Gaussian 09 GINC-KIMIK2023 CBGUSER 000243533 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 98.08160000000001 0 1 AuxInfo=1/0/N:8,5,6,7,3,4,2,1/E:(2,3,4)/CRV:1.3,6.3/rA:21NCCC3CCCC3HHHHHHHHHHHHH/rB:s1;s1;s1s3;s2;s2;s2;s4;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28352.inp" -scrdir="/scratch/" chk=000243533.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 000243533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 1 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 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 2 3 4 5 6 7 4 9 10 8 11 12 13 14 15 16 17 18 19 20 21 1.4992 1.5114 1.4308 1.5407 1.5381 1.5391 1.4827 1.0904 1.0943 1.3142 1.0941 1.095 1.0959 1.0981 1.0948 1.0938 1.0954 1.0935 1.0983 1.0802 1.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 1 1 1 5 5 6 1 1 4 4 9 1 3 2 2 2 11 11 12 2 2 2 14 14 15 2 2 2 17 17 18 4 4 20 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 3 4 5 6 7 6 7 7 9 10 9 10 10 8 8 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 21 122.6858 123.6094 113.5355 106.6439 105.6956 110.0566 109.9388 110.8656 121.7562 114.6231 120.2481 121.4664 111.596 145.6862 151.7997 112.0667 111.0002 111.649 107.0904 107.6163 107.1605 110.956 111.81 111.2572 106.9376 107.734 107.9399 111.6606 111.2766 111.0153 108.0082 106.8861 107.7925 122.9725 122.8585 114.1589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 2 2 2 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 9 10 1 1 3 3 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 2 2 2 2 2 2 3 3 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 8 8 8 8 5 6 7 5 6 7 9 10 8 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 8 8 20 21 20 21 -43.1224 78.2521 -163.7034 30.7867 152.1612 -89.7943 5.3334 -134.1173 70.5936 63.8026 -176.509 -57.0113 -55.643 64.0454 -176.4568 -178.0405 -58.3521 61.1457 54.6366 -64.6564 174.5688 178.198 58.905 -61.8698 -59.9535 -179.2466 59.9787 65.429 -173.7985 -53.7397 -57.4707 63.3018 -176.6394 -179.3881 -58.6156 61.4432 -72.2686 76.6464 -6.0702 172.7053 178.1012 -3.1232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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= 2775 NPrTT= 13737 LenC2= 2735 LenP2D= 10069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.37D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00255 0.00267 0.00381 0.00429 0.03163 0.03226 0.03334 0.04397 0.04792 0.05043 0.05384 0.05485 0.05519 0.05533 0.05561 0.05575 0.05917 0.07392 0.09786 0.11226 0.14729 0.15475 0.15725 0.15792 0.15991 0.16000 0.16000 0.16000 0.16000 0.16008 0.16018 0.16094 0.16293 0.16496 0.22839 0.28096 0.28558 0.28635 0.28863 0.30566 0.33251 0.33888 0.33930 0.34155 0.34224 0.34248 0.34270 0.34322 0.34399 0.34468 0.34729 0.35113 0.36006 0.37577 0.39113 0.64334 RFO step: Lambda=-1.81013518D-07. 1 2 0.00070752 0.00000060 0.00000176 0.00000168 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 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 2.85361 2.90748 2.66408 2.93186 2.91767 2.92487 2.82604 2.07894 2.07076 2.54674 2.08942 2.08762 2.08910 2.08598 2.08933 2.08806 2.08834 2.08802 2.08586 2.06920 2.06632 2.18754 2.20435 1.96776 1.85919 1.84636 1.93266 1.92319 1.93222 2.07576 2.00401 2.04020 2.13277 2.01244 2.54558 2.61941 1.94762 1.91847 1.93640 1.87677 1.89436 1.88824 1.92501 1.93395 1.92941 1.88659 1.89840 1.88934 1.93611 1.92430 1.92432 1.88858 1.89190 1.89764 2.12561 2.10027 2.05686 -0.65366 1.46959 -2.75668 0.69340 2.81666 -1.40962 0.20107 -2.28668 1.06522 1.14525 -3.05738 -0.96963 -0.93586 1.14471 -3.05073 -3.07954 -0.99897 1.08877 1.00464 -1.08372 3.10481 -3.13314 1.06169 -1.03297 -0.99472 -3.08307 1.10545 1.14950 -3.04191 -0.94643 -0.98233 1.10944 -3.07826 -3.12627 -1.03450 1.06099 -1.16490 1.49405 -0.00570 3.10310 2.98857 -0.18582 0.00008 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00008 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00002 -0.00004 -0.00014 0.00016 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00019 -0.00032 0.00015 0.00006 0.00015 0.00010 -0.00006 0.00014 0.00011 0.00023 0.00011 0.00005 0.00005 0.00002 0.00008 0.00011 0.00011 0.00009 0.00002 0.00014 0.00017 -0.00010 -0.00006 0.00003 -0.00005 -0.00004 0.00010 -0.00005 0.00001 0.00040 0.00018 0.00023 0.00014 -0.00058 -0.00036 0.00047 0.00005 -0.00028 -0.00005 0.00007 -0.00007 0.00029 -0.00015 0.00000 -0.00011 0.00018 0.00009 0.00000 -0.00011 -0.00004 -0.00002 -0.00004 0.00004 0.00018 0.00009 -0.00005 -0.00005 -0.00025 -0.00014 -0.00017 -0.00031 -0.00020 -0.00023 -0.00015 0.00006 -0.00026 -0.00113 -0.00120 -0.00105 -0.00116 -0.00123 -0.00107 -0.00120 -0.00127 -0.00112 -0.00066 -0.00079 -0.00072 -0.00060 -0.00073 -0.00066 -0.00059 -0.00072 -0.00065 -0.00064 -0.00078 -0.00060 -0.00061 -0.00076 -0.00058 -0.00071 -0.00086 -0.00068 0.00092 0.00028 0.00054 0.00052 -0.00020 -0.00021 0.00011 -0.00008 0.00002 0.00001 -0.00011 -0.00006 -0.00005 0.00001 -0.00001 -0.00005 -0.00005 -0.00001 -0.00005 -0.00001 -0.00003 -0.00003 -0.00006 -0.00003 -0.00001 -0.00007 -0.00006 0.00006 -0.00002 0.00014 -0.00009 -0.00001 0.00001 0.00005 -0.00010 -0.00019 0.00009 0.00016 0.00007 -0.00012 -0.00045 0.00042 -0.00007 0.00008 0.00001 -0.00005 0.00002 0.00001 -0.00006 -0.00005 0.00000 0.00006 0.00004 0.00002 -0.00009 -0.00005 0.00003 0.00003 0.00008 0.00001 -0.00027 -0.00003 0.00030 0.00005 0.00008 -0.00008 0.00007 0.00010 -0.00007 -0.00037 -0.00001 -0.00077 0.00038 0.00032 0.00039 0.00039 0.00034 0.00041 0.00048 0.00043 0.00050 -0.00025 -0.00025 -0.00023 -0.00013 -0.00013 -0.00012 -0.00013 -0.00013 -0.00012 -0.00001 -0.00006 -0.00006 -0.00019 -0.00024 -0.00025 -0.00017 -0.00022 -0.00023 0.00059 0.00081 0.00041 0.00024 -0.00095 -0.00112 0.00030 -0.00040 0.00016 0.00007 0.00005 0.00005 -0.00011 0.00015 0.00009 0.00019 0.00007 0.00005 -0.00001 0.00000 0.00004 0.00008 0.00005 0.00006 0.00001 0.00006 0.00011 -0.00003 -0.00008 0.00017 -0.00014 -0.00005 0.00011 -0.00001 -0.00009 0.00021 0.00028 0.00039 0.00021 -0.00070 -0.00081 0.00089 -0.00002 -0.00020 -0.00004 0.00002 -0.00005 0.00030 -0.00021 -0.00005 -0.00011 0.00024 0.00013 0.00002 -0.00020 -0.00009 0.00001 -0.00001 0.00011 0.00019 -0.00017 -0.00008 0.00025 -0.00020 -0.00005 -0.00025 -0.00024 -0.00010 -0.00030 -0.00052 0.00005 -0.00102 -0.00076 -0.00088 -0.00066 -0.00077 -0.00088 -0.00066 -0.00072 -0.00084 -0.00062 -0.00091 -0.00104 -0.00096 -0.00074 -0.00086 -0.00078 -0.00073 -0.00085 -0.00077 -0.00064 -0.00084 -0.00066 -0.00081 -0.00101 -0.00082 -0.00088 -0.00108 -0.00090 0.00152 0.00109 0.00095 0.00076 -0.00115 -0.00133 2.85391 2.90708 2.66425 2.93193 2.91771 2.92491 2.82593 2.07909 2.07085 2.54693 2.08949 2.08767 2.08909 2.08598 2.08937 2.08814 2.08839 2.08808 2.08587 2.06926 2.06643 2.18751 2.20427 1.96793 1.85905 1.84631 1.93278 1.92318 1.93213 2.07598 2.00429 2.04059 2.13298 2.01174 2.54477 2.62030 1.94760 1.91828 1.93636 1.87678 1.89431 1.88854 1.92480 1.93389 1.92931 1.88683 