Gaussian 09 GINC-KIMIK2022 CBGUSER 000169830 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.1393 0 1 AuxInfo=1/0/N:6,3,5,8,9,4,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17SO1CC3C3CC3C3C3HHHHHHHH/rB:;;s1s3;s4;s3;s1;s5s7;s2s7;s3;s3;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14043.inp" -scrdir="/scratch/" chk=000169830.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 000169830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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 3 3 4 5 5 6 6 6 7 7 8 9 4 7 9 4 6 10 11 5 8 12 13 14 15 8 9 16 17 1.7125 1.7123 1.2492 1.479 1.5313 1.097 1.0973 1.3775 1.4249 1.0826 1.0953 1.0945 1.0951 1.3775 1.4271 1.0828 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 6 6 10 1 1 3 4 4 8 3 3 3 13 13 14 1 1 8 5 5 7 2 2 7 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 7 6 10 11 10 11 11 3 5 5 8 12 12 13 14 15 14 15 15 8 9 9 7 16 16 7 17 17 91.8002 112.7848 110.9894 109.3659 109.0207 108.5037 105.9174 119.4673 112.0401 128.4923 112.0535 123.6168 124.3297 111.0683 110.1598 111.201 108.1901 107.955 108.1551 112.0458 119.1315 128.8227 112.0604 124.1371 123.8025 124.1433 118.4017 117.455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 4 4 6 6 10 10 11 11 4 4 4 10 10 10 11 11 11 1 1 3 3 4 4 12 12 1 1 9 9 1 1 8 8 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 4 4 7 7 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 3 5 8 9 1 5 1 5 1 5 13 14 15 13 14 15 13 14 15 8 12 8 12 7 16 7 16 5 16 5 16 2 17 2 17 -179.8361 -0.0099 0.0011 179.9185 -90.2018 90.0041 32.4662 -147.3279 148.9668 -30.8273 -58.9882 -178.8426 61.2612 177.2491 57.3947 -62.5015 62.3339 -57.5204 -177.4166 0.016 -179.9797 179.8226 -0.1731 -0.0152 -179.9874 179.9805 0.0083 0.0076 179.9799 -179.8996 0.0726 -179.9143 0.0718 -0.0127 179.9735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 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 17 17 17 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= 2775 NPrTT= 13742 LenC2= 2635 LenP2D= 9265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.69D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00352 0.01642 0.01679 0.01905 0.01970 0.02125 0.02189 0.02809 0.04073 0.05519 0.05569 0.05600 0.07763 0.09675 0.11244 0.13235 0.15608 0.15923 0.16013 0.16041 0.16250 0.16623 0.20682 0.21879 0.22574 0.22972 0.23657 0.27665 0.29798 0.33340 0.33575 0.34017 0.34087 0.34227 0.34289 0.34602 0.35652 0.35713 0.35808 0.41020 0.44731 0.46720 0.51645 0.85266 RFO step: Lambda=-1.15527907D-08. 1 2 0.00019062 0.00000003 0.00000034 0.00000034 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 D32 D33 D34 D35 3.41077 3.43716 2.39220 2.84683 2.93282 2.09420 2.09041 2.63865 2.70448 2.06557 2.08616 2.08747 2.08775 2.64089 2.76159 2.06426 2.11298 1.57870 1.98822 1.91866 1.88068 1.90190 1.91168 1.85823 2.10375 1.93291 2.24652 1.99654 2.12868 2.15796 1.93629 1.92456 1.94014 1.89216 1.88384 1.88516 1.92987 2.10694 2.24637 1.98675 2.17956 2.11688 2.15649 2.11137 2.01532 3.13920 0.00057 -0.00047 -3.14092 -1.06053 2.07751 1.07962 -2.06552 3.09795 -0.04719 -1.02069 -3.11722 1.07570 3.11319 1.01666 -1.07361 1.08677 -1.00976 -3.10003 -0.00055 -3.14128 -3.13887 0.00358 0.00020 3.14116 3.14091 -0.00131 0.00025 -3.14074 3.14059 -0.00040 -3.14055 0.00063 0.00240 -3.13960 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 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 0.00000 -0.00001 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 0.00000 0.00000 -0.00005 -0.00004 0.00000 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00010 0.00006 0.00004 -0.00002 -0.00001 0.00003 -0.00004 0.00004 0.00000 -0.00003 -0.00004 0.00007 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00012 -0.00013 0.00000 0.00010 -0.00010 -0.00005 -0.00002 0.00007 -0.00018 0.00008 -0.00003 -0.00011 0.00003 -0.00028 -0.00002 -0.00033 0.00007 -0.00024 -0.00013 -0.00014 -0.00014 -0.00012 -0.00013 -0.00013 -0.00014 -0.00015 -0.00016 -0.00011 0.00005 0.00018 0.00033 0.00009 0.00016 -0.00007 0.00000 -0.00002 -0.00010 0.00006 -0.00001 0.00016 0.00011 0.00007 0.00002 0.00006 0.00000 0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00003 0.00005 -0.00004 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00007 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00009 -0.00007 0.00001 0.00005 -0.00006 -0.00002 -0.00002 0.00004 0.00008 0.00014 -0.00007 -0.00011 -0.00006 -0.00013 0.00001 -0.00006 -0.00001 -0.00008 0.00018 0.00018 0.00018 0.00009 0.00009 0.00009 0.00012 0.00013 0.00012 -0.00018 -0.00009 -0.00011 -0.00003 0.00012 -0.00004 0.00003 -0.00013 -0.00001 0.00015 0.00003 0.00019 -0.00009 -0.00008 -0.00013 -0.00013 0.00001 -0.00004 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00004 0.00000 -0.00007 0.00010 0.00000 -0.00001 -0.00004 0.00002 -0.00008 0.00000 0.00008 -0.00001 -0.00006 0.00007 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00020 -0.00020 0.00002 0.00015 -0.00016 -0.00007 -0.00004 0.00011 -0.00009 0.00022 -0.00011 -0.00022 -0.00003 -0.00041 -0.00001 -0.00039 0.00006 -0.00031 0.00005 0.00005 0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00029 -0.00004 0.00006 0.00031 0.00021 0.00012 -0.00004 -0.00013 -0.00003 0.00006 0.00009 0.00018 0.00007 0.00002 -0.00007 -0.00011 3.41078 3.43712 2.39222 2.84680 2.93282 2.09418 2.09040 2.63863 2.70447 2.06556 2.08616 2.08747 2.08774 2.64090 2.76155 2.06426 2.11294 1.57870 1.98815 1.91876 1.88068 1.90189 1.91164 1.85825 2.10367 1.93291 2.24660 1.99653 2.12862 2.15803 1.93627 1.92456 1.94014 1.89217 1.88384 1.88517 1.92986 2.10715 2.24617 1.98677 2.17970 2.11671 2.15643 2.11133 2.01543 3.13911 0.00079 -0.00057 -3.14114 -1.06056 2.07710 1.07961 -2.06591 3.09802 -0.04751 -1.02064 -3.11718 1.07573 3.11316 1.01662 -1.07365 1.08674 -1.00979 -3.10007 -0.00084 -3.14132 -3.13881 0.00389 0.00041 3.14128 3.14087 -0.00144 0.00022 -3.14069 3.14068 -0.00022 -3.14049 0.00065 0.00234 -3.13971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.000525 0.000191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.818967e-08 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 3 3 4 5 5 6 6 6 7 7 8 9 4 7 9 4 6 10 11 5 8 12 13 14 15 8 9 16 17 1.8049 1.8189 1.2659 1.5065 1.552 1.1082 1.1062 1.3963 1.4312 1.0931 1.1039 1.1046 1.1048 1.3975 1.4614 1.0924 1.1181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 6 6 10 1 1 3 4 4 8 3 3 3 13 13 14 1 1 8 5 5 7 2 2 7 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 