Gaussian 09 GINC-KIMIK2034 CBGUSER 000208880 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 100.0776 0 1 AuxInfo=1/0/N:7,6,5,4,8,3,2,1/CRV:5.2,7.1/rA:20NN1CCCCCC2HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17128.inp" -scrdir="/scratch/" chk=000208880.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 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 (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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 3 19 20 8 4 6 8 5 9 10 7 11 12 13 14 15 16 17 18 1.4869 1.015 1.0154 1.1535 1.549 1.5384 1.4937 1.5339 1.1077 1.1108 1.5269 1.109 1.1079 1.0965 1.0995 1.0958 1.0963 1.0963 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 19 1 1 1 4 4 6 3 3 3 5 5 9 4 4 4 7 7 11 3 3 3 13 13 14 5 5 5 16 16 17 1 1 1 3 3 3 3 3 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 19 20 20 4 6 8 6 8 8 5 9 10 9 10 10 7 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 112.3331 112.2804 108.3647 109.6804 108.4959 110.9833 110.6014 109.4783 107.579 114.2443 109.1531 108.1288 109.5485 109.6003 105.8192 111.2024 110.2784 110.256 109.4624 109.417 106.0905 112.2375 110.4339 111.8079 106.8857 107.3904 107.8455 111.7499 111.7607 111.0654 107.4494 107.2424 107.3297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 2 2 8 8 3 3 11 11 -1 -2 180.4783 estimate D2E/DX2|estimate D2E/DX2 179.5768 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 19 19 19 20 20 20 1 1 1 6 6 6 8 8 8 1 1 1 4 4 4 8 8 8 3 3 3 9 9 9 10 10 10 4 4 4 11 11 11 12 12 12 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 6 8 4 6 8 5 9 10 5 9 10 5 9 10 13 14 15 13 14 15 13 14 15 7 11 12 7 11 12 7 11 12 16 17 18 16 17 18 16 17 18 178.6781 -60.4118 57.5827 56.2381 177.1482 -64.8573 -68.3157 168.6673 53.999 172.0553 49.0382 -65.63 53.6832 -69.3338 175.9979 62.6902 -56.4668 -176.5538 -176.9703 63.8728 -56.2143 -57.4473 -176.6043 63.3086 179.5043 -58.8729 57.9543 -57.6932 63.9296 -179.2432 57.9971 179.6199 -63.5529 60.3359 -60.1198 -179.951 -61.7615 177.7828 57.9516 -177.6258 61.9185 -57.9127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 120 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 20 20 20 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= 13084 LenC2= 2567 LenP2D= 9385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.50D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00293 0.00381 0.00404 0.00517 0.02141 0.03510 0.03640 0.04568 0.04869 0.05070 0.05458 0.05520 0.05560 0.05696 0.05893 0.06295 0.07978 0.08291 0.08554 0.08952 0.12088 0.12387 0.15061 0.15812 0.15994 0.16001 0.16003 0.16033 0.16067 0.16223 0.18170 0.19047 0.21605 0.23307 0.27984 0.28142 0.28698 0.29465 0.31072 0.32600 0.32771 0.32813 0.33024 0.33324 0.33741 0.34066 0.34097 0.34136 0.34196 0.34570 0.45152 0.45830 1.18758 RFO step: Lambda=-1.19526726D-07. 1 2 0.00068134 0.00000036 0.00000075 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.79479 1.93824 1.93703 2.25896 2.94752 2.93007 2.84841 2.91970 2.09356 2.09194 2.91886 2.09383 2.09500 2.08837 2.08483 2.08467 2.09007 2.09048 2.08796 1.98590 1.99463 1.95687 1.91461 1.89311 1.94292 1.92160 1.90067 1.89086 2.01332 1.88749 1.85763 1.90487 1.91623 1.87963 1.95122 1.91371 1.92007 1.91033 1.89758 1.86903 1.94065 1.89423 1.93521 1.89680 1.88749 1.90896 1.93608 1.93948 1.94167 1.88082 1.88121 1.88202 3.14666 3.09706 -3.00471 -0.90523 1.17356 0.99972 3.09920 -1.10520 -1.05937 3.08599 1.07054 -3.14145 1.00392 -1.01153 1.07096 -1.06687 -3.08232 1.05124 -1.03421 -3.13133 -3.13682 1.06092 -1.03620 -1.06002 3.13772 1.04060 -3.07745 -0.95554 1.09559 -0.94893 1.17298 -3.05907 1.10758 -3.05370 -1.00257 1.05875 -1.03325 -3.13049 -1.06511 3.12608 1.02884 -3.10128 1.08991 -1.00733 -0.00007 -0.00003 -0.00005 0.00008 0.00003 -0.00003 0.00012 0.00002 -0.00001 0.00001 -0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00006 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00020 -0.00002 -0.00002 -0.00003 0.00003 -0.00002 0.00009 0.00006 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00002 0.00002 0.00015 0.00025 0.00018 0.00005 0.00004 0.00009 0.00003 -0.00012 -0.00009 -0.00008 0.00003 0.00006 0.00013 -0.00008 -0.00006 0.00010 0.00003 -0.00016 -0.00007 0.00004 0.00006 0.00008 0.00004 -0.00001 -0.00001 -0.00002 -0.00007 -0.00003 0.00003 0.00004 0.00001 -0.00001 -0.00005 0.00001 -0.00005 