1.89853 1.88935 1.93591 1.92421 1.92433 1.88857 1.89201 1.89783 2.12543 2.10019 2.05711 -0.65386 1.46954 -2.75694 0.69316 2.81656 -1.40992 0.20055 -2.28663 1.06419 1.14449 -3.05825 -0.97029 -0.93662 1.14382 -3.05140 -3.08026 -0.99981 1.08815 1.00373 -1.08476 3.10386 -3.13387 1.06083 -1.03375 -0.99544 -3.08393 1.10469 1.14886 -3.04275 -0.94709 -0.98314 1.10843 -3.07909 -3.12715 -1.03558 1.06008 -1.16338 1.49515 -0.00475 3.10386 2.98742 -0.18716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000028 0.002589 0.000708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.528709e-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 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 2 3 4 5 6 7 4 9 10 8 11 12 13 14 15 16 17 18 19 20 21 1.5101 1.5386 1.4098 1.5515 1.544 1.5478 1.4955 1.1001 1.0958 1.3477 1.1057 1.1047 1.1055 1.1039 1.1056 1.105 1.1051 1.1049 1.1038 1.095 1.0935 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 1 1 1 5 5 6 1 1 4 4 9 1 3 2 2 2 11 11 12 2 2 2 14 14 15 2 2 2 17 17 18 4 4 20 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 3 4 5 6 7 6 7 7 9 10 9 10 10 8 8 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 21 125.3371 126.3001 112.7446 106.524 105.7886 110.7335 110.1905 110.7083 118.9325 114.8214 116.8951 122.1989 115.3043 145.8508 150.0813 111.5904 109.9203 110.9474 107.5307 108.5389 108.1883 110.295 110.807 110.5472 108.0939 108.7702 108.251 110.9308 110.2542 110.2555 108.2079 108.3977 108.7266 121.7884 120.3367 117.8493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 3 3 3 4 4 4 2 2 2 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 9 10 1 1 3 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 2 2 2 2 2 2 3 3 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 8 8 8 5 6 7 5 6 7 9 10 8 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 8 8 20 21 20 -37.4519 84.2016 -157.9464 39.7291 161.3825 -80.7654 11.5205 -131.0171 61.0325 65.6178 -175.1747 -55.5556 -53.6208 65.5868 -174.7942 -176.4444 -57.2369 62.3822 57.5618 -62.0924 177.8927 -179.5156 60.8302 -59.1847 -56.993 -176.6472 63.3379 65.8618 -174.2886 -54.2262 -56.2836 63.5661 -176.3715 -179.122 -59.2724 60.79 -66.7437 85.6029 -0.3265 177.7943 171.2324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 98.08160000000001 AuxInfo=1/0/N:8,5,6,7,3,4,2,1/E:(2,3,4)/CRV:1.3,6.3/rA:21NCCC3CCCC3HHHHHHHHHHHHH/rB:s1;s1;s1s3;s2;s2;s2;s4;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.499212 0.000000 1.511433 2.641864 0.000000 1.430810 2.582555 1.482731 0.000000 2.542815 1.540653 3.095004 2.995067 0.000000 2.436047 1.538097 3.259131 3.762939 2.522837 0.000000 2.421720 1.539053 3.859324 3.306585 2.521804 2.533914 0.000000 2.623068 3.562265 2.712958 1.314183 3.736758 4.919499 3.898921 0.000000 2.282146 2.915957 1.090403 2.239722 2.887464 3.375419 4.330003 3.330773 0.000000 2.204604 3.470052 1.094335 2.256114 4.125532 3.787811 4.611749 3.362611 1.806913 0.000000 2.861998 2.199338 2.878944 3.205901 1.094065 2.758322 3.490929 4.067094 2.304102 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4.327145 1.794976 1.790244 0.000000 2.666849 2.187372 3.724017 4.074090 3.508948 1.103851 2.767003 5.223709 4.173122 3.973864 3.795305 3.833328 4.361126 0.000000 2.713349 2.195219 3.128151 3.955720 2.809218 1.105626 3.510274 5.227797 3.116143 3.481099 2.575025 3.231152 3.798958 1.788568 0.000000 3.425738 2.191413 4.385482 4.711474 2.791650 1.104954 2.822783 5.772199 4.430143 4.938574 3.077369 