7 6 10 11 10 11 11 3 5 5 8 12 12 13 14 15 14 15 15 8 9 9 7 16 16 7 17 17 90.4529 113.9165 109.9311 107.7548 108.9707 109.5312 106.469 120.5361 110.7477 128.716 114.3934 121.9644 123.6421 110.9414 110.2693 111.1618 108.4125 107.9362 108.0117 110.5735 120.719 128.7075 113.8325 124.8794 121.2881 123.558 120.9726 115.4694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 4 4 6 6 10 10 11 11 4 4 4 10 10 10 11 11 11 1 1 3 3 4 4 12 12 1 1 9 9 1 1 8 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 4 4 7 7 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 3 5 8 9 1 5 1 5 1 5 13 14 15 13 14 15 13 14 15 8 12 8 12 7 16 7 16 5 16 5 16 2 17 2 179.863 0.0329 -0.0267 -179.9615 -60.7638 119.0326 61.8577 -118.3458 177.4996 -2.7039 -58.4813 -178.6038 61.6329 178.3725 58.2501 -61.5133 62.2672 -57.8552 -177.6186 -0.0317 -179.9823 -179.8442 0.2052 0.0114 179.9755 179.9611 -0.0748 0.0144 -179.9512 179.9426 -0.023 -179.9405 0.036 0.1377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.1393 AuxInfo=1/0/N:6,3,5,8,9,4,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17SO1CC3C3CC3C3C3HHHHHHHH/rB:;;s1s3;s4;s3;s1;s5s7;s2s7;s3;s3;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.894983 0.000000 2.759043 6.264609 0.000000 1.712537 4.810156 1.479032 0.000000 2.569204 4.371934 2.573179 1.377513 0.000000 3.567248 6.998172 1.531267 2.507287 3.425974 0.000000 1.712295 2.366046 3.900568 2.459466 2.324241 4.704457 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87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 0.74101 1.22738 0.97749 1.00645 1.08804 0.85729 1.79263 1.80099 1.80530 0.21072 0.20920 0.20933 0.63892 0.74962 0.79424 0.26640 0.52032 0.79581 1.13253 0.85917 0.97885 0.85180 1.14737 1.26810 0.95265 0.28005 0.37974 0.34684 1.17419 0.81424 0.72266 0.64836 0.86144 0.94639 0.89889 0.07942 0.23198 0.10703 1.17438 0.81395 0.76371 0.49430 0.92354 0.88093 0.80809 -0.10301 -0.03753 0.29929 1.17434 0.81413 0.75219 0.49383 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AuxInfo=1/0/N:6,3,5,8,9,4,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17SO1CC3C3CC3C3C3HHHHHHHH/rB:;;s1s3;s4;s3;s1;s5s7;s2s7;s3;s3;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.050499 0.000000 2.879260 6.445441 0.000000 1.804904 4.953257 1.506476 0.000000 2.644421 4.430685 2.617346 1.396316 0.000000 3.405003 7.134856 1.551983 2.563945 3.708649 0.000000 1.818867 2.404855 4.048737 2.572519 2.370125 4.788464 0.000000 2.654760 3.035265 3.837614 2.376662 1.431152 4.783249 1.397501 0.000000 2.856482 1.265896 5.444565 4.003160 3.788147 6.065581 1.461372 2.577376 0.000000 3.133932 6.845417 1.108203 2.153092 3.309760 2.180596 4.474014 4.419869 5.791013 0.000000 3.797534 6.979903 1.106197 2.123558 2.717853 2.186378 4.654722 4.116371 6.105654 1.773938 0.000000 3.697842 5.251782 2.927745 2.181840 1.093052 4.055721 3.399405 2.230749 4.762547 3.662903 2.587017 0.000000 3.732242 7.058761 2.202742 2.831016 3.681262 1.103949 4.829777 4.700290 6.084814 3.105302 2.552471 3.935462 0.000000 4.418050 8.216230 2.194705 3.507497 4.613630 1.104643 5.849912 5.788576 7.139734 2.509160 2.514315 4.802831 1.791450 0.000000 3.058221 6.931915 2.206165 2.858541 4.144261 1.104788 4.661757 