0.00058 0.00067 0.00063 -0.00006 0.00003 -0.00001 0.00010 -0.00004 -0.00001 0.00000 -0.00013 -0.00011 0.00016 0.00003 0.00005 0.00046 0.00040 0.00048 0.00056 0.00051 0.00058 0.00038 0.00033 0.00040 0.00030 0.00030 0.00029 0.00038 0.00038 0.00037 0.00034 0.00034 0.00033 0.00040 0.00038 0.00039 0.00034 0.00033 0.00034 0.00029 0.00027 0.00028 -0.00028 -0.00007 -0.00011 0.00007 0.00008 -0.00012 0.00040 0.00007 -0.00003 0.00006 -0.00023 -0.00007 0.00006 -0.00004 0.00005 0.00005 0.00000 0.00000 0.00003 0.00030 0.00014 -0.00008 0.00031 0.00005 0.00014 -0.00002 -0.00005 -0.00044 0.00030 -0.00007 0.00008 -0.00006 -0.00010 -0.00018 0.00007 -0.00010 0.00020 0.00000 -0.00005 -0.00014 0.00006 0.00014 0.00010 -0.00009 -0.00007 -0.00016 0.00000 0.00015 -0.00001 -0.00005 -0.00003 -0.00007 -0.00009 -0.00028 -0.00053 -0.00033 -0.00076 -0.00082 -0.00063 -0.00106 0.00041 0.00033 0.00053 0.00016 0.00008 0.00028 0.00074 0.00067 0.00086 -0.00144 -0.00146 -0.00141 -0.00104 -0.00106 -0.00101 -0.00138 -0.00140 -0.00135 0.00008 0.00006 -0.00004 0.00015 0.00014 0.00003 -0.00016 -0.00017 -0.00028 0.00058 0.00054 0.00054 0.00065 0.00062 0.00061 0.00084 0.00080 0.00080 -0.00048 -0.00009 -0.00013 0.00004 0.00011 -0.00014 0.00050 0.00013 -0.00003 0.00005 -0.00019 -0.00006 0.00004 -0.00001 0.00008 0.00006 0.00000 0.00002 0.00005 0.00045 0.00038 0.00009 0.00036 0.00009 0.00023 0.00001 -0.00017 -0.00053 0.00022 -0.00004 0.00014 0.00007 -0.00018 -0.00024 0.00017 -0.00007 0.00003 -0.00007 0.00000 -0.00008 0.00014 0.00018 0.00009 -0.00010 -0.00009 -0.00023 -0.00002 0.00018 0.00003 -0.00004 -0.00004 -0.00012 -0.00008 -0.00033 0.00005 0.00034 -0.00013 -0.00089 -0.00060 -0.00106 0.00050 0.00030 0.00052 0.00016 -0.00005 0.00017 0.00090 0.00069 0.00091 -0.00098 -0.00105 -0.00094 -0.00048 -0.00055 -0.00044 -0.00100 -0.00107 -0.00095 0.00038 0.00036 0.00024 0.00053 0.00052 0.00040 0.00018 0.00016 0.00005 0.00097 0.00092 0.00093 0.00100 0.00094 0.00095 0.00113 0.00108 0.00108 2.79431 1.93815 1.93690 2.25900 2.94763 2.92993 2.84890 2.91983 2.09353 2.09199 2.91867 2.09377 2.09504 2.08835 2.08491 2.08474 2.09007 2.09051 2.08801 1.98634 1.99501 1.95697 1.91497 1.89320 1.94314 1.92161 1.90051 1.89032 2.01354 1.88745 1.85777 1.90493 1.91605 1.87939 1.95140 1.91364 1.92010 1.91026 1.89758 1.86896 1.94079 1.89441 1.93531 1.89670 1.88740 1.90874 1.93606 1.93966 1.94169 1.88078 1.88118 1.88190 3.14658 3.09672 -3.00466 -0.90489 1.17344 0.99883 3.09860 -1.10626 -1.05887 3.08629 1.07106 -3.14128 1.00387 -1.01136 1.07186 -1.06617 -3.08140 1.05026 -1.03526 -3.13227 -3.13730 1.06037 -1.03663 -1.06102 3.13665 1.03965 -3.07707 -0.95518 1.09584 -0.94839 1.17350 -3.05867 1.10776 -3.05353 -1.00252 1.05972 -1.03232 -3.12956 -1.06412 3.12702 1.02978 -3.10015 1.09099 -1.00625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000024 0.002963 0.000681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.933575e-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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 3 19 20 8 4 6 8 5 9 10 7 11 12 13 14 15 16 17 18 1.4789 1.0257 1.025 1.1954 1.5598 1.5505 1.5073 1.545 1.1079 1.107 1.5446 1.108 1.1086 1.1051 1.1032 1.1032 1.106 1.1062 1.1049 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 3 3 19 1 1 1 4 4 6 3 3 3 5 5 9 4 4 4 7 7 11 3 3 3 13 13 14 5 5 5 16 16 17 1 1 1 3 3 3 3 3 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 19 20 20 4 6 8 6 8 8 5 9 10 9 10 10 7 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 113.7835 114.2838 112.1206 109.6991 108.4674 111.3209 110.0994 108.9006 108.3381 115.3547 108.1451 106.4344 109.1408 109.792 107.6948 111.7969 109.6474 110.0118 109.4537 108.7233 107.0877 111.1913 108.5312 110.8796 108.6787 108.1454 109.3756 110.9293 111.1238 111.2494 107.7632 107.7857 107.8317 -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 = 0.0|-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 A34 2 8 3 11 -1 180.2901 -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 19 19 19 20 20 20 1 1 1 6 6 6 8 8 8 1 1 1 4 4 4 8 8 8 3 3 3 9 9 9 10 10 10 4 4 4 11 11 11 12 12 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 4 6 8 4 6 8 5 9 10 5 9 10 5 9 10 13 14 15 13 14 15 13 14 15 7 11 12 7 11 12 7 11 12 16 17 18 16 17 18 16 17 -172.1571 -51.8657 67.2401 57.2797 177.5711 -63.3232 -60.6974 176.8143 61.3375 -179.9916 57.5202 -57.9566 61.3613 -61.127 -176.6037 60.2315 -59.2556 -179.4118 -179.7264 60.7865 -59.3697 -60.7347 179.7781 59.622 -176.3248 -54.7482 62.7729 -54.3695 67.2071 -175.2718 63.4595 -174.9639 -57.4429 60.6618 -59.2006 -179.3638 -61.0264 179.1112 58.948 -177.6901 62.4474 -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 0 100.0776 AuxInfo=1/0/N:7,6,5,4,8,3,2,1/CRV:5.2,7.1/rA:20NN1CCCCCC2HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.465618 0.000000 1.486858 2.647161 0.000000 2.482197 3.489558 1.548970 0.000000 3.106293 3.670336 2.589060 1.533853 0.000000 2.455351 3.438827 1.538412 2.538302 3.926589 0.000000 4.469512 5.023538 3.930907 2.525495 1.526884 5.058795 0.000000 2.456135 1.153475 1.493726 2.484664 2.961758 2.446629 4.382091 0.000000 3.427987 3.653369 2.179975 1.107731 2.171825 2.685844 2.750132 2.801508 0.000000 2.659806 4.510728 2.168838 1.110779 2.174769 2.804852 2.754579 3.433414 1.769673 0.000000 3.524314 2.999139 2.842902 2.182105 1.108967 4.208563 2.165534 2.616479 2.540903 3.098695 0.000000 2.783718 4.002179 2.835048 2.181016 1.107899 4.286345 2.164151 3.286406 3.094363 2.539843 1.771522 0.000000 2.754295 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-0.04210 0.02661 -0.18524 0.31874 -1.07068 0.02147 -0.28816 0.56185 -0.29531 -0.49678 -0.36681 0.05861 0.24641 0.08809 0.01764 0.00938 -0.00394 0.00432 0.00617 -0.00026 -0.00082 -0.00115 0.00001 0.00024 0.00108 0.00101 0.00042 -0.00043 0.00044 0.00318 -0.00435 -0.00132 -0.00226 -0.00440 0.01625 -0.00606 -0.02452 -0.00076 0.00282 0.03094 0.02006 -0.03451 0.13377 -0.01124 -0.02495 0.01281 -0.00765 -0.10319 -0.01073 -0.01131 0.04689 0.11203 -0.00227 0.01125 0.05977 -0.07197 -0.35299 -0.37675 0.10942 0.27268 0.01306 -0.16905 1.08394 0.49930 0.34016 0.28091 0.33208 0.14763 -0.86469 -0.58109 -1.03299 0.10335 -0.64669 -0.59395 -0.76996 0.14795 -0.27621 -0.53474 -1.05358 -0.60628 -0.12140 0.14441 0.22870 -0.23420 -0.68679 0.40951 -0.31311 0.31464 0.26887 -0.94266 -0.42594 -0.37763 -0.53823 0.06289 -0.52670 -0.17286 0.44860 -0.59677 -0.74881 0.17049 0.76333 -0.72705 -0.19842 0.41764 0.22820 -0.21896 0.23120 -0.60988 2.19968 -0.03290 0.63091 -1.31093 0.44530 0.23764 0.36169 0.01776 -0.03610 0.16525 -0.09237 -0.03794 0.03598 -0.04318 -0.08332 0.07078 -0.01371 0.00499 0.00000 0.00007 -0.00018 -0.00019 -0.00007 -0.00002 -0.00021 0.00003 0.05820 0.08493 -0.07773 -0.05800 0.03068 0.04957 0.00195 0.13073 -0.16602 0.05573 0.07729 -0.13301 -0.01743 -0.02012 -0.01879 -0.05274 0.02090 0.00383 0.03131 -0.00766 -0.01718 -0.03543 0.04959 -0.01184 0.00303 -0.06548 -0.03584 -0.04540 0.02948 -0.01397 0.07871 0.03443 0.00263 -0.03301 -0.04153 -0.04788 -0.05270 0.02520 0.01306 -0.01286 -0.02942 -0.02705 -0.03449 0.01914 0.04370 -0.03761 0.08313 -0.04982 0.01352 0.02092 0.07595 0.02981 0.08942 -0.05786 0.04097 0.09790 -0.11324 -0.10318 -0.02388 -0.05263 0.03664 0.05589 0.15753 0.05630 -0.01535 -0.07653 0.04175 -0.19985 0.14416 -0.30368 -0.03919 0.00442 -1.17149 -0.26321 0.22533 -0.08072 0.01301 -0.09189 -0.02981 -0.02806 0.11869 -0.13490 -0.13589 0.13266 -0.14715 0.10679 0.51280 -0.39697 0.01490 -0.00896 0.00408 0.00170 0.00124 0.00171 -0.01052 0.00147 0.00012 0.00139 0.00040 0.00022 0.00172 -0.00014 -0.00035 0.00037 -0.00034 0.00750 -0.01940 -0.01205 0.01587 0.02348 0.00528 0.08334 -0.10686 0.03252 0.06544 -0.11285 -0.00489 -0.03111 -0.01293 -0.05218 0.01112 0.01195 0.04600 -0.00746 -0.02773 -0.05162 0.02027 -0.10870 -0.08230 -0.85228 -0.24948 -0.54459 0.59230 0.23213 1.26028 0.16897 -0.18188 -0.89535 0.01124 -0.26581 -0.12117 0.11215 -0.40676 0.07693 -0.23074 0.03272 -0.25676 0.31861 0.05880 -0.40909 0.24023 -0.06865 0.01942 0.33929 0.17276 -0.10340 0.14165 0.14446 0.07895 0.05449 -0.34069 -0.51838 -0.41951 -0.07440 -0.15819 0.01679 0.68936 0.02395 0.90353 -0.21684 -1.23663 -0.97869 -0.57438 0.20386 0.39661 0.07809 1.84234 0.09724 -0.08603 0.38650 0.29084 0.39797 -0.13579 -0.14051 -0.49972 0.11709 0.08931 0.39314 -0.12643 0.12241 0.13749 0.60851 -0.03612 -0.01555 -0.00273 0.04947 0.01213 0.04976 -0.05468 -0.00053 0.00000 -0.00001 -0.00020 -0.00023 -0.00016 0.00012 -0.00005 -0.00002 0.05846 0.08527 -0.07008 -0.07324 -0.00621 0.05156 -0.00188 0.05779 0.21775 -0.01304 0.00952 0.12154 0.00966 -0.00954 0.09368 -0.00398 -0.02316 0.00050 0.02068 -0.02320 0.01904 0.03306 0.05145 -0.01481 -0.00131 -0.06190 -0.03096 0.07316 