Gaussian 09 GINC-KIMIK2106 CBGUSER 000017696 EM64L-G09RevD.01 22-Apr-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 168.25919999999996 0 1 AuxInfo=1/0/N:7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)/rA:21SSSCCCCCCHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s5;s6;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8589.inp" -scrdir="/scratch/" chk=000017696.chk nprocshared=8 mem=21GB #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 000017696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 32 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 4 5 4 6 5 6 7 10 8 11 9 12 13 14 15 16 17 18 19 20 21 1.8211 1.821 1.8237 1.8251 1.8238 1.825 1.5272 1.0936 1.5273 1.0935 1.5248 1.0954 1.0966 1.0966 1.0968 1.0968 1.0967 1.0966 1.0931 1.0963 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 4 5 1 1 1 2 2 7 1 1 1 3 3 8 2 2 2 3 3 9 4 4 4 13 13 14 5 5 5 16 16 17 6 6 6 19 19 20 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 6 6 2 7 10 7 10 10 3 8 11 8 11 11 3 9 12 9 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 99.4149 101.3636 101.3608 111.9395 108.4526 109.7502 108.3634 110.3508 107.8681 111.9385 108.4362 109.7631 108.3553 110.356 107.8752 113.1428 113.1141 104.8471 113.1086 104.851 106.838 110.9254 110.937 112.5515 106.6108 107.7874 107.7726 112.5594 110.9395 110.9255 107.7721 107.7802 106.6072 113.5186 110.6433 110.6423 107.4769 107.4778 106.785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 5 5 5 4 4 4 6 6 6 4 4 4 6 6 6 5 5 5 1 1 1 2 2 2 10 10 10 1 1 1 3 3 3 11 11 11 2 2 2 3 3 3 12 12 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 4 4 4 5 5 5 4 4 4 6 6 6 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 7 10 3 8 11 1 7 10 3 9 12 1 8 11 2 9 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 -69.3618 171.1362 53.5245 69.3634 -171.1561 -53.5381 67.0854 -173.3602 -55.4597 -63.8569 66.4221 -177.5394 -67.0925 173.3793 55.4721 63.8567 -66.4251 177.5369 -178.2168 -59.9233 60.9245 60.0628 178.3562 -60.7959 -59.4099 58.8836 179.7314 -60.9226 59.9318 178.2224 60.7819 -178.3636 -60.0731 -179.7397 -58.8852 59.4053 -65.1493 55.7785 173.9225 65.147 -173.9253 -55.7813 179.9997 -59.0725 59.0715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 126 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 21 21 21 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= 4095 NPrTT= 18750 LenC2= 3860 LenP2D= 12162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.59D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00401 0.00405 0.00438 0.01055 0.01085 0.01779 0.04395 0.05174 0.05503 0.05510 0.05606 0.05609 0.05631 0.05657 0.05684 0.05701 0.05775 0.06711 0.07100 0.09165 0.09376 0.12695 0.14581 0.14739 0.15996 0.16000 0.16000 0.16000 0.16000 0.16007 0.16091 0.16492 0.17793 0.20030 0.20748 0.20945 0.21460 0.23772 0.24001 0.24274 0.24400 0.24609 0.27170 0.29675 0.29948 0.34035 0.34037 0.34058 0.34062 0.34072 0.34083 0.34102 0.34272 0.34347 0.34404 0.34485 0.36027 RFO step: Lambda=-2.19378354D-07. 1 2 0.00122741 0.00000081 0.00000064 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3.58027 3.58024 3.57627 3.59178 3.57630 3.59176 2.89920 2.08350 2.89920 2.08350 2.90311 2.08526 2.08736 2.08747 2.08639 2.08639 2.08748 2.08736 2.08670 2.08746 2.08746 1.72684 1.76580 1.76579 1.98899 1.89028 1.87498 1.87995 1.88712 1.94362 1.98898 1.89029 1.87499 1.87995 1.88711 1.94362 1.98507 1.97454 1.79094 1.97455 1.79095 1.92852 1.92519 1.92201 1.93681 1.89583 1.89156 1.89145 1.93681 1.92201 1.92519 1.89145 1.89156 1.89583 1.96094 1.92012 1.92012 1.88044 1.88043 1.90022 -1.17574 3.01570 0.91439 1.17575 -3.01569 -0.91437 1.15672 -3.02891 -0.92654 -1.10175 1.18264 -3.02250 -1.15674 3.02888 0.92653 1.10176 -1.18264 3.02250 -3.09889 -1.00655 1.08776 1.02550 