Gaussian 09 GINC-KIMIK2080 CBGUSER 000070263 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 96.0856 0 1 AuxInfo=1/0/N:8,7,6,4,5,2,3,1/E:(4,5)(6,7)/CRV:1.2,2.2/rA:20CCCCCCC2C2HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22840.inp" -scrdir="/scratch/" chk=000070263.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 2 3 7 9 4 10 11 5 12 13 6 14 15 6 16 17 18 19 8 20 1.5343 1.5342 1.4756 1.0979 1.5295 1.0972 1.0979 1.5293 1.0979 1.0972 1.5252 1.0966 1.096 1.5252 1.096 1.0966 1.097 1.0958 1.2004 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 7 1 1 1 4 4 10 1 1 1 5 5 12 2 2 2 6 6 14 3 3 3 6 6 16 4 4 4 5 5 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 7 9 7 9 9 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 6 16 17 16 17 17 5 18 19 18 19 19 111.3299 110.975 108.0257 110.9689 108.0265 107.339 113.0217 110.6153 108.6492 109.3248 108.4326 106.5663 113.0225 108.6513 110.6152 108.4363 109.3211 106.5634 111.6909 109.8604 109.4458 109.5242 109.5084 106.6816 111.6844 109.4386 109.8711 109.5065 109.5279 106.6832 111.6746 109.4055 109.6715 109.3989 109.6675 106.9035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 1 7 1 7 7 8 7 8 8 20 8 20 14 17 14 17 -1 -1 -2 -2 180.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9727 180.0208 179.9791 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3 3 3 7 7 7 9 9 9 2 2 2 7 7 7 9 9 9 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 10 11 4 10 11 4 10 11 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 6 16 17 6 16 17 6 16 17 5 18 19 5 18 19 5 18 19 4 18 19 4 18 19 4 18 19 -51.0633 -174.0202 69.3342 73.0711 -49.8857 -166.5314 -169.5159 67.5273 -49.1184 51.0812 -69.323 174.0337 -73.0567 166.5391 49.8958 169.5333 49.1291 -67.5142 53.2383 -68.5038 174.6757 176.9086 55.1665 -61.6539 -67.2828 170.9751 54.1547 -53.2688 -174.6947 68.4809 67.2579 -54.1679 -170.9923 -176.9369 61.6373 -55.1871 -54.5556 66.7058 -176.3379 67.3802 -171.3584 -54.4021 -175.9568 -54.6954 62.2609 54.5695 -66.6957 176.3541 175.956 54.6908 -62.2593 -67.3781 171.3567 54.4065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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= 2593 LenP2D= 9731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.90D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00562 0.00563 0.00585 0.01907 0.02048 0.02341 0.03112 0.03795 0.03919 0.04181 0.04571 0.04835 0.04895 0.04964 0.05546 0.05721 0.06109 0.06330 0.07255 0.07854 0.07893 0.08115 0.08137 0.08146 0.08170 0.08202 0.08245 0.09530 0.12066 0.12138 0.14219 0.16241 0.17404 0.22169 0.27247 0.27885 0.28185 0.29361 0.29565 0.30243 0.33341 0.33914 0.33926 0.33982 0.33992 0.34016 0.34058 0.34089 0.34131 0.34152 0.34422 0.34941 0.37778 1.01993 RFO step: Lambda=-5.93235559D-08. 