4.975199 5.774465 2.543795 3.111293 4.719712 1.786183 1.787599 0.000000 3.705545 2.865469 4.816601 3.410187 2.242640 5.776935 2.175290 1.092360 2.886095 5.416659 4.946986 2.661410 5.598073 6.763422 6.024526 0.000000 2.924322 2.075954 5.757790 4.444460 4.542710 6.217955 2.188880 3.512919 1.118139 5.991055 6.564107 5.587241 6.326589 7.267242 5.733996 3.967401 0.000000 3.7693924 0.7563626 0.6589332 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= 111 111 111 111 111 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 13742 LenC2= 2621 LenP2D= 9152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.88D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 111 111 111 111 111 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -743.955284702167 -743.708459583868 0.246825118299 -743.994822722429 -0.286363138561 -744.015430369833 -0.020607647404 -744.238426044099 -0.222995674266 -744.254493058317 -0.016067014218 -744.257228637611 -0.002735579294 -744.257347031544 -0.000118393933 -744.257363122118 -0.000016090574 -744.257365304758 -0.000002182640 -744.257404601777 -0.000039297020 -744.257404601704 0.000000000073 -744.257404586643 0.000000015062 -744.257404726305 -0.000000139662 -744.257404739748 -0.000000013443 -744.257404740177 -0.000000000429 -744.257404740238 -0.000000000061 -744.257404740252 -0.000000000014 -744.257404740252 0.000000000000 -744.257404740 19 7.422520207933e+02 -2.737800251749e+03 7.585446891204e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22499963. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96014357e+00 3.11878750e-02 1.73206917e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.011386402 0.055783481 0.007560355 -0.021442915 -0.016081483 -0.004219201 0.011465845 -0.001825620 0.004177676 0.026261021 -0.012096634 0.005947223 -0.009894649 -0.011462271 -0.002992133 0.003470939 0.001429339 -0.004564261 -0.025796054 -0.009400606 -0.004675068 0.006739254 -0.020087879 -0.002163500 -0.010562938 0.009340267 -0.000230218 0.000333765 0.004785254 0.003810345 0.001486785 -0.004995978 0.002952006 0.003456587 -0.005220330 0.000309834 -0.000509630 -0.004344419 -0.003874132 0.006849482 0.001281159 0.000293343 -0.002141964 0.004820536 -0.003248256 -0.005678199 -0.002438285 -0.000778634 0.004576270 0.010513467 0.001694622 0.055783481 0.011854296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -744.270251147924 -744.270264034038 -0.000012886114 -744.270264053747 -0.000000019709 -744.270264084603 -0.000000030856 -744.270264106230 -0.000000021627 -744.270264108827 -0.000000002597 -744.270264108908 -0.000000000082 -744.270264108960 -0.000000000052 -744.270264108955 0.000000000005 -744.270264109 9 7.414889035920e+02 -2.712745522392e+03 7.465337285829e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22498290. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.131621 -18.758112 -9.988367 -9.961316 -9.946554 -9.930572 -9.929337 -9.927092 -9.903777 -7.733312 -5.755019 -5.750395 -5.745109 -0.946551 -0.823773 -0.732696 -0.691463 -0.670618 -0.603024 -0.568671 -0.504226 -0.486394 -0.459106 -0.422278 -0.403337 -0.388699 -0.374702 -0.368238 -0.352970 -0.349788 -0.331399 -0.325751 -0.317213 -0.310880 -0.244378 -0.221740 -0.206140 -0.107717 -0.028445 -0.019241 0.032602 0.033782 0.088342 0.091099 0.109679 0.130700 0.134633 0.138625 0.152439 0.161296 0.177421 0.184263 0.189436 0.209064 0.231611 0.249045 0.262146 0.267796 0.273188 0.300537 0.310261 0.318915 0.326450 0.336509 0.354179 0.380520 0.387817 0.405174 0.413239 0.414737 0.448841 0.451705 0.467149 0.483268 0.508850 0.540237 0.571886 0.580804 0.621126 0.630453 0.651643 0.721373 0.726995 0.774077 0.800311 0.862686 0.881373 0.912842 0.919742 0.951761 0.977804 1.002410 1.063407 1.072343 1.093103 1.115648 1.153033 1.178312 1.313225 1.362703 1.646463 5.082893 5.102438 5.233669 7.485942 22.305007 22.425422 22.523535 22.570622 22.610158 22.640961 22.725710 41.517342 191.760865 121.095769 29.117781 15.956481 15.955939 15.953982 15.955354 15.957804 15.955237 15.957769 18.391972 17.454009 17.460141 17.469822 2.655950 1.693653 1.471223 1.935091 1.745745 1.604341 1.519768 1.554824 1.449451 1.238514 1.068171 1.290852 1.347017 1.884700 1.232295 1.475297 1.481492 1.604561 1.374293 1.599341 1.461319 1.619330 1.467966 2.287199 1.841324 1.691113 1.925101 2.116840 1.917818 1.092664 1.086608 1.399959 1.178179 1.275970 1.319030 1.043395 1.125797 1.110400 1.164891 1.104619 1.301896 1.247825 1.269076 1.307444 1.337292 1.348164 1.525045 2.035054 1.453116 1.851884 1.619202 1.774342 1.578005 2.175801 2.030762 2.152765 1.812913 2.250640 2.041477 2.586961 2.297490 2.366098 2.636290 2.356462 2.592745 2.640338 2.347390 2.146120 2.680273 2.422634 2.584517 2.601835 2.880297 2.826951 2.966526 2.939727 3.073434 3.020033 3.087611 2.493186 2.613057 2.701158 2.722101 2.613569 2.588921 2.653967 2.849527 5.024199 13.839955 13.891052 13.872621 29.837816 57.409329 57.411948 57.405534 57.398089 57.392771 57.380567 57.387664 105.846549 495.365117 7.414889035920D+02 PT758.700S Thu Sep 7 10:24:50 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O C C C C C C C H H H H H H H H 0.308856 -0.197101 -0.484594 -0.017660 -0.295781 -0.654271 -0.118502 -0.248649 -0.162447 0.227266 0.233168 0.267871 0.226293 0.227998 0.225529 0.289072 0.172951 0.00000 -9.93057 -9.92934 -9.92709 -9.90378 -7.73331 -5.75502 -5.75039 -5.74511 -0.94655 -0.82377 -0.73270 -0.69146 -0.67062 -0.60302 -0.56867 -0.50423 -0.48639 -0.45911 -0.42228 -0.40334 -0.38870 -0.37470 -0.36824 -0.35297 -0.34979 -0.33140 -0.32575 -0.31721 -0.31088 -0.24438 -0.22174 -0.20614 -0.10772 -0.02844 -0.01924 0.03260 0.03378 0.08834 0.09110 0.10968 0.13070 0.13463 0.13863 0.15244 0.16130 0.17742 0.18426 0.18944 0.20906 0.23161 0.24904 0.26215 0.26780 0.27319 0.30054 0.31026 0.31892 0.32645 0.33651 0.35418 0.38052 0.38782 0.40517 0.41324 0.41474 0.44884 0.45170 0.46715 0.48327 0.50885 0.54024 0.57189 0.58080 0.62113 0.63045 0.65164 0.72137 0.72699 0.77408 0.80031 0.86269 0.88137 0.91284 0.91974 0.95176 0.97780 1.00241 1.06341 1.07234 1.09310 1.11565 1.15303 1.17831 1.31323 1.36270 1.64646 5.08289 5.10244 5.23367 7.48594 22.30501 22.42542 22.52353 22.57062 22.61016 22.64096 22.72571 41.51734 191.76087 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.13162 -18.75811 -9.98837 -9.96132 -9.94655 -9.93057 -9.92934 -9.92709 -9.90378 -7.73331 -5.75502 -5.75039 -5.74511 -0.94655 -0.82377 -0.73270 -0.69146 -0.67062 -0.60302 -0.56867 -0.50423 -0.48639 -0.45911 -0.42228 -0.40334 -0.38870 -0.37470 -0.36824 -0.35297 -0.34979 -0.33140 -0.32575 -0.31721 -0.31088 -0.24438 -0.22174 -0.20614 -0.10772 -0.02844 -0.01924 0.03260 0.03378 0.08834 0.09110 0.10968 0.13070 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-0.79440 -0.24921 -1.10789 -1.82444 -0.05855 -0.56799 -0.48174 -0.72955 -0.07389 -0.53702 -0.93296 -0.09647 -2.26920 1.07155 -0.44172 -0.37168 -1.80508 -0.00816 -0.02443 0.04355 -0.25014 -0.06775 0.03084 -0.06979 0.05682 0.02755 -0.00429 -0.04174 -0.14085 -0.05109 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 0.74106 1.22731 0.97846 1.00639 1.08647 0.89546 1.79098 1.79855 1.80589 0.21135 0.21014 0.20970 0.61190 0.70998 0.79420 0.33462 0.55387 0.83535 1.13258 0.85913 0.98161 0.85865 1.13468 1.25731 0.96000 0.28379 0.37836 0.35724 1.17425 0.81426 0.72223 0.66624 0.84430 0.93447 0.89866 0.09476 0.20610 0.12354 1.17454 0.81397 0.76190 0.52672 0.90532 0.84461 0.78338 -0.07748 -0.04934 0.28508 1.17438 0.81416 0.75381 0.50194 0.90167 0.92205 0.79745 0.07135 0.11196 0.23726 1.17426 0.81440 0.72669 0.68307 0.91074 0.91386 0.87494 0.19779 0.20478 0.15362 1.17446 0.81398 0.75709 0.54846 0.85715 0.87483 0.84855 -0.07265 -0.00035 0.30042 1.17442 0.81412 0.76101 0.49896 0.92637 0.92244 0.75122 0.10776 0.05460 0.19985 1.17459 0.81401 0.78894 0.46770 0.86850 0.94757 0.68302 0.05699 0.16742 0.17201 0.50876 0.26010 0.51102 0.26234 0.51113 0.22978 0.50941 0.26086 0.51053 0.26477 0.50999 0.26734 0.50676 0.20977 0.51171 0.31959 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O C C C C C C C H H H H H H H H 0.198332 -0.203339 -0.478809 0.031296 -0.286038 -0.654150 -0.101930 -0.210748 -0.140757 0.231139 0.226642 0.259091 0.229724 0.224703 0.222675 0.283472 0.168697 0.00000 1.96891573e+00 -5.11360406e-02 1.60876299e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0045 -0.1300 0.4089 5.0228 -69.5063 -55.5367 -62.5392 -2.8351 -0.2453 -0.9052 -6.9789 6.9907 -0.0118 -2.8351 -0.2453 -0.9052 66.8943 -32.9975 4.0080 -13.6646 -0.8061 9.0393 -7.9570 -7.0034 2.7536 0.9337 -1985.9893 -351.9627 -134.5748 -34.2296 -12.1877 -27.0666 20.0391 6.0412 31.3465 -329.4127 -312.4177 -89.4152 6.3937 5.5515 -6.4099 0 -744.2702641 9.509E-9 1.073E-5 -5.1886328,5.1973843,-0.0087514,-2.107834,-0.1823842,-0.6729844 C01 [X(C7H8O1S1)] 1.9689157 -0.051136 0.1608763 @ -0.000000631 -0.000002353 -0.000010829 -0.000010442 -0.000013203 0.000002177 -0.000013909 0.000014452 0.000009973 0.000013097 -0.000041467 0.000021446 0.000001956 0.000011601 -0.000021317 -0.000003107 0.000008293 -0.000006060 -0.000000140 0.000019435 -0.000006725 0.000001955 -0.000007702 0.000014909 0.000023022 -0.000001135 0.000003576 0.000005757 0.000002219 -0.000004601 0.000000011 0.000004540 -0.000008436 0.000006697 0.000006129 0.000002568 -0.000003047 0.000001623 0.000002119 -0.000001356 0.000002127 0.000000998 -0.000003162 0.000000208 0.000000429 -0.000006447 0.000007142 -0.000003883 -0.000010252 -0.000011912 0.000003655 132.1393 AuxInfo=1/0/N:6,3,5,8,9,4,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17SO1CC3C3CC3C3C3HHHHHHHH/rB:;;s1s3;s4;s3;s1;s5s7;s2s7;s3;s3;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000169830 