0.03154 0.00087 -0.02005 0.01505 -0.04366 0.05930 0.00916 0.04042 0.05712 0.00191 -0.02634 0.04408 -0.00103 -0.00848 0.04047 -0.04242 -0.01493 0.01396 -0.02675 0.04583 -0.08608 0.09115 0.00128 -0.04601 -0.04902 -0.03338 0.04292 0.02049 -0.05084 -0.11026 0.11731 -0.01760 0.17431 0.03184 0.27475 -0.00989 -0.05226 0.06963 0.08371 -0.13248 -0.12273 0.02552 0.30779 0.86767 0.03779 0.35830 -0.39329 0.15358 -0.54387 0.04083 0.13097 0.07658 0.22253 -0.11984 0.34053 -0.19645 0.10040 -0.07427 0.41110 -0.45914 0.01395 -0.01108 -0.00124 -0.00418 0.00353 -0.00716 -0.00634 0.00102 0.00018 0.00173 0.00049 -0.00005 -0.00033 -0.00055 0.00160 0.00078 -0.00024 0.00380 -0.01279 -0.02526 -0.01057 0.02979 0.00875 0.02629 0.15047 -0.01004 0.02759 0.09008 0.01017 -0.01967 0.09333 -0.00193 -0.06000 0.00661 0.02133 -0.00029 -0.00216 0.04500 0.02333 -0.08241 0.09019 -0.79127 -0.65211 0.92064 0.15937 0.07133 -0.09666 -0.42246 -0.18909 0.68332 -0.13074 0.61790 0.35939 0.44862 -0.05173 0.75962 0.27715 -0.30260 0.14370 -0.11217 -0.29829 0.19754 0.15055 0.55414 -0.39077 0.46142 0.09313 0.23873 -0.17398 -0.34150 -0.05174 0.38833 0.01262 -0.61779 -0.44972 -0.33666 0.22200 -0.34940 0.57323 0.45758 -0.70691 1.93657 -0.04563 -0.13123 -0.37912 -0.21025 -0.79340 -1.27200 0.09272 -0.14098 0.69998 -0.16675 1.19969 0.41082 -0.10256 0.29505 -0.59065 0.03873 -1.12094 -0.12411 0.24629 -0.03201 -0.05626 0.22139 -0.02101 0.01333 -0.04148 -0.05655 -0.03627 0.02313 -0.07395 -0.00177 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 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 19 H 1S 2S 20 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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|19 H 1S|2S|20 H 1S|2S 1.15939 0.83098 0.84113 0.81508 0.98568 1.17425 0.90291 0.17719 0.52204 0.15699 1.16033 0.82967 0.94521 0.71869 0.86483 1.06119 0.82958 0.20277 0.15928 0.21053 1.17442 0.81398 0.73854 0.49806 0.91340 0.81576 0.82422 0.04160 -0.02116 -0.06793 1.17430 0.81416 0.72595 0.63726 0.83734 0.91682 0.90571 0.03402 0.16940 0.16934 1.17426 0.81426 0.72287 0.61454 0.86872 0.90586 0.89512 0.05976 0.16477 0.14887 1.17422 0.81425 0.72707 0.70337 0.90860 0.91108 0.90277 0.19273 0.20249 0.19066 1.17422 0.81434 0.72545 0.68194 0.87686 0.92572 0.91851 0.14107 0.22830 0.21911 1.17465 0.81359 0.78333 0.36172 0.80538 0.94104 0.78562 0.21807 0.13815 0.24617 0.51148 0.29199 0.50812 0.26860 0.51230 0.25300 0.51639 0.29832 0.51329 0.26138 0.50870 0.24595 0.51195 0.26186 0.51415 0.26870 0.51442 0.27042 0.51431 0.26078 0.50799 0.22047 0.50771 0.22527 1.2440 -2.3867 0.2872 2.7067 -49.4742 -60.1409 -46.1803 6.5878 -1.0545 1.9069 2.4576 -8.2091 5.7515 6.5878 -1.0545 1.9069 -18.0619 -2.5277 8.3529 8.5663 -9.8053 5.1093 -9.0853 3.6065 -5.0658 0.3815 -957.7690 -453.2058 -196.6065 -1.7158 -4.9166 -3.1130 9.2560 -7.6318 -10.2397 -242.5311 -189.2691 -113.2304 -4.9659 1.5974 -5.0993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:7,6,5,4,8,3,2,1/CRV:5.2,7.1/rA:20NN1CCCCCC2HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.499928 0.000000 1.478938 2.702057 0.000000 2.485007 3.543690 1.559762 0.000000 3.063178 3.833645 2.623724 1.545037 0.000000 2.458487 3.521627 1.550527 2.549351 3.965018 0.000000 4.497607 5.125668 3.980298 2.558355 1.544596 5.103412 0.000000 2.465826 1.195391 1.507313 2.495594 3.068645 2.479267 4.447182 0.000000 3.427840 3.602121 2.176350 1.107863 2.176463 2.743016 2.750065 2.723728 0.000000 2.696620 4.552875 2.152980 1.107006 2.184235 2.719350 2.832649 3.429177 1.788393 0.000000 3.381895 3.148182 2.839477 2.183120 1.108007 4.268716 2.180234 2.696995 2.557407 3.097499 0.000000 2.772266 4.301471 2.906645 2.188270 1.108627 4.311908 2.171214 3.505750 3.096302 2.507764 1.782866 0.000000 2.728236 3.590658 2.205500 3.522224 4.811352 1.105117 6.071940 2.746703 3.763093 3.738844 4.981582 5.045762 0.000000 2.678976 4.546180 2.169936 2.771990 4.223762 1.103246 5.208764 3.431776 3.084178 2.478445 4.772116 4.445712 1.794259 0.000000 3.426419 3.597429 2.200079 2.796150 4.254666 1.103161 5.201588 2.732097 2.529721 3.076845 4.474446 4.838363 1.788180 1.800461 0.000000 5.089664 5.135699 4.272446 2.826665 2.197622 5.226580 1.106016 4.565295 2.562067 3.223095 2.538337 3.099464 6.228544 5.420162 5.088737 0.000000 4.696841 5.909397 4.305278 2.818150 2.200250 5.244291 1.106236 5.078018 3.086773 2.642871 