3.11783 -1.07104 -1.04091 1.05142 -3.13745 -1.08776 1.00655 3.09889 1.07104 -3.11783 -1.02550 3.13743 -1.05145 1.04089 -1.14483 0.95008 3.04345 1.14480 -3.04347 -0.95010 3.14159 -1.04669 1.04668 -0.00004 -0.00004 -0.00008 -0.00004 -0.00008 -0.00003 -0.00006 0.00003 -0.00006 0.00003 -0.00006 0.00000 0.00002 0.00004 0.00003 0.00003 0.00004 0.00002 0.00001 0.00005 0.00005 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00008 -0.00001 -0.00003 -0.00004 0.00008 0.00002 -0.00002 -0.00004 -0.00003 -0.00001 0.00006 0.00004 0.00004 -0.00004 -0.00004 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00004 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00003 0.00002 0.00006 0.00002 0.00006 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00003 0.00003 0.00005 -0.00005 0.00005 -0.00005 -0.00005 0.00000 0.00000 -0.00005 0.00002 0.00002 0.00001 -0.00005 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00005 -0.00004 -0.00007 0.00005 0.00004 0.00007 -0.00003 -0.00006 -0.00003 0.00012 0.00026 0.00019 0.00003 0.00005 0.00003 -0.00012 -0.00026 -0.00019 -0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00007 -0.00008 -0.00005 0.00007 0.00005 0.00008 0.00000 -0.00002 0.00002 -0.00033 -0.00032 -0.00040 -0.00023 -0.00041 -0.00023 -0.00027 0.00008 -0.00027 0.00008 -0.00038 0.00001 0.00003 0.00011 0.00009 0.00009 0.00011 0.00003 0.00004 0.00012 0.00012 -0.00054 0.00019 0.00019 -0.00005 0.00010 -0.00013 0.00003 0.00015 -0.00009 -0.00005 0.00009 -0.00013 0.00003 0.00015 -0.00009 0.00012 0.00023 -0.00026 0.00022 -0.00027 -0.00016 -0.00011 0.00016 0.00064 -0.00025 -0.00021 -0.00025 0.00064 0.00016 -0.00011 -0.00025 -0.00021 -0.00025 0.00047 0.00023 0.00023 -0.00024 -0.00024 -0.00049 -0.00076 -0.00083 -0.00070 0.00076 0.00083 0.00070 0.00019 0.00030 0.00028 0.00091 0.00156 0.00131 -0.00019 -0.00030 -0.00029 -0.00090 -0.00156 -0.00131 0.00048 0.00020 0.00041 0.00047 0.00019 0.00039 0.00033 0.00005 0.00025 -0.00040 -0.00020 -0.00048 -0.00039 -0.00019 -0.00047 -0.00024 -0.00004 -0.00032 -0.00030 -0.00014 -0.00046 0.00030 0.00046 0.00014 0.00000 0.00016 -0.00016 -0.00031 -0.00030 -0.00038 -0.00017 -0.00039 -0.00017 -0.00027 0.00006 -0.00027 0.00006 -0.00037 -0.00001 0.00003 0.00010 0.00007 0.00007 0.00010 0.00003 0.00002 0.00011 0.00011 -0.00053 0.00023 0.00023 -0.00007 0.00008 -0.00011 0.00003 0.00013 -0.00007 -0.00007 0.00008 -0.00012 0.00003 0.00013 -0.00007 0.00016 0.00027 -0.00031 0.00027 -0.00032 -0.00021 -0.00011 0.00016 0.00059 -0.00022 -0.00020 -0.00023 0.00059 0.00016 -0.00011 -0.00023 -0.00020 -0.00023 0.00043 0.00023 0.00023 -0.00024 -0.00023 -0.00046 -0.00081 -0.00087 -0.00077 0.00082 0.00087 0.00077 0.00016 0.00024 0.00025 0.00103 0.00182 0.00151 -0.00016 -0.00024 -0.00026 -0.00103 -0.00182 -0.00150 0.00045 0.00020 0.00039 0.00046 0.00021 0.00040 0.00032 0.00007 0.00026 -0.00038 -0.00019 -0.00045 -0.00040 -0.00021 -0.00046 -0.00025 -0.00006 -0.00032 -0.00036 -0.00022 -0.00051 0.00037 0.00051 0.00022 0.00000 0.00014 -0.00015 3.57996 3.57995 3.57589 3.59161 3.57591 3.59159 2.89893 2.08356 2.89893 2.08356 2.90275 2.08525 2.08738 2.08757 2.08647 2.08647 2.08757 2.08738 2.08672 2.08757 2.08757 1.72631 1.76603 1.76602 1.98892 1.89036 1.87486 1.87998 1.88725 1.94356 1.98892 1.89037 1.87488 1.87998 1.88724 1.94356 1.98522 1.97481 1.79063 1.97482 1.79063 1.92830 1.92508 1.92216 1.93740 1.89561 1.89136 1.89122 1.93740 1.92216 1.92508 1.89122 1.89137 1.89561 1.96137 1.92035 1.92035 1.88020 1.88020 1.89976 -1.17655 3.01483 0.91362 1.17656 -3.01482 -0.91360 1.15688 -3.02866 -0.92629 -1.10073 1.18446 -3.02100 -1.15690 3.02864 0.92627 1.10073 -1.18446 3.02100 -3.09844 -1.00636 1.08814 1.02596 3.11804 -1.07064 -1.04059 1.05150 -3.13719 -1.08814 1.00636 3.09844 1.07065 -3.11804 -1.02596 3.13718 -1.05151 1.04057 -1.14519 0.94986 3.04294 1.14517 -3.04296 -0.94988 3.14159 -1.04654 1.04654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000028 0.004804 0.001227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.589450e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 4 5 4 6 5 6 7 10 8 11 9 12 13 14 15 16 17 18 19 20 21 1.8946 1.8946 1.8925 1.9007 1.8925 1.9007 1.5342 1.1025 1.5342 1.1025 1.5363 1.1035 1.1046 1.1046 1.1041 1.1041 1.1046 1.1046 1.1042 1.1046 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 4 5 1 1 1 2 2 7 1 1 1 3 3 8 2 2 2 3 3 9 4 4 4 13 13 14 5 5 5 16 16 17 6 6 6 19 19 20 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 6 6 2 7 10 7 10 10 3 8 11 8 11 11 3 9 12 9 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 98.9409 101.1728 101.1723 113.9605 108.305 107.4282 107.7132 108.1243 111.3615 113.9603 108.3056 107.4291 107.7131 108.1232 111.3613 113.736 113.133 102.6134 113.1335 102.6139 110.4958 110.3055 110.1228 110.971 108.6232 108.3785 108.3722 110.9711 110.1228 110.3054 108.3721 108.3786 108.6232 112.3534 110.0149 110.0148 107.7411 107.7409 108.8747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 5 5 5 4 4 4 6 6 6 4 4 4 6 6 6 5 5 5 1 1 1 2 2 2 10 10 10 1 1 1 3 3 3 11 11 11 2 2 2 3 3 3 12 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 4 4 4 5 5 5 4 4 4 6 6 6 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 7 10 3 8 11 1 7 10 3 9 12 1 8 11 2 9 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 -67.3649 172.7868 52.3907 67.3653 -172.7863 -52.3895 66.2751 -173.5436 -53.087 -63.1258 67.7604 -173.1768 -66.2762 173.5419 53.0862 63.1259 -67.7601 173.1765 -177.5532 -57.6712 62.324 58.7567 178.6387 -61.3661 -59.6399 60.242 -179.7627 -62.3239 57.6712 177.5531 61.3663 -178.6386 -58.7567 179.7614 -60.2435 59.6385 -65.5939 54.4356 174.3769 65.5924 -174.3781 -54.4368 179.9997 -59.9708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.25919999999996 AuxInfo=1/0/N:7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)/rA:21SSSCCCCCCHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s5;s6;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.020585 0.000000 3.020565 3.046300 0.000000 1.821103 1.823678 3.433480 0.000000 1.820969 3.433445 1.823810 2.778000 0.000000 3.449961 1.825110 1.825021 2.822846 2.822821 0.000000 2.722037 2.722706 4.874655 1.527228 4.152253 4.189768 0.000000 2.721734 4.874576 2.722769 4.152274 1.527344 4.189784 5.366700 0.000000 4.163023 2.800147 2.799983 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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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74104 1.22735 0.97755 1.00849 1.06926 0.85840 1.78933 1.79766 1.80976 0.21234 0.21145 0.20910 0.58293 0.68582 0.84660 0.27017 0.53514 0.83164 0.74104 1.22736 0.97747 1.00849 1.07048 0.84374 1.79726 1.79517 1.80436 0.21140 0.21141 0.21011 0.68184 0.65833 0.77558 0.51489 0.42764 0.70527 0.74104 1.22736 0.97747 1.00849 1.07049 0.84374 1.79726 1.79517 1.80436 0.21140 0.21141 0.21011 0.68180 0.65835 0.77556 0.51479 0.42774 0.70530 1.17431 0.81410 0.70326 0.83618 0.87176 0.84103 0.92046 0.12320 0.14056 0.29659 1.17431 0.81410 0.70327 0.83618 0.87176 0.84099 0.92046 0.12314 0.14055 0.29670 1.17433 0.81408 0.70210 0.86019 0.81127 0.89796 0.91983 0.13330 0.26921 0.20409 1.17421 0.81432 0.72334 0.68080 0.86666 0.91317 0.94448 0.12822 0.18777 0.22163 1.17421 0.81432 0.72333 0.68088 0.86661 0.91312 0.94444 0.12825 0.18781 0.22164 1.17422 0.81435 0.72550 0.63903 0.94073 0.91715 0.86075 0.23746 0.20440 0.09065 0.51298 0.17042 0.51299 0.17037 0.51119 0.15452 0.51026 0.25120 0.50992 0.25177 0.50939 0.24156 0.50937 0.24155 0.50988 0.25183 0.51023 0.25124 0.51632 0.25997 0.51103 0.24529 0.51108 0.24519 0.0001 -0.5252 -2.7567 