2.632548 3.828590 1.795646 1.791238 0.000000 2.736572 2.199759 4.060761 3.060229 2.767281 3.510685 1.105103 3.215584 4.485361 4.912714 3.808904 3.061701 2.589586 3.792157 4.365348 3.827183 0.000000 3.415361 2.191018 4.815236 4.285162 2.816201 2.786075 1.104932 4.807720 5.097743 5.601486 3.812102 2.580269 3.221094 3.099306 3.816329 2.612942 1.790309 0.000000 2.627507 2.190178 4.165587 3.530320 3.504357 2.797920 1.103789 4.097661 4.812103 4.716895 4.369251 3.792061 3.809193 2.565628 3.796422 3.199809 1.791527 1.795088 0.000000 3.094331 3.754536 3.628717 2.137736 4.073030 5.204773 3.525063 1.094973 4.195401 4.340246 4.732136 4.850733 3.368765 5.420312 5.679655 5.904928 2.706182 4.459008 3.782020 0.000000 3.523330 4.551118 3.206039 2.121430 4.630825 5.877334 4.887523 1.093452 3.621227 3.746644 4.891128 5.603366 3.907192 6.173825 6.016269 6.720805 4.268293 5.867573 5.185260 1.874362 0.000000 3.0377170 1.5491409 1.3544267 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 106 106 106 106 106 MxSgAt= 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 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= 2775 NPrTT= 13737 LenC2= 2734 LenP2D= 10045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.47D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -328.519947201896 -328.595592784184 -0.075645582289 -328.732029569639 -0.136436785454 -328.736593201146 -0.004563631507 -328.744100655871 -0.007507454725 -328.744464854412 -0.000364198540 -328.744481213295 -0.000016358883 -328.744483453044 -0.000002239749 -328.744593056326 -0.000109603282 -328.744593207116 -0.000000150790 -328.744593208952 -0.000000001836 -328.744593226335 -0.000000017383 -328.744593228190 -0.000000001855 -328.744593228235 -0.000000000045 -328.744593228243 -0.000000000007 -328.744593228 15 3.273188500406e+02 -1.535843053282e+03 4.932546213216e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17102682. IVT= 53572 IEndB= 53572 NGot= 939524096 MDV= 923387569 LenX= 923387569 LenY= 923375892 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.03965951e-01 -2.33264781e-02 -5.44326356e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002941777 -0.007522720 0.001043202 0.006025850 -0.000989427 0.000343010 -0.009197444 0.014293673 0.000045073 0.023559350 0.028458028 0.000101070 -0.001470393 -0.002296731 -0.001220188 0.000507826 0.001464864 0.005102847 0.000328091 0.001248871 0.004580393 -0.018417750 -0.024702374 0.004090231 0.002216955 -0.004636021 -0.007510166 -0.001053898 0.001197688 0.002846635 -0.001894644 0.006016660 -0.004649838 0.006555142 -0.001608961 -0.000638762 -0.004709848 -0.003997571 0.001525511 -0.000381359 0.000362969 0.004820176 -0.003562533 0.003852997 -0.005479685 0.005742379 -0.003616164 -0.003069127 -0.005028908 -0.004685472 -0.001514024 0.006405320 -0.002455836 -0.003761201 0.000154840 0.003623580 0.002951242 0.006412690 -0.008375723 0.005509590 -0.009249889 0.004367670 -0.005115990 0.028458028 0.007524188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -328.748748768749 -328.748764155432 -0.000015386684 -328.748763659950 0.000000495482 -328.748764311515 -0.000000651565 -328.748764330158 -0.000000018643 -328.748764332213 -0.000000002055 -328.748764332675 -0.000000000461 -328.748764332678 -0.000000000003 -328.748764332673 0.000000000005 -328.748764333 9 3.269914660117e+02 -1.529783963549e+03 4.904168847962e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17102102. IVT= 53572 IEndB= 53572 