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H8OS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.1393 0 1 AuxInfo=1/0/N:6,3,5,8,9,4,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17SO1CC3C3CC3C3C3HHHHHHHH/rB:;;s1s3;s4;s3;s1;s5s7;s2s7;s3;s3;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14680.inp" -scrdir="/scratch/" chk=000169830-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 000169830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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| 0.000097 0.000032 0.003419 0.001289 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.519610e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 480.4526550411 114 260 114 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1393 AuxInfo=1/0/N:6,3,5,8,9,4,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17SO1CC3C3CC3C3C3HHHHHHHH/rB:;;s1s3;s4;s3;s1;s5s7;s2s7;s3;s3;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.050499 0.000000 2.879259 6.445441 0.000000 1.804904 4.953257 1.506475 0.000000 2.644421 4.430685 2.617346 1.396316 0.000000 3.405003 7.134856 1.551984 2.563945 3.708650 0.000000 1.818866 2.404855 4.048737 2.572519 2.370124 4.788465 0.000000 2.654760 3.035265 3.837613 2.376662 1.431151 4.783250 1.397501 0.000000 2.856482 1.265895 5.444565 4.003160 3.788147 6.065582 1.461373 2.577375 0.000000 3.133932 6.845417 1.108203 2.153091 3.309761 2.180595 4.474013 4.419868 5.791013 0.000000 3.797534 6.979903 1.106198 2.123558 2.717853 2.186378 4.654722 4.116371 6.105654 1.773939 0.000000 3.697841 5.251781 2.927746 2.181840 1.093052 4.055722 3.399404 2.230749 4.762546 3.662903 2.587018 0.000000 3.732242 7.058761 2.202743 2.831016 3.681262 1.103950 4.829777 4.700290 6.084814 3.105302 2.552471 3.935462 0.000000 4.418050 8.216230 2.194704 3.507497 4.613630 1.104642 5.849912 5.788576 7.139734 2.509159 2.514314 4.802831 1.791450 0.000000 3.058221 6.931915 2.206166 2.858542 4.144261 1.104787 4.661757 4.975199 5.774465 2.543795 3.111293 4.719712 1.786183 1.787599 0.000000 3.705545 2.865469 4.816600 3.410186 2.242639 5.776935 2.175290 1.092360 2.886095 5.416659 4.946986 2.661410 5.598073 6.763421 6.024526 0.000000 2.924322 2.075954 5.757789 4.444460 4.542709 6.217955 2.188880 3.512919 1.118139 5.991054 6.564107 5.587240 6.326588 7.267242 5.733996 3.967401 0.000000 C7H8OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1393 AuxInfo=1/0/N:6,3,5,8,9,4,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17SO1CC3C3CC3C3C3HHHHHHHH/rB:;;s1s3;s4;s3;s1;s5s7;s2s7;s3;s3;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;; 3.7693932 0.7563626 0.6589333 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= 2775 NPrTT= 13742 LenC2= 2621 LenP2D= 9152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.88D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 111 111 111 111 111 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -743.983431002199 -743.586315070059 0.397115932140 -743.933351317895 -0.347036247836 -744.199901364547 -0.266550046652 -744.234398894000 -0.034497529453 -744.267522204896 -0.033123310896 -744.269536155501 -0.002013950604 -744.270064144899 -0.000527989399 -744.270125780109 -0.000061635210 -744.270129320309 -0.000003540200 -744.270129692850 -0.000000372540 -744.270240304722 -0.000110611872 -744.270240412604 -0.000000107882 -744.270240362843 0.000000049761 -744.270240420290 -0.000000057447 -744.270240422782 -0.000000002492 -744.270240423017 -0.000000000235 -744.270240423028 -0.000000000012 -744.270240423033 -0.000000000004 -744.270240423 19 7.414890229616e+02 -2.712745946302e+03 7.465340278764e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22498478. IVT= 59128 IEndB= 59128 NGot= 939524096 MDV= 917977679 LenX= 917977679 LenY= 917964242 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22489084. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 4.89D+02 1.91D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 2.38D+02 3.04D+00. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 9.21D-01 1.14D-01. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 1.25D-03 3.66D-03. 33 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 1.56D-07 4.42D-05. 5 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 1.68D-11 7.53D-07. 1 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 2.03D-15 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 243 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.984 3.136 93.138 -6.215 3.286 48.269 325.380 9.950 206.678 -24.928 13.172 73.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT366.300S Thu Sep 7 10:26:38 2017 -88.13161 -18.75811 -9.98836 -9.96131 -9.94654 -9.93057 -9.92934 -9.92709 -9.90378 -7.73330 -5.75501 -5.75038 -5.74510 -0.94655 -0.82377 -0.73269 -0.69146 -0.67061 -0.60302 -0.56867 -0.50422 -0.48639 -0.45910 -0.42228 -0.40334 -0.38870 -0.37470 -0.36823 -0.35297 -0.34979 -0.33140 -0.32575 -0.31721 -0.31088 -0.24437 -0.22174 -0.20614 -0.10771 -0.02844 -0.01924 0.03260 0.03378 0.08835 0.09110 0.10968 0.13070 0.13463 0.13863 0.15244 0.16129 0.17742 0.18427 0.18944 0.20907 0.23163 0.24907 0.26215 0.26778 0.27319 0.30054 0.31028 0.31890 0.32647 0.33651 0.35417 0.38055 0.38781 0.40518 0.41325 0.41471 0.44886 0.45170 0.46716 0.48329 0.50886 0.54025 0.57189 0.58083 0.62114 0.63045 0.65166 0.72137 0.72700 0.77407 0.80032 0.86269 0.88137 0.91285 0.91973 0.95177 0.97780 1.00244 1.06341 1.07234 1.09311 1.11565 1.15304 1.17832 1.31322 1.36270 1.64646 5.08289 5.10245 5.23368 7.48595 22.30501 22.42543 22.52353 22.57062 22.61016 22.64097 22.72571 41.51734 191.76088 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O C C C C C C C H H H H H H H H 0.198308 -0.203351 -0.478804 0.031344 -0.286120 -0.654173 -0.101759 -0.210861 -0.140782 0.231137 0.226644 0.259100 0.229724 0.224702 0.222686 0.283505 0.168700 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O C C C C C C C 0.198308 -0.203351 -0.021023 0.031344 -0.027021 0.022939 -0.101759 0.072644 0.027919 0.00000 1.96677761e+00 1.27786776e-01 -1.44117235e-01 1.48984228e+02 3.13635566e+00 9.31383631e+01 -6.21496297e+00 3.28568816e+00 4.82692544e+01 -9.9944 -6.4575 -0.0021 0.0005 0.0017 4.7826 34.6874 84.0611 151.3766 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 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 34.6233 84.0490 151.3760 176.3471 215.8390 228.0876 310.2734 362.2365 390.2366 492.2673 538.7170 590.1246 608.1126 704.3991 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