2.8062 -75.8491 -76.0149 -79.9220 -0.0001 -0.0005 -0.2404 1.4129 1.2471 -2.6600 -0.0001 -0.0005 -0.2404 -0.0004 -19.3965 -31.3237 0.0041 20.6931 -14.7715 0.0010 -1.1161 -5.7341 -0.0009 -1232.7886 -983.7368 -305.8755 -0.0090 -0.0093 -0.0026 1.7125 0.0007 10.0646 -371.1808 -261.4952 -210.8004 11.5477 0.0026 0.0006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.25919999999996 AuxInfo=1/0/N:7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)/rA:21SSSCCCCCCHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s5;s6;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.175400 0.000000 3.175398 3.183314 0.000000 1.894597 1.892481 3.570662 0.000000 1.894584 3.570655 1.892495 2.880046 0.000000 3.613676 1.900688 1.900677 2.930541 2.930534 0.000000 2.787307 2.775246 5.018004 1.534193 4.262270 4.297452 0.000000 2.787305 5.018005 2.775254 4.262277 1.534192 4.297440 5.490617 0.000000 4.326550 2.875243 2.875242 3.420480 3.420472 1.536262 4.773887 4.773866 0.000000 2.460968 2.468852 3.769007 1.102539 2.924560 3.001244 2.191256 4.334739 2.961879 0.000000 2.460969 3.768981 2.468850 2.924559 1.102539 3.001214 4.334742 2.191254 2.961846 2.547688 0.000000 4.536407 2.397137 2.397136 3.855993 3.855996 1.103472 5.089054 5.089056 2.182860 4.027062 4.027039 0.000000 3.787463 2.932982 5.617371 2.179453 5.051316 4.545863 1.104581 6.388170 4.841914 2.535843 4.979951 5.243519 0.000000 2.934666 3.776851 5.613642 2.177172 4.510561 5.099563 1.104644 5.565102 5.423163 2.536922 4.498924 5.988648 1.794336 0.000000 2.991346 2.967691 5.226620 2.187503 4.640266 4.652582 1.104071 5.757252 5.414836 3.109263 4.947914 5.303840 1.791115 1.791096 0.000000 2.991350 5.226638 2.967700 4.640284 2.187504 4.652582 5.757259 1.104071 5.414826 4.947921 3.109262 5.303853 6.718216 5.891933 5.814832 0.000000 2.934668 5.613643 3.776862 4.510570 2.177172 5.099554 5.565105 1.104644 5.423143 4.498916 2.536929 5.988650 6.502867 5.418360 5.891933 1.791095 0.000000 3.787456 5.617361 2.932986 5.051314 2.179451 4.545838 6.388164 1.104581 4.841876 4.979941 2.535829 5.243511 7.210224 6.502859 6.718203 1.791116 1.794337 0.000000 3.883749 3.150989 3.150978 3.037377 3.037354 2.206755 4.382931 4.382888 1.104233 2.301614 2.301567 3.116126 4.518785 4.838289 5.172888 5.172858 4.838249 4.518721 0.000000 5.049497 3.017160 3.850240 3.783871 4.415165 2.177609 4.908231 5.827377 1.104638 3.303003 3.935523 2.522924 4.724735 5.626277 5.577003 6.446187 6.433715 5.939782 1.784076 0.000000 5.049511 3.850243 3.017174 4.415183 3.783886 2.177608 5.827403 4.908229 1.104638 3.935566 3.302995 2.522922 5.939823 6.433744 6.446200 5.577007 5.626276 4.724715 1.784074 1.797202 0.000000 1.1612241 0.9628530 0.6152064 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 18750 LenC2= 3846 LenP2D= 11983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.20D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1429.23285449408 -1429.29485547676 -0.062000982680 -1429.42281986970 -0.127964392942 -1429.42678579330 -0.003965923595 -1429.43373194060 -0.006946147299 -1429.43377188685 -0.000039946257 -1429.43377540165 -0.000003514795 -1429.43379369451 -0.000018292861 -1429.43379403940 -0.000000344886 -1429.43379397414 0.000000065261 -1429.43379410367 -0.000000129535 -1429.43379410457 -0.000000000899 -1429.43379410473 -0.000000000163 -1429.43379410473 0.000000000002 -1429.43379410473 -0.000000000001 -1429.43379410 15 1.425672501961e+03 -4.939293615016e+03 1.306745592586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 2818572288 MDV= 2772496197 LenX= 2772496197 LenY= 2772476712 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.56474757e-05 -2.06621676e-01 -1.08455691e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000043780 0.038035683 0.004253332 0.031684359 -0.012757080 