NGot= 939524096 MDV= 923387569 LenX= 923387569 LenY= 923375892 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= 5671 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 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 -14.007988 -9.948560 -9.936795 -9.929754 -9.885618 -9.883240 -9.882195 -9.882165 -0.894175 -0.741326 -0.650114 -0.621976 -0.618714 -0.591533 -0.522528 -0.449672 -0.429856 -0.413708 -0.398019 -0.386831 -0.379273 -0.351554 -0.347067 -0.339960 -0.319727 -0.313921 -0.296795 -0.280463 -0.277548 -0.242771 -0.175825 -0.005613 0.049170 0.082589 0.093069 0.102997 0.112533 0.122092 0.124764 0.127798 0.151482 0.155824 0.165619 0.171985 0.176314 0.189280 0.191690 0.194274 0.208734 0.218738 0.227674 0.240698 0.270522 0.272274 0.281577 0.285257 0.294352 0.308703 0.318911 0.343158 0.352256 0.376191 0.385691 0.391838 0.396709 0.409168 0.424593 0.450567 0.458477 0.475294 0.489932 0.528386 0.613738 0.617835 0.685866 0.716762 0.813827 0.853216 0.877251 0.918865 0.922903 0.968325 0.982952 1.015307 1.059561 1.081282 1.098978 1.108467 1.135964 1.152619 1.164504 1.193634 1.219694 1.230616 1.265082 1.275482 1.320964 1.491161 22.376626 22.518038 22.579316 22.636433 22.646252 22.651484 22.695869 31.537051 22.046562 15.962161 15.955457 15.957275 15.956067 15.956113 15.956796 15.956043 1.789221 1.433802 1.593577 1.347114 1.348652 1.565086 1.401363 1.378777 1.147263 1.084884 1.045777 1.018676 1.020598 1.139551 1.087271 1.066252 1.060747 1.258789 1.226931 1.409132 1.475613 1.305325 1.544858 1.504116 1.617889 1.184291 1.278964 1.311324 1.114840 1.170677 1.107037 1.248236 1.000177 1.148293 0.775727 1.045000 1.062286 1.173379 1.163604 1.153076 1.117647 1.275981 1.478231 1.462839 1.527456 1.589236 1.388842 1.180896 1.494634 1.460281 1.333565 2.049477 2.092428 1.159237 1.453405 2.483317 1.872828 2.248303 1.785546 2.166389 1.922565 1.789165 1.811880 1.777357 2.258908 2.102975 2.224398 2.619871 2.709825 2.595017 3.145143 3.042327 3.043942 3.120342 3.054916 2.685293 2.729495 2.634718 2.613246 2.567784 2.597851 2.629661 2.666670 2.674939 2.527106 2.722363 3.054247 2.603831 2.685975 4.150580 57.404214 57.413080 57.386152 57.398138 57.378544 57.392221 57.401479 80.071421 3.269914660117D+02 PT557.100S 2018-01-20T18:10:27.000+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 21 N C C C C C C C H H H H H H H H H H H H H -0.139848 0.256964 -0.520272 0.335197 -0.741966 -0.718175 -0.713009 -0.690503 0.225873 0.238527 0.213844 0.223123 0.242116 0.234855 0.218903 0.210313 0.221302 0.206918 0.236374 0.226591 0.232873 0.00000 -9.88324 -9.88220 -9.88217 -0.89417 -0.74133 -0.65011 -0.62198 -0.61871 -0.59153 -0.52253 -0.44967 -0.42986 -0.41371 -0.39802 -0.38683 -0.37927 -0.35155 -0.34707 -0.33996 -0.31973 -0.31392 -0.29679 -0.28046 -0.27755 -0.24277 -0.17582 -0.00561 0.04917 0.08259 0.09307 0.10300 0.11253 0.12209 0.12476 0.12780 0.15148 0.15582 0.16562 0.17198 0.17631 0.18928 0.19169 0.19427 0.20873 0.21874 0.22767 0.24070 0.27052 0.27227 0.28158 0.28526 0.29435 0.30870 0.31891 0.34316 0.35226 0.37619 0.38569 0.39184 0.39671 0.40917 0.42459 0.45057 0.45848 0.47529 0.48993 0.52839 0.61374 0.61783 0.68587 0.71676 0.81383 0.85322 0.87725 0.91886 0.92290 0.96833 0.98295 1.01531 1.05956 1.08128 1.09898 1.10847 1.13596 1.15262 1.16450 1.19363 1.21969 1.23062 1.26508 1.27548 1.32096 1.49116 22.37663 22.51804 22.57932 22.63643 22.64625 22.65148 22.69587 31.53705 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 