3.107873 2.539864 6.263248 5.114740 5.393328 1.787058 0.000000 5.159032 5.653873 4.812773 3.523766 2.200827 6.064587 1.104900 5.119628 3.777506 3.835673 2.529215 2.510386 6.976470 6.206611 6.211470 1.786235 1.786936 0.000000 1.025670 3.666896 2.112519 3.408288 4.046608 2.649760 5.509404 2.790959 4.246919 3.610057 4.237537 3.738396 2.485147 2.927767 3.686592 6.068292 5.720480 6.150541 0.000000 1.025032 3.635395 2.117745 2.726320 2.740476 3.391399 4.187106 2.768017 3.749910 3.034397 2.977059 2.175900 3.698525 3.628544 4.267653 4.917161 4.473218 4.655721 1.701315 0.000000 2.6346007 1.3057146 1.1051826 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= 103 103 103 104 104 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 13084 LenC2= 2563 LenP2D= 9358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.53D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -344.618509090221 -344.660484016541 -0.041974926320 -344.789348586743 -0.128864570202 -344.342279967436 0.447068619307 -344.783452996616 -0.441173029180 -344.838310412128 -0.054857415512 -344.838497664670 -0.000187252543 -344.838535448442 -0.000037783772 -344.838542834833 -0.000007386390 -344.838514857098 0.000027977735 -344.838514906287 -0.000000049189 -344.838514886722 0.000000019565 -344.838514928078 -0.000000041356 -344.838514931453 -0.000000003375 -344.838514931494 -0.000000000041 -344.838514931500 -0.000000000005 -344.838514931500 0.000000000000 -344.838514931 17 3.433199173234e+02 -1.544068880829e+03 4.844558699331e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15915705. IVT= 52286 IEndB= 52286 NGot= 939524096 MDV= 924563281 LenX= 924563281 LenY= 924552024 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.89413401e-01 -9.39016813e-01 1.12985804e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003374644 -0.000179103 -0.006237967 -0.033694709 0.088092264 0.000202475 -0.002511925 -0.005102976 0.000516554 0.001682000 -0.003531377 -0.002461379 -0.001953835 0.003629375 0.001989966 -0.002488287 -0.006958082 -0.003290950 0.005260853 0.002019186 0.002149894 0.032963499 -0.082285471 -0.001687876 -0.001289016 0.002281538 0.000367935 -0.003334704 0.001239489 0.001931877 -0.000491428 -0.001256628 -0.000545110 0.001063051 -0.000730765 0.000773870 -0.005301143 0.001805285 0.002951452 0.003871334 -0.001882032 0.002216742 0.001101302 0.003789713 -0.004289181 -0.000881731 0.001578943 -0.006270766 0.001654180 -0.006291939 0.000778007 0.003823967 0.003583958 0.002759964 -0.012817245 -0.003494714 0.001676153 0.009969192 0.003693338 0.006468341 0.088092264 0.017108997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -344.844427275334 -344.844440010161 -0.000012734827 -344.844439388940 0.000000621220 -344.844440094894 -0.000000705953 -344.844440117332 -0.000000022439 -344.844440118926 -0.000000001594 -344.844440119082 -0.000000000156 -344.844440119092 -0.000000000010 -344.844440119092 0.000000000000 -344.844440119 9 3.429599205264e+02 -1.536648971414e+03 4.809979191370e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15915138. IVT= 52286 IEndB= 52286 NGot= 939524096 MDV= 924563281 LenX= 924563281 LenY= 924552024 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= 5460 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 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 -14.008911 -13.996594 -9.986163 -9.938893 -9.908037 -9.903803 -9.901773 -9.888739 -0.846948 -0.819811 -0.725561 -0.691122 -0.626349 -0.575629 -0.536222 -0.479417 -0.464521 -0.416974 -0.409173 -0.374536 -0.359725 -0.353811 -0.348714 -0.340327 -0.312311 -0.302203 -0.301034 -0.293836 -0.285469 -0.279731 -0.205616 -0.012938 -0.008804 0.045004 0.079384 0.092309 0.098551 0.113382 0.115893 0.134618 0.137185 0.141355 0.159919 0.169369 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1.371058 1.161333 1.258353 1.671630 1.482311 1.258781 1.599916 1.256609 1.495119 1.794766 1.806248 1.678781 1.833368 2.559046 1.671335 2.228458 1.881976 1.688102 2.073289 1.944167 1.959906 1.992130 2.075248 1.873850 2.009506 2.171562 2.264464 4.058103 3.157904 3.115204 3.052517 3.170202 3.036141 2.977076 2.687720 2.777238 2.609607 2.669666 2.617830 2.578147 3.019233 2.733380 2.688449 2.747479 3.720095 3.438062 3.083437 57.419862 57.413810 57.404539 57.395499 57.383421 57.374047 80.070801 80.062505 3.429599205264D+02 PT614.900S 2017-11-12T22:44:16.