0.018883515 -0.031701340 -0.012715048 0.018859842 0.014806151 0.005868054 -0.010052552 -0.014894492 0.005882957 -0.009969102 0.000018426 -0.016653814 -0.011073036 0.005628654 0.002024211 -0.000044779 -0.005660624 0.002008569 -0.000105366 0.000069477 -0.005589501 -0.005520966 -0.003814976 -0.003317018 -0.005440374 0.003811678 -0.003321790 -0.005458923 0.000000242 -0.001356351 0.006770661 0.003429235 -0.005167200 -0.000571935 -0.002997174 0.004649048 -0.002971221 -0.000869047 0.000600346 0.005207957 0.000893389 0.000589696 0.005192379 0.003001024 0.004598413 -0.002934975 -0.003388300 -0.005143879 -0.000564199 0.000000462 0.005517530 -0.004291818 0.006052924 -0.001853290 -0.000078117 -0.006113847 -0.001899536 -0.000090324 0.038035683 0.009963585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1429.44722937742 -1429.44724017833 -0.000010800915 -1429.44723975131 0.000000427018 -1429.44724066667 -0.000000915361 -1429.44724069125 -0.000000024577 -1429.44724069295 -0.000000001695 -1429.44724069301 -0.000000000068 -1429.44724069304 -0.000000000025 -1429.44724069305 -0.000000000007 -1429.44724069 9 1.424897718498e+03 -4.892857495489e+03 1.284073071223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 2818572288 MDV= 2772496197 LenX= 2772496197 LenY= 2772476712 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= 9591 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.081120 -88.081118 -88.080070 -9.965142 -9.963187 -9.963179 -9.905164 -9.903490 -9.903486 -7.682077 -7.682046 -7.681120 -5.705123 -5.705122 -5.704053 -5.701200 -5.701199 -5.700330 -5.690909 -5.690906 -5.690043 -0.777802 -0.729696 -0.727412 -0.637112 -0.635602 -0.635054 -0.554468 -0.537621 -0.492492 -0.425201 -0.421863 -0.416532 -0.394866 -0.373509 -0.370645 -0.360854 -0.355585 -0.344722 -0.326120 -0.317523 -0.309854 -0.305793 -0.277704 -0.268876 -0.207269 -0.190491 -0.189142 -0.025131 -0.023578 0.018999 0.019851 0.030260 0.036600 0.067493 0.096917 0.112401 0.113296 0.124730 0.131759 0.151610 0.161968 0.164709 0.171893 0.177748 0.183156 0.187081 0.195047 0.198370 0.246769 0.255716 0.267817 0.274918 0.285142 0.286218 0.293443 0.316899 0.337848 0.343989 0.354404 0.361392 0.385188 0.405979 0.410983 0.430948 0.492275 0.498365 0.530734 0.543912 0.555196 0.557022 0.611053 0.641773 0.642883 0.694081 0.702486 0.778145 0.823542 0.845411 0.880125 0.895761 0.900838 0.916719 1.002498 1.009872 1.027781 1.069589 1.072007 1.076879 1.080018 1.088381 1.098185 1.178591 1.199014 1.225025 1.248121 1.268668 5.125782 5.148458 5.155001 5.156125 5.158514 5.164808 5.251715 5.262639 5.283853 7.240302 7.472276 7.477105 22.457917 22.515764 22.529231 22.612758 22.621080 22.627827 191.454518 191.715891 191.721017 121.096068 121.096336 121.096181 15.959501 15.958640 15.959581 15.957124 15.956485 15.956895 18.392759 18.392718 18.392576 17.453120 17.453131 17.453079 17.459804 17.459753 17.459377 17.473318 17.473413 17.473189 1.626893 1.586451 1.595461 1.967415 1.613842 2.034467 1.574519 1.640587 1.631629 1.061282 1.055581 1.213078 1.311381 1.138444 1.104513 1.342454 1.153256 1.249748 1.445378 1.419292 1.445223 1.370239 1.837014 1.846903 1.789761 2.006666 2.014334 2.017113 2.095773 2.315033 2.048375 2.014564 1.887698 1.288514 1.253823 1.138946 1.131170 1.141439 1.269300 1.119706 1.016137 0.913526 1.027621 1.078844 1.289573 1.196587 1.320507 1.324363 1.255128 1.425485 1.529588 1.407192 1.536400 1.444874 1.524437 1.539363 1.759951 1.674477 1.553177 1.627832 2.615397 2.615821 1.477969 2.531191 2.109442 2.469821 2.217804 2.715619 2.620324 2.636469 2.565577 2.698353 2.676081 2.399451 2.320079 2.700886 2.605912 2.956783 3.265987 3.152977 3.154547 3.255680 2.859236 3.076063 3.190874 2.710048 2.649183 2.596248 2.573267 2.624873 2.618050 2.634028 2.732553 2.832723 