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 -14.00799 -9.94856 -9.93680 -9.92975 -9.88562 -9.88324 -9.88220 -9.88217 -0.89417 -0.74133 -0.65011 -0.62198 -0.61871 -0.59153 -0.52253 -0.44967 -0.42986 -0.41371 -0.39802 -0.38683 -0.37927 -0.35155 -0.34707 -0.33996 -0.31973 -0.31392 -0.29679 -0.28046 -0.27755 -0.24277 -0.17582 -0.00561 0.04917 0.08259 0.09307 0.10300 0.11253 0.12209 0.12476 0.12780 0.15148 0.15582 0.16562 0.17198 0.17631 0.18928 0.19169 0.19427 0.20873 0.21874 0.22767 0.24070 0.27052 0.27227 0.28158 0.28526 0.29435 0.30870 0.31891 0.34316 0.35226 0.37619 0.38569 0.39184 0.39671 0.40917 0.42459 0.45057 0.45848 0.47529 0.48993 0.52839 0.61374 0.61783 0.68587 0.71676 0.81383 0.85322 0.87725 0.91886 0.92290 0.96833 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|21 H 1S|2S 1.15965 0.83046 0.85839 0.81968 0.89102 0.98165 1.07853 -0.04202 0.20507 0.35535 1.17450 0.81403 0.74315 0.46877 0.78121 0.86591 0.86460 0.01106 0.02099 0.01289 1.17431 0.81429 0.74859 0.61919 0.82003 0.90231 0.91878 0.16810 0.13952 0.20011 1.17440 0.81415 0.77100 0.31615 0.85656 0.90011 0.80795 -0.03222 -0.03454 0.11831 1.17424 0.81427 0.72368 0.70414 0.92459 0.91408 0.87178 0.22845 0.21831 0.14876 1.17426 0.81425 0.72627 0.69406 0.89014 0.88719 0.92911 0.17835 0.16543 0.23841 1.17426 0.81427 0.72636 0.69652 0.91614 0.88881 0.90154 0.21315 0.17430 0.19115 1.17431 0.81437 0.73553 0.57634 0.91338 0.89354 0.84656 0.21989 0.18821 0.31329 0.51165 0.26354 0.51349 0.24799 0.51147 0.27924 0.50958 0.27096 0.50877 0.25425 0.50942 0.25944 0.51072 0.27268 0.51005 0.28636 0.51134 0.26895 0.50985 0.28520 0.50918 0.25794 0.50984 0.26997 0.50971 0.26473 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C H H H H H H H H H H H H H -0.137786 0.242874 -0.505225 0.308133 -0.722318 -0.697473 -0.696498 -0.675405 0.224810 0.238522 0.209297 0.219465 0.236985 0.231141 0.216599 0.203586 0.219705 0.204952 0.232888 0.220190 0.225557 0.00000 3.79854049e-01 -2.14959756e-02 -5.51146908e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9655 -0.0546 -1.4009 1.7022 -49.8349 -49.1841 -52.1517 -1.4138 1.0306 -2.1025 0.5554 1.2061 -1.7615 -1.4138 1.0306 -2.1025 -8.0788 2.4609 6.0645 -7.2636 -1.1959 -0.0392 0.4242 1.1343 3.9280 2.7550 -793.1544 -354.5229 -272.5790 -17.4786 39.9377 -21.5228 21.7157 48.0413 21.4603 -193.2895 -190.1429 -104.0110 10.5774 7.3751 -5.6290 0 -328.7487643 3.884E-9 5.029E-5 0.4128999,0.8967337,-1.3096335,-1.0511,0.7662209,-1.5631363 C01 [X(C7H13N1)] 0.379854 -0.021496 -0.5511469 @ -0.000032094 0.000026415 0.000049353 0.000047159 -0.000042041 -0.000067309 0.000083995 -0.000116950 0.000082789 -0.000151854 0.000195237 -0.000060307 -0.000008810 -0.000043033 -0.000019552 0.000006660 0.000046731 0.000031721 0.000012391 0.000002871 0.000053499 0.000024493 -0.000179483 0.000050261 -0.000005912 0.000029980 -0.000034447 -0.000010999 0.000023614 -0.000037714 -0.000003366 0.000006107 -0.000006081 0.000023148 0.000010436 0.000007896 -0.000002862 0.000007273 0.000011422 -0.000017721 -0.000009633 0.000003337 -0.000012537 -0.000003983 -0.000020024 0.000007694 -0.000007713 -0.000012444 -0.000004855 0.000004129 -0.000010711 0.000010506 0.000002799 -0.000014945 -0.000000472 0.000016707 -0.000000370 0.000046387 0.000005982 0.000006032 -0.000010952 0.000024555 -0.000012405 98.08160000000001 AuxInfo=1/0/N:8,5,6,7,3,4,2,1/E:(2,3,4)/CRV:1.3,6.3/rA:21NCCC3CCCC3HHHHHHHHHHHHH/rB:s1;s1;s1s3;s2;s2;s2;s4;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000243533 