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C H H H H H H H H H H H H -0.565633 0.017915 0.269102 -0.384318 -0.369030 -0.727243 -0.705515 -0.267729 0.196525 0.223282 0.234701 0.185290 0.225336 0.245347 0.226182 0.217155 0.215164 0.224917 0.271541 0.267012 0.00000 -9.90380 -9.90177 -9.88874 -0.84695 -0.81981 -0.72556 -0.69112 -0.62635 -0.57563 -0.53622 -0.47942 -0.46452 -0.41697 -0.40917 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102 103 104 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 -14.00891 -13.99659 -9.98616 -9.93889 -9.90804 -9.90380 -9.90177 -9.88874 -0.84695 -0.81981 -0.72556 -0.69112 -0.62635 -0.57563 -0.53622 -0.47942 -0.46452 -0.41697 -0.40917 -0.37454 -0.35972 -0.35381 -0.34871 -0.34033 -0.31231 -0.30220 -0.30103 -0.29384 -0.28547 -0.27973 -0.20562 -0.01294 -0.00880 0.04500 0.07938 0.09231 0.09855 0.11338 0.11589 0.13462 0.13719 0.14135 0.15992 0.16937 0.18051 0.18377 0.19198 0.20038 0.21984 0.22296 0.22716 0.24911 0.25972 0.27266 0.28305 0.30748 0.32164 0.32715 0.34932 0.35447 0.37530 0.39920 0.40899 0.42148 0.44324 0.47082 0.48609 0.51040 0.52682 0.54666 0.57916 0.62398 0.68689 0.69254 0.72107 0.73781 0.82558 0.86329 0.89145 0.94268 0.95854 0.98838 0.99893 1.03251 1.04805 1.08166 1.08650 1.09377 1.14063 1.17733 1.20730 1.23019 1.24050 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0.08844 -1.49988 1.50526 0.35784 -0.04262 -0.34005 -0.87386 -1.34348 0.41053 -0.13885 0.39529 0.30151 1.06922 -0.46006 0.34780 0.05973 -0.57199 0.16511 0.89684 -0.20446 0.14084 0.03199 -0.18308 0.14236 -0.03059 -0.00265 -0.03106 -0.05769 -0.04070 0.00998 -0.06769 0.01051 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 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 19 H 1S 2S 20 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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|19 H 1S|2S|20 H 1S|2S 1.15932 0.83110 0.83210 0.80601 1.00074 1.16943 0.90197 0.22061 0.51104 0.15992 1.16043 0.82963 0.95182 0.74841 0.85450 1.03342 0.82383 0.21888 0.17213 0.22722 1.17445 0.81399 0.73820 0.50415 0.90743 0.81399 0.81789 0.04368 -0.01321 -0.06621 1.17433 0.81416 0.72677 0.63696 0.83119 0.91925 0.90076 0.02726 0.16864 0.15695 1.17428 0.81427 0.72218 0.62383 0.86080 0.90785 0.89055 0.06764 0.16878 0.15254 1.17425 0.81426 0.72677 0.71096 0.90538 0.89922 0.90277 0.18987 0.18735 0.19374 1.17426 0.81436 0.72438 0.69132 0.87034 0.91998 0.91073 0.14537 0.22613 0.21602 1.17474 0.81364 0.78964 0.38107 0.78863 0.92552 0.76768 0.22193 0.12364 0.25326 0.51115 0.29739 0.51037 0.27112 0.51267 0.25487 0.51532 0.29417 0.50987 0.26993 0.50739 0.25340 0.50873 0.26641 0.51047 0.27500 0.51055 0.27770 0.51084 0.26775 0.50025 0.22158 0.50001 0.21999 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C H H H H H H H H H H H H -0.592232 -0.020268 0.265644 -0.356267 -0.382729 -0.704569 -0.692895 -0.239751 0.191459 0.218504 0.232453 0.190507 0.220202 0.239208 0.224865 0.214535 0.211750 0.221416 0.278170 0.279998 0.00000 4.77204462e-01 -1.07852388e+00 1.99799855e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2129 -2.7413 0.5078 3.0404 -49.8678 -59.7350 -46.5400 7.3283 -1.4486 2.1147 2.1798 -7.6874 5.5076 7.3283 -1.4486 2.1147 -16.1039 -8.5947 11.1873 8.9784 -12.0254 7.2914 -8.6635 2.8618 -1.8298 0.3550 -985.6251 -459.9874 -199.9592 6.7560 -10.0405 5.2930 12.0981 -11.7620 -6.6491 -250.0900 -194.7794 -114.4731 -3.3291 -4.5543 -2.1708 0 -344.8444401 2.275E-9 4.432E-5 1.6206067,-5.7153892,4.0947825,5.4484195,-1.0770087,1.572194 C01 [X(C6H12N2)] 0.4772045 -1.0785239 0.1997999 @ -0.000036909 0.000055387 -0.000064090 -0.000027298 0.000074816 0.000021381 0.000067382 -0.000190144 0.000141326 -0.000037236 0.000049869 -0.000004979 0.000080644 -0.000003299 -0.000056353 -0.000003122 0.000075117 0.000043376 -0.000070219 -0.000005060 0.000024813 -0.000040019 0.000017416 -0.000065961 -0.000000874 -0.000003565 0.000006518 0.000015383 -0.000008128 -0.000015407 -0.000002593 -0.000022733 0.000002817 0.000019759 0.000017403 0.000017593 0.000014964 -0.000011876 -0.000001393 -0.000004834 -0.000014942 -0.000016145 -0.000012637 -0.000004465 -0.000011855 -0.000000310 0.000004379 -0.000001328 0.000008795 0.000011068 -0.000017834 0.000009569 0.000000348 -0.000003954 0.000044239 -0.000002214 0.000020698 -0.000024684 -0.000039378 -0.000019222 100.0776 