2.748278 2.691427 13.852547 13.866705 13.847185 13.842074 13.896556 13.911802 13.892858 13.882758 13.885470 29.638729 29.725383 29.727422 57.408176 57.406223 57.407459 57.380410 57.380961 57.382173 494.970567 495.258607 495.263543 1.424897718498D+03 PT383.700S 2017-04-22T14:56:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S S C C C C C C H H H H H H H H H H H H 0.335976 0.338172 0.338155 -0.721458 -0.721471 -0.786367 -0.654595 -0.654608 -0.604243 0.316603 0.316636 0.334284 0.238548 0.238311 0.249048 0.249073 0.238291 0.238528 0.223707 0.243680 0.243729 0.00000 -9.96318 -9.90516 -9.90349 -9.90349 -7.68208 -7.68205 -7.68112 -5.70512 -5.70512 -5.70405 -5.70120 -5.70120 -5.70033 -5.69091 -5.69091 -5.69004 -0.77780 -0.72970 -0.72741 -0.63711 -0.63560 -0.63505 -0.55447 -0.53762 -0.49249 -0.42520 -0.42186 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0.20542 -0.07191 0.09035 0.05524 -0.05031 -0.02939 -0.02129 -0.10119 -0.00277 -0.01120 0.08221 -0.01326 -0.05925 -0.12475 0.04658 -0.04183 -0.10012 -0.00047 -0.12175 -0.01857 -0.01037 -0.01171 -0.02453 0.00974 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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0.97822 1.00829 1.07545 0.85832 1.79595 1.79406 1.80448 0.21188 0.21188 0.21037 0.66063 0.63953 0.77262 0.53942 0.46300 0.74891 0.74107 1.22731 0.97822 1.00829 1.07545 0.85832 1.79595 1.79406 1.80448 0.21188 0.21188 0.21037 0.66062 0.63955 0.77260 0.53940 0.46304 0.74889 1.17448 0.81409 0.70669 0.83900 0.84811 0.81013 0.89698 0.12102 0.14612 0.26940 1.17448 0.81409 0.70669 0.83900 0.84813 0.81012 0.89698 0.12101 0.14613 0.26940 1.17451 0.81408 0.70593 0.86019 0.76827 0.86874 0.90933 0.15110 0.24462 0.18752 1.17423 0.81434 0.72315 0.69227 0.86190 0.90926 0.94052 0.12632 0.18692 0.21764 1.17423 0.81434 0.72315 0.69227 0.86189 0.90927 0.94052 0.12631 0.18693 0.21764 1.17426 0.81437 0.72626 0.64968 0.93649 0.91138 0.85361 0.23262 0.20014 0.09099 0.51004 0.18887 0.51004 0.18887 0.50851 0.18016 0.50669 0.25763 0.50645 0.25833 0.50625 0.24634 0.50625 0.24634 0.50645 0.25833 0.50669 0.25763 0.51144 0.26993 0.50721 0.25285 0.50721 0.25285 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S S C C C C C C H H H H H H H H H H H H 0.253355 0.258623 0.258623 -0.626037 -0.626036 -0.684271 -0.646553 -0.646553 -0.589807 0.301090 0.301089 0.311326 0.235683 0.235221 0.247418 0.247417 0.235221 0.235684 0.218629 0.239939 0.239939 0.00000 -1.81448565e-05 -2.13930956e-01 -1.07789645e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.5438 -2.7397 2.7932 -75.5533 -75.9829 -80.1156 0.0000 -0.0001 -0.1556 1.6640 1.2344 -2.8984 0.0000 -0.0001 -0.1556 -0.0056 -20.7216 -29.9864 0.0024 20.1942 -13.7376 -0.0005 -2.0241 -5.4115 -0.0011 -1302.2711 -1052.1040 -310.5723 -0.0051 0.0111 -0.0072 3.3917 0.0133 12.1532 -394.4249 -274.3400 -223.2665 12.1432 0.0058 -0.0032 0 -1429.4472407 4.377E-9 5.216E-5 1.2371461,0.9177267,-2.1548728,0.0000315,-0.0000696,-0.1156999 C01 [X(C6H12S3)] -0.0000181 -0.213931 -1.0778964 @ 0.000001623 -0.000021958 -0.000021633 -0.000027632 0.000036974 -0.000044596 0.000026917 0.000039165 -0.000045457 0.000022781 -0.000029541 0.000078866 -0.000025323 -0.000033983 0.000079598 0.000001587 0.000056640 -0.000090342 -0.000148024 -0.000081692 0.000026184 0.000148338 -0.000081074 0.000026285 -0.000000439 0.000096391 0.000201881 -0.000003528 -0.000000241 -0.000031535 0.000003968 0.000000279 -0.000031601 -0.000000140 0.000003099 0.000004294 0.000014089 -0.000011513 -0.000007736 0.000018144 0.000043288 -0.000017533 0.000052112 0.000035195 0.000008769 -0.000052164 0.000035047 0.000008799 -0.000018246 0.000043059 -0.000017532 -0.000014308 -0.000011530 -0.000007643 0.000000095 -0.000026857 -0.000042306 0.000020702 -0.000045352 -0.000038413 -0.000020552 -0.000045395 -0.000038348 168.25919999999996 AuxInfo=1/0/N:7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)/rA:21SSSCCCCCCHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s5;s6;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000017696 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H12S3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.25919999999996 0 1 AuxInfo=1/0/N:7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)/rA:21SSSCCCCCCHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s5;s6;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3273.inp" -scrdir="/scratch/" chk=000017696-Freq.chk nprocshared=8 mem=21GB #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 000017696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 32 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000157 0.000054 0.015815 0.004806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.859496e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 754.4394689652 138 300 138 48 48 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.25919999999996 AuxInfo=1/0/N:7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)/rA:21SSSCCCCCCHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s5;s6;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.175400 0.000000 3.175397 3.183314 0.000000 1.894597 1.892482 3.570662 0.000000 1.894583 3.570656 1.892495 2.880046 0.000000 3.613676 1.900688 1.900677 2.930542 2.930535 0.000000 2.787308 2.775246 5.018004 1.534193 4.262270 4.297453 0.000000 2.787305 5.018005 2.775254 4.262277 1.534192 4.297441 5.490617 0.000000 4.326549 2.875243 2.875242 3.420480 3.420472 1.536262 4.773887 4.773866 0.000000 2.460968 2.468853 3.769006 1.102538 2.924560 3.001244 2.191256 4.334739 2.961879 0.000000 2.460968 3.768982 2.468850 2.924559 1.102539 3.001214 4.334742 2.191253 2.961846 2.547688 0.000000 4.536406 2.397137 2.397136 3.855993 3.855996 1.103471 5.089054 5.089056 2.182859 4.027062 4.027039 0.000000 3.787462 2.932982 5.617370 2.179452 5.051316 4.545863 1.104581 6.388169 4.841914 2.535842 4.979951 5.243519 0.000000 2.934666 3.776851 5.613642 2.177172 4.510561 5.099564 1.104644 5.565101 5.423163 2.536922 4.498924 5.988648 1.794336 0.000000 2.991347 2.967691 5.226620 2.187504 4.640267 4.652582 1.104071 5.757252 5.414835 3.109263 4.947914 5.303840 1.791115 1.791097 0.000000 2.991350 5.226638 2.967700 4.640284 2.187504 4.652582 5.757259 1.104072 5.414825 4.947921 3.109262 5.303853 6.718215 5.891933 5.814832 0.000000 2.934669 5.613644 3.776862 4.510571 2.177172 5.099554 5.565106 1.104645 5.423143 4.498916 2.536930 5.988650 6.502867 5.418360 5.891934 1.791095 0.000000 3.787456 5.617361 2.932986 5.051314 2.179450 4.545838 6.388164 1.104581 4.841876 4.979941 2.535829 5.243511 7.210223 6.502859 6.718203 1.791116 1.794337 0.000000 3.883748 3.150989 3.150977 3.037377 3.037354 2.206755 4.382931 4.382887 1.104232 2.301615 2.301567 3.116125 4.518786 4.838289 5.172888 5.172857 4.838249 4.518720 0.000000 5.049497 3.017160 3.850240 3.783871 4.415166 2.177609 4.908232 5.827377 1.104638 3.303003 3.935524 2.522924 4.724735 5.626277 5.577003 6.446187 6.433716 5.939782 1.784077 0.000000 5.049510 3.850243 3.017173 4.415183 3.783886 2.177609 5.827404 4.908228 1.104639 3.935567 3.302995 2.522921 5.939823 6.433745 6.446200 5.577006 5.626276 4.724714 1.784074 1.797203 0.000000 C6H12S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.25919999999996 AuxInfo=1/0/N:7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)/rA:21SSSCCCCCCHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s5;s6;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1612242 0.9628530 0.6152064 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= 4095 NPrTT= 18750 LenC2= 3846 LenP2D= 