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 98.08160000000001 0 1 AuxInfo=1/0/N:8,5,6,7,3,4,2,1/E:(2,3,4)/CRV:1.3,6.3/rA:21NCCC3CCCC3HHHHHHHHHHHHH/rB:s1;s1;s1s3;s2;s2;s2;s4;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28846.inp" -scrdir="/scratch/" chk=000243533-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 000243533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 1 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| 0.000219 0.000061 0.021587 0.008294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.491008e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 383.6268663061 106 244 106 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 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 98.08160000000001 AuxInfo=1/0/N:8,5,6,7,3,4,2,1/E:(2,3,4)/CRV:1.3,6.3/rA:21NCCC3CCCC3HHHHHHHHHHHHH/rB:s1;s1;s1s3;s2;s2;s2;s4;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.510066 0.000000 1.538571 2.708335 0.000000 1.409772 2.605452 1.495478 0.000000 2.549306 1.551475 3.125699 3.083468 0.000000 2.447520 1.543963 3.383977 3.797229 2.546951 0.000000 2.438806 1.547773 3.900922 3.258174 2.541709 2.543516 0.000000 2.635973 3.584914 2.747063 1.347677 3.842376 4.955657 3.808802 0.000000 2.283678 2.964527 1.100127 2.221528 2.847593 3.573846 4.332625 3.299527 0.000000 2.232371 3.516108 1.095799 2.276768 4.131211 3.869246 4.663769 3.429592 1.855153 0.000000 2.876954 2.211797 2.937196 3.363392 1.105676 2.766884 3.515843 4.268166 2.320999 3.864086 0.000000 3.494197 2.189845 4.204422 4.125540 1.104723 2.836731 2.760032 4.786618 3.895170 5.175528 1.782914 0.000000 2.789713 2.203542 3.238888 2.807003 1.105505 3.512389 2.817898 3.202960 2.980568 4.327145 1.794976 1.790244 0.000000 2.666849 2.187372 3.724017 4.074090 3.508949 1.103851 2.767003 5.223710 4.173123 3.973864 3.795306 3.833329 4.361127 0.000000 2.713348 2.195219 3.128151 3.955720 2.809219 1.105626 3.510275 5.227797 3.116143 3.481099 2.575026 3.231152 3.798959 1.788569 0.000000 3.425738 2.191413 4.385482 4.711473 2.791650 1.104953 2.822783 5.772199 4.430143 4.938574 3.077369 2.632548 3.828590 1.795647 1.791238 0.000000 2.736571 2.199759 4.060760 3.060228 2.767281 3.510685 1.105103 3.215584 4.485361 4.912713 3.808904 3.061702 2.589587 3.792157 4.365348 3.827182 0.000000 3.415360 2.191018 4.815236 4.285162 2.816201 2.786074 1.104932 4.807720 5.097743 5.601486 3.812103 2.580270 3.221095 3.099306 3.816329 2.612941 1.790310 0.000000 2.627506 2.190178 4.165586 3.530319 3.504356 2.797920 1.103789 4.097660 4.812102 4.716894 4.369251 3.792061 3.809193 2.565628 3.796422 3.199809 1.791526 1.795089 0.000000 3.094330 3.754536 3.628716 2.137736 4.073030 5.204773 3.525063 1.094972 4.195401 4.340246 4.732136 4.850733 3.368766 5.420312 5.679655 5.904927 2.706182 4.459009 3.782019 0.000000 3.523330 4.551118 3.206039 2.121431 4.630825 5.877335 4.887524 1.093452 3.621227 3.746644 4.891129 5.603366 3.907192 6.173826 6.016269 6.720805 4.268293 5.867574 5.185260 1.874363 0.000000 C7H13N 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 98.08160000000001 AuxInfo=1/0/N:8,5,6,7,3,4,2,1/E:(2,3,4)/CRV:1.3,6.3/rA:21NCCC3CCCC3HHHHHHHHHHHHH/rB:s1;s1;s1s3;s2;s2;s2;s4;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 3.0377175 1.5491410 1.3544268 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 13737 LenC2= 2734 LenP2D= 