AuxInfo=1/0/N:7,6,5,4,8,3,2,1/CRV:5.2,7.1/rA:20NN1CCCCCC2HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000208880 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.0776 0 1 AuxInfo=1/0/N:7,6,5,4,8,3,2,1/CRV:5.2,7.1/rA:20NN1CCCCCC2HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17684.inp" -scrdir="/scratch/" chk=000208880-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 000208880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 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 (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| 0.000205 0.000051 0.017109 0.005171 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.095703e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 367.8466815366 104 240 104 31 31 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:7,6,5,4,8,3,2,1/CRV:5.2,7.1/rA:20NN1CCCCCC2HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.499929 0.000000 1.478938 2.702058 0.000000 2.485007 3.543691 1.559762 0.000000 3.063178 3.833645 2.623724 1.545037 0.000000 2.458488 3.521627 1.550526 2.549351 3.965017 0.000000 4.497608 5.125669 3.980298 2.558356 1.544596 5.103412 0.000000 2.465827 1.195392 1.507313 2.495594 3.068645 2.479266 4.447183 0.000000 3.427840 3.602121 2.176350 1.107862 2.176463 2.743015 2.750065 2.723728 0.000000 2.696620 4.552875 2.152980 1.107005 2.184235 2.719350 2.832649 3.429177 1.788392 0.000000 3.381895 3.148183 2.839478 2.183120 1.108007 4.268715 2.180234 2.696996 2.557407 3.097498 0.000000 2.772266 4.301471 2.906645 2.188269 1.108626 4.311907 2.171214 3.505750 3.096301 2.507763 1.782865 0.000000 2.728237 3.590658 2.205500 3.522224 4.811352 1.105117 6.071941 2.746703 3.763093 3.738845 4.981583 5.045762 0.000000 2.678976 4.546180 2.169935 2.771990 4.223761 1.103246 5.208764 3.431775 3.084178 2.478445 4.772115 4.445711 1.794259 0.000000 3.426419 3.597429 2.200079 2.796150 4.254666 1.103161 5.201588 2.732096 2.529721 3.076845 4.474447 4.838362 1.788180 1.800460 0.000000 5.089663 5.135699 4.272446 2.826665 2.197622 5.226579 1.106015 4.565295 2.562066 3.223094 2.538337 3.099463 6.228543 5.420162 5.088736 0.000000 4.696842 5.909398 4.305278 2.818150 2.200250 5.244291 1.106236 5.078019 3.086773 2.642871 3.107873 2.539864 6.263249 5.114740 5.393328 1.787058 0.000000 5.159032 5.653874 4.812774 3.523767 2.200827 6.064587 1.104900 5.119629 3.777506 3.835673 2.529215 2.510387 6.976471 6.206612 6.211470 1.786235 1.786936 0.000000 1.025671 3.666897 2.112520 3.408289 4.046609 2.649760 5.509405 2.790960 4.246920 3.610057 4.237538 3.738396 2.485147 2.927767 3.686592 6.068292 5.720481 6.150542 0.000000 1.025031 3.635396 2.117745 2.726320 2.740476 3.391399 4.187106 2.768018 3.749910 3.034396 2.977059 2.175899 3.698525 3.628543 4.267653 4.917161 4.473218 4.655721 1.701315 0.000000 C6H12N2 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 0 100.0776 AuxInfo=1/0/N:7,6,5,4,8,3,2,1/CRV:5.2,7.1/rA:20NN1CCCCCC2HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s2s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 2.6346006 1.3057144 1.1051825 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= 13084 LenC2= 2563 LenP2D= 9358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.53D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -344.632927398942 -344.663877570322 -0.030950171380 -344.774552170299 -0.110674599976 -344.251294381414 0.523257788885 -344.782208246652 -0.530913865238 -344.844105706815 -0.061897460163 -344.844291045603 -0.000185338788 -344.844374872085 -0.000083826482 -344.844393595112 -0.000018723027 -344.844430055003 -0.000036459891 -344.844430078272 -0.000000023269 -344.844430082875 -0.000000004603 -344.844430131406 -0.000000048530 -344.844430137663 -0.000000006257 -344.844430137709 -0.000000000046 -344.844430137712 -0.000000000003 -344.844430137717 -0.000000000005 -344.844430138 17 3.429599796686e+02 -1.536649057478e+03 4.809979661356e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15915314. IVT= 52462 IEndB= 52462 NGot= 939524096 MDV= 924563105 LenX= 924563105 LenY= 924551848 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= 5460 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15914061. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.59D-15 1.59D-09 XBig12= 1.05D+02 4.28D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.59D-15 1.59D-09 XBig12= 2.28D+01 8.77D-01. 