.56464 0.57427 0.57923 0.60865 0.62620 0.65007 0.67736 0.71588 0.79400 0.83208 0.84162 0.89981 0.91025 0.94877 0.97770 0.99138 1.03837 1.07031 1.07997 1.09613 1.11232 1.14126 1.16889 1.25233 1.27951 1.35639 1.52973 5.13519 5.14492 5.24478 7.41761 22.41913 22.51477 22.53379 22.61048 22.63133 31.47774 31.55703 191.66939 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N N C C C C C H H H H H H H H H H 0.192235 -0.416149 -0.075539 -0.365802 -0.471265 -0.080399 -0.565100 -0.664627 0.223744 0.224327 0.227884 0.227772 0.302331 0.282107 0.279152 0.226906 0.227695 0.224729 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S N N C C C C C 0.192235 -0.113818 -0.075539 0.082268 -0.015609 -0.080399 -0.003841 0.014703 0.00000 -5.08561039e-01 -3.77185311e-01 2.66288544e-02 1.18053146e+02 5.54591269e-01 8.25115571e+01 8.85987513e-02 4.61709911e-02 5.20551192e+01 -57.2873 -9.4943 -0.0003 0.0014 0.0018 9.7782 13.4091 25.7477 58.7201 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 -56.8476 25.0462 58.3048 119.7593 198.9753 227.7808 271.0350 288.7390 317.9532 472.6559 589.0633 620.7630 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