11983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.20D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1429.25442859467 -1429.30726408537 -0.052835490695 -1429.42928552477 -0.122021439405 -1429.43550138765 -0.006215862882 -1429.44738189817 -0.011880510513 -1429.44743970023 -0.000057802069 -1429.44744510243 -0.000005402193 -1429.44744578001 -0.000000677585 -1429.44725229650 0.000193483510 -1429.44725281471 -0.000000518210 -1429.44725272898 0.000000085735 -1429.44725285927 -0.000000130296 -1429.44725286065 -0.000000001378 -1429.44725286077 -0.000000000114 -1429.44725286079 -0.000000000022 -1429.44725286078 0.000000000005 -1429.44725286 16 1.424897658688e+03 -4.892857184722e+03 1.284072804208e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419060. IVT= 77884 IEndB= 77884 NGot= 2818572288 MDV= 2772495969 LenX= 2772495969 LenY= 2772476484 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347474. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.55D-15 1.52D-09 XBig12= 1.95D+02 4.40D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.55D-15 1.52D-09 XBig12= 4.69D+01 1.11D+00. 63 vectors produced by pass 2 Test12= 6.55D-15 1.52D-09 XBig12= 4.45D-01 1.24D-01. 63 vectors produced by pass 3 Test12= 6.55D-15 1.52D-09 XBig12= 3.12D-04 3.13D-03. 39 vectors produced by pass 4 Test12= 6.55D-15 1.52D-09 XBig12= 2.35D-08 1.70D-05. 3 vectors produced by pass 5 Test12= 6.55D-15 1.52D-09 XBig12= 1.71D-12 1.50D-07. 1 vectors produced by pass 6 Test12= 6.55D-15 1.52D-09 XBig12= 4.72D-16 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.99D-15 Solved reduced A of dimension 295 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.324 0.000 126.262 0.000 -3.175 81.918 242.844 0.000 239.593 0.000 -16.820 145.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT542.500S 2017-04-22T16:30:54.000+02:00 -88.08113 -88.08113 -88.08007 -9.96514 -9.96319 -9.96318 -9.90516 -9.90349 -9.90349 -7.68209 -7.68205 -7.68112 -5.70513 -5.70513 -5.70405 -5.70121 -5.70121 -5.70033 -5.69092 -5.69092 -5.69004 -0.77780 -0.72970 -0.72741 -0.63711 -0.63560 -0.63506 -0.55447 -0.53762 -0.49249 -0.42520 -0.42186 -0.41653 -0.39487 -0.37351 -0.37064 -0.36086 -0.35558 -0.34472 -0.32612 -0.31752 -0.30986 -0.30579 -0.27771 -0.26888 -0.20728 -0.19049 -0.18915 -0.02513 -0.02358 0.01899 0.01985 0.03026 0.03660 0.06750 0.09692 0.11240 0.11330 0.12473 0.13176 0.15161 0.16197 0.16471 0.17189 0.17775 0.18316 0.18708 0.19504 0.19837 0.24677 0.25571 0.26782 0.27493 0.28514 0.28621 0.29344 0.31690 0.33784 0.34399 0.35440 0.36137 0.38519 0.40598 0.41098 0.43096 0.49226 0.49835 0.53073 0.54391 0.55519 0.55702 0.61104 0.64177 0.64288 0.69408 0.70250 0.77814 0.82354 0.84542 0.88013 0.89576 0.90084 0.91673 1.00249 1.00987 1.02778 1.06959 1.07201 1.07688 1.08002 1.08838 1.09819 1.17858 1.19902 1.22503 1.24812 1.26867 5.12578 5.14845 5.15499 5.15612 5.15852 5.16481 5.25170 5.26263 5.28386 7.24029 7.47227 7.47710 22.45792 22.51576 22.52923 22.61275 22.62108 22.62783 191.45451 191.71588 191.72101 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S S C C C C C C H H H H H H H H H H H H 0.253370 0.258586 0.258586 -0.626052 -0.626051 -0.684109 -0.646544 -0.646544 -0.589891 0.301091 0.301090 0.311304 0.235684 0.235222 0.247418 0.247417 0.235222 0.235684 0.218627 0.239945 0.239945 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S S S C C C C C C 0.253370 0.258586 0.258586 -0.324960 -0.324961 -0.372804 0.071780 0.071779 0.108626 0.00000 -1.17577997e-06 1.74764657e-01 1.08490894e+00 1.34324140e+02 2.52644752e-05 1.26261737e+02 6.22414788e-05 -3.17533638e+00 8.19176045e+01 -26.7641 -18.5260 -9.5062 -0.0037 -0.0024 -0.0018 81.9307 88.4702 121.8357 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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