60 vectors produced by pass 2 Test12= 3.59D-15 1.59D-09 XBig12= 4.16D-02 2.85D-02. 60 vectors produced by pass 3 Test12= 3.59D-15 1.59D-09 XBig12= 1.02D-05 4.09D-04. 22 vectors produced by pass 4 Test12= 3.59D-15 1.59D-09 XBig12= 9.87D-10 7.46D-06. 3 vectors produced by pass 5 Test12= 3.59D-15 1.59D-09 XBig12= 5.36D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 265 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.172 -1.934 79.478 0.809 -1.913 66.004 108.759 -11.645 152.054 1.537 -9.444 106.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT431.400S 2017-11-12T22:46:16.000+01:00 -14.00891 -13.99659 -9.98616 -9.93889 -9.90803 -9.90380 -9.90177 -9.88874 -0.84695 -0.81981 -0.72556 -0.69112 -0.62635 -0.57563 -0.53622 -0.47942 -0.46452 -0.41697 -0.40917 -0.37453 -0.35972 -0.35381 -0.34871 -0.34033 -0.31231 -0.30220 -0.30103 -0.29384 -0.28547 -0.27973 -0.20562 -0.01294 -0.00880 0.04500 0.07939 0.09231 0.09855 0.11338 0.11590 0.13462 0.13719 0.14135 0.15992 0.16937 0.18052 0.18377 0.19198 0.20038 0.21984 0.22296 0.22716 0.24911 0.25973 0.27266 0.28306 0.30748 0.32165 0.32716 0.34934 0.35448 0.37531 0.39920 0.40899 0.42148 0.44323 0.47082 0.48609 0.51040 0.52682 0.54664 0.57916 0.62399 0.68698 0.69256 0.72107 0.73782 0.82559 0.86329 0.89146 0.94269 0.95854 0.98838 0.99893 1.03251 1.04805 1.08166 1.08651 1.09377 1.14063 1.17734 1.20731 1.23019 1.24050 1.34640 1.38082 1.41961 22.45037 22.55450 22.59976 22.62431 22.64088 22.66299 31.47365 31.49684 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 N N C C C C C C H H H H H H H H H H H H -0.592249 -0.020293 0.265621 -0.356147 -0.382786 -0.704430 -0.692904 -0.239737 0.191422 0.218466 0.232457 0.190517 0.220177 0.239185 0.224837 0.214536 0.211745 0.221419 0.278168 0.279997 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N C C C C C C -0.034084 -0.020293 0.265621 0.053741 0.040187 -0.020231 -0.045205 -0.239737 0.00000 3.63330007e-01 -1.12112759e+00 2.04435270e-01 8.01724361e+01 -1.93367607e+00 7.94781595e+01 8.08813286e-01 -1.91326521e+00 6.60037135e+01 -17.4839 -5.1836 0.0003 0.0005 0.0006 5.3302 72.9180 91.9115 146.7856 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 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 72.8126 91.8691 146.7803 177.7223 194.0836 219.2539 235.7971 288.6001 330.4203 360.0456 392.6932 411.9847 548.4139 596.5588 650.4408 691.2872 749.9362 849.6871 880.7748 915.5129 967.4583 1005.8006 1051.0619 1064.1871 1102.0904 1172.7314 1195.7776 1256.1289 1268.2257 1302.0381 1306.6300 1355.5417 1384.1336 1390.0910 1444.9916 1464.8686 1471.7582 1473.1891 1478.3983 1484.7206 1638.1205 2153.5697 2971.2325 2976.3963 2987.6396 2991.9264 3019.6480 3054.4763 3074.4991 3078.4434 3090.2852 3108.7063 3453.0434 3580.8117 2.0883 2.6650 3.2798 2.9346 2.5751 1.1572 1.1552 1.2585 2.2658 2.7226 2.8631 3.3088 2.9870 4.2355 2.0041 2.8605 1.1949 1.7046 1.6466 1.7935 1.7209 1.5258 2.5969 1.4782 2.2347 2.3619 2.9924 1.3193 1.6993 1.4630 1.1725 1.5226 1.2032 1.2083 1.0792 1.0551 1.0486 1.0576 1.0422 1.0757 1.0941 12.6784 1.0588 1.0364 1.0576 1.0366 1.0999 1.1032 1.1013 1.0995 1.0996 1.1010 1.0449 1.0978 0.0065 0.0133 0.0416 0.0546 0.0572 0.0328 0.0378 0.0618 0.1457 0.2079 0.2601 0.3309 0.5293 0.8881 0.4996 0.8054 0.3959 0.7251 0.7526 0.8857 0.9490 0.9094 1.6903 0.9863 1.5992 1.9139 2.5210 1.2265 1.6104 1.4613 1.1794 1.6484 1.3581 1.3757 1.3277 1.3340 1.3383 1.3523 1.3421 1.3972 1.7299 34.6445 5.5071 5.4096 5.5622 5.4669 5.9088 6.0641 6.1337 6.1391 6.1870 6.2687 7.3407 8.2937 0.7034 0.7170 3.1833 4.6964 2.8248 2.5449 0.2808 38.7266 17.9528 0.3028 10.4588 3.1300 44.3642 7.5905 153.9298 15.6239 24.0848 0.9938 1.1704 0.8014 7.0055 2.3323 3.5640 2.6230 4.8772 29.4372 21.5579 6.1585 9.6946 6.1964 3.3970 3.8349 14.7329 9.3852 2.8942 8.5545 11.2974 3.5162 11.6909 12.9384 63.6908 6.3442 22.8693 29.0592 33.4189 23.5284 2.6862 9.1765 71.3217 43.5528 27.4293 18.8808 2.1613 2.2825 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.01 -0.02 -0.12 -0.01 0.07 0.01 0.02 -0.01 0.01 0.05 -0.03 0.01 0.13 -0.11 0.03 0.00 -0.01 0.05 -0.17 0.08 -0.04 0.01 0.02 -0.02 -0.03 -0.05 0.04 0.06 0.05 0.12 0.16 -0.38 -0.12 0.38 -0.02 0.03 -0.05 0.01 0.07 0.01 -0.05 -0.01 0.04 -0.01 0.19 -0.50 -0.04 -0.04 -0.21 0.44 0.04 -0.06 -0.02 0.04 -0.04 -0.01 0.02 0.01 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