10045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.47D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -328.533923334751 -328.602414111392 -0.068490776641 -328.729817579830 -0.127403468438 -328.736453140936 -0.006635561105 -328.748191109339 -0.011737968403 -328.748676019772 -0.000484910433 -328.748699352184 -0.000023332412 -328.748702452846 -0.000003100663 -328.748773564761 -0.000071111915 -328.748773615520 -0.000000050759 -328.748773639477 -0.000000023957 -328.748773645893 -0.000000006416 -328.748773647376 -0.000000001483 -328.748773647424 -0.000000000047 -328.748773647435 -0.000000000011 -328.748773647430 0.000000000005 -328.748773647 16 3.269914727671e+02 -1.529784131052e+03 4.904170183315e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17102282. IVT= 53752 IEndB= 53752 NGot= 939524096 MDV= 923387389 LenX= 923387389 LenY= 923375712 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= 5671 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17103281. 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= 5671 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= 3.52D-15 1.52D-09 XBig12= 1.29D+02 7.99D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.52D-15 1.52D-09 XBig12= 2.92D+01 1.39D+00. 63 vectors produced by pass 2 Test12= 3.52D-15 1.52D-09 XBig12= 1.59D-01 5.97D-02. 63 vectors produced by pass 3 Test12= 3.52D-15 1.52D-09 XBig12= 2.73D-05 6.66D-04. 26 vectors produced by pass 4 Test12= 3.52D-15 1.52D-09 XBig12= 3.21D-09 5.25D-06. 3 vectors produced by pass 5 Test12= 3.52D-15 1.52D-09 XBig12= 7.83D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 281 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.387 -7.604 85.454 -3.515 0.446 64.805 160.678 -23.294 147.235 -13.708 3.832 103.507 (Enter /mnt/data/applications/G09/g09/l716.exe) PT506.100S 2018-01-20T18:12:49.000+01:00 -14.00798 -9.94856 -9.93679 -9.92974 -9.88562 -9.88324 -9.88219 -9.88217 -0.89417 -0.74133 -0.65011 -0.62198 -0.61872 -0.59153 -0.52252 -0.44967 -0.42985 -0.41370 -0.39802 -0.38683 -0.37927 -0.35155 -0.34707 -0.33996 -0.31973 -0.31392 -0.29680 -0.28046 -0.27755 -0.24277 -0.17582 -0.00561 0.04919 0.08259 0.09308 0.10300 0.11253 0.12209 0.12477 0.12780 0.15147 0.15583 0.16561 0.17199 0.17631 0.18928 0.19170 0.19425 0.20873 0.21874 0.22767 0.24071 0.27053 0.27227 0.28158 0.28527 0.29435 0.30869 0.31893 0.34318 0.35225 0.37619 0.38570 0.39185 0.39671 0.40916 0.42461 0.45056 0.45852 0.47532 0.48997 0.52837 0.61375 0.61781 0.68588 0.71673 0.81386 0.85323 0.87726 0.91887 0.92291 0.96833 0.98295 1.01532 1.05957 1.08128 1.09897 1.10846 1.13596 1.15262 1.16450 1.19364 1.21972 1.23062 1.26506 1.27550 1.32095 1.49114 22.37663 22.51804 22.57933 22.63642 22.64625 22.65148 22.69587 31.53706 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 N C C C C C C C H H H H H H H H H H H H H -0.137761 0.242745 -0.505108 0.308107 -0.722265 -0.697663 -0.696390 -0.675427 0.224796 0.238471 0.209310 0.219462 0.236995 0.231181 0.216641 0.203635 0.219708 0.204946 0.232873 0.220207 0.225537 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N C C C C C C C -0.137761 0.242745 -0.041840 0.308107 -0.056498 -0.046206 -0.038864 -0.229683 0.00000 4.46928912e-01 -1.27331816e-01 4.82308566e-01 9.83869100e+01 -7.60393703e+00 8.54537113e+01 -3.51493357e+00 4.46067292e-01 6.48053911e+01 -9.9100 -0.0006 -0.0002 0.0001 2.4764 10.4598 56.4173 132.0514 184.4149 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 56.1577 132.0472 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