1 2 0.00058791 0.00000018 0.00000031 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.95234 2.95233 2.79765 2.09715 2.92170 2.08984 2.09632 2.92170 2.09631 2.08983 2.92575 2.09421 2.09231 2.92577 2.09231 2.09419 2.09817 2.09229 2.33327 2.03030 1.91759 1.94666 1.88944 1.94668 1.88944 1.87171 1.95292 1.91581 1.88027 1.92900 1.90986 1.87363 1.95292 1.88025 1.91582 1.90986 1.92900 1.87364 1.94360 1.90427 1.91385 1.90925 1.92465 1.86650 1.94362 1.91386 1.90425 1.92464 1.90925 1.86650 1.94212 1.90581 1.92206 1.90580 1.92206 1.86421 3.15348 3.14166 3.13453 3.14102 -0.96016 -3.10846 1.13983 1.20773 -0.94057 -2.97546 -3.02023 1.11465 -0.92024 0.96014 -1.13984 3.10844 -1.20774 2.97547 0.94056 3.02020 0.92023 -1.11467 0.97181 -1.13741 3.10685 3.11262 1.00340 -1.03552 -1.11082 3.06314 1.02422 -0.97177 -3.10683 1.13744 1.11084 -1.02421 -3.06313 -3.11260 1.03554 -1.00338 -0.96291 1.14208 -3.09935 1.14339 -3.03481 -0.99305 -3.09171 -0.98672 1.05504 0.96290 -1.14209 3.09934 3.09172 0.98673 -1.05502 -1.14338 3.03481 0.99306 0.00003 0.00003 -0.00007 0.00002 -0.00003 0.00004 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00003 0.00002 0.00001 0.00002 0.00003 0.00003 0.00001 -0.00007 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00020 0.00020 -0.00007 -0.00001 -0.00003 0.00001 -0.00005 -0.00003 -0.00005 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00003 0.00003 -0.00018 0.00007 0.00009 0.00007 0.00008 -0.00012 -0.00015 0.00012 -0.00029 0.00019 -0.00005 0.00017 -0.00015 -0.00028 0.00012 -0.00005 0.00019 0.00017 -0.00010 -0.00015 0.00013 -0.00001 0.00002 0.00012 -0.00010 0.00013 -0.00015 0.00002 -0.00001 0.00012 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00009 0.00011 0.00030 0.00006 0.00089 -0.00038 -0.00061 -0.00071 -0.00037 -0.00060 -0.00070 -0.00043 -0.00066 -0.00076 0.00038 0.00071 0.00060 0.00037 0.00071 0.00060 0.00043 0.00076 0.00066 0.00035 0.00053 0.00040 0.00054 0.00072 0.00058 0.00083 0.00101 0.00088 -0.00035 -0.00040 -0.00053 -0.00083 -0.00087 -0.00100 -0.00054 -0.00058 -0.00071 -0.00031 -0.00037 -0.00026 -0.00057 -0.00063 -0.00052 -0.00042 -0.00048 -0.00037 0.00031 0.00037 0.00026 0.00042 0.00048 0.00037 0.00057 0.00063 0.00052 0.00002 0.00001 -0.00015 0.00007 -0.00007 0.00008 0.00005 -0.00007 0.00005 0.00008 0.00006 0.00010 0.00006 0.00006 0.00006 0.00012 0.00008 0.00004 -0.00002 -0.00002 -0.00014 -0.00005 -0.00002 -0.00006 -0.00001 0.00029 -0.00006 -0.00007 0.00006 -0.00002 0.00010 -0.00001 -0.00007 0.00007 -0.00007 0.00011 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00009 -0.00006 -0.00002 -0.00003 0.00003 0.00008 0.00000 -0.00006 -0.00012 0.00002 0.00006 0.00002 0.00006 -0.00004 -0.00020 0.00007 0.00018 -0.00007 -0.00026 -0.00014 -0.00013 -0.00047 -0.00035 -0.00034 -0.00016 -0.00004 -0.00003 0.00028 0.00014 0.00015 0.00049 0.00035 0.00036 0.00018 0.00004 0.00005 0.00021 0.00022 0.00030 0.00006 0.00007 0.00014 0.00010 0.00011 0.00019 -0.00024 -0.00031 -0.00024 -0.00013 -0.00019 -0.00012 -0.00009 -0.00016 -0.00008 -0.00007 -0.00011 -0.00011 -0.00007 -0.00010 -0.00010 -0.00009 -0.00013 -0.00013 0.00008 0.00012 0.00012 0.00009 0.00012 0.00012 0.00006 0.00009 0.00009 0.00022 0.00021 -0.00022 0.00006 -0.00010 0.00008 0.00000 -0.00009 0.00000 0.00008 0.00006 0.00007 0.00005 0.00006 0.00005 0.00008 0.00008 0.00003 -0.00005 0.00000 -0.00032 0.00001 0.00007 0.00002 0.00007 0.00017 -0.00021 0.00005 -0.00022 0.00017 0.00006 0.00016 -0.00021 -0.00021 0.00005 0.00006 0.00016 0.00016 -0.00011 -0.00014 0.00011 -0.00002 0.00010 0.00006 -0.00012 0.00010 -0.00012 0.00010 -0.00001 0.00006 -0.00019 0.00002 0.00006 0.00002 0.00006 0.00005 -0.00009 0.00037 0.00024 0.00082 -0.00064 -0.00075 -0.00084 -0.00084 -0.00095 -0.00104 -0.00059 -0.00070 -0.00079 0.00066 0.00085 0.00076 0.00086 0.00106 0.00096 0.00061 0.00080 0.00070 0.00056 0.00075 0.00069 0.00060 0.00079 0.00073 0.00094 0.00112 0.00106 -0.00060 -0.00071 -0.00077 -0.00095 -0.00106 -0.00112 -0.00063 -0.00074 -0.00080 -0.00038 -0.00047 -0.00037 -0.00064 -0.00073 -0.00063 -0.00051 -0.00060 -0.00050 0.00040 0.00049 0.00038 0.00051 0.00060 0.00050 0.00063 0.00072 0.00062 2.95255 2.95254 2.79743 2.09721 2.92161 2.08992 2.09631 2.92160 2.09631 2.08992 2.92581 2.09427 2.09236 2.92583 2.09236 2.09427 2.09825 2.09232 2.33321 2.03030 1.91727 1.94667 1.88951 1.94670 1.88951 1.87187 1.95271 1.91585 1.88004 1.92917 1.90992 1.87379 1.95271 1.88004 1.91587 1.90992 1.92917 1.87380 1.94349 1.90413 1.91395 1.90923 1.92475 1.86657 1.94350 1.91396 1.90413 1.92474 1.90924 1.86656 1.94192 1.90582 1.92213 1.90582 1.92212 1.86426 3.15339 3.14203 3.13477 3.14184 -0.96080 -3.10921 1.13898 1.20689 -0.94152 -2.97651 -3.02082 1.11396 -0.92103 0.96080 -1.13898 3.10920 -1.20688 2.97652 0.94152 3.02081 0.92103 -1.11397 0.97237 -1.13666 3.10754 3.11322 1.00419 -1.03479 -1.10989 3.06426 1.02528 -0.97237 -3.10753 1.13668 1.10989 -1.02528 -3.06425 -3.11322 1.03480 -1.00418 -0.96329 1.14161 -3.09972 1.14275 -3.03554 -0.99368 -3.09222 -0.98732 1.05454 0.96330 -1.14161 3.09973 3.09223 0.98733 -1.05453 -1.14275 3.03553 0.99368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000015 0.001737 0.000588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.439621e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 2 3 7 9 4 10 11 5 12 13 6 14 15 6 16 17 18 19 8 20 1.5623 1.5623 1.4805 1.1098 1.5461 1.1059 1.1093 1.5461 1.1093 1.1059 1.5482 1.1082 1.1072 1.5482 1.1072 1.1082 1.1103 1.1072 1.2347 1.0744 -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 = -0.0001|-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 2 3 3 7 1 1 1 4 4 10 1 1 1 5 5 12 2 2 2 6 6 14 3 3 3 6 6 16 4 4 4 5 5 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 7 9 7 9 9 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 6 16 17 16 17 17 5 18 19 18 19 19 109.8696 111.5354 108.2568 111.5367 108.2568 107.2409 111.8942 109.7676 107.7313 110.5237 109.4271 107.351 111.894 107.7306 109.7682 109.4268 110.5237 107.3516 111.3598 109.1066 109.6552 109.3922 110.2743 106.9428 111.3612 109.6558 109.1055 110.2738 109.3919 106.9428 111.2751 109.1948 110.1262 109.1945 110.1259 106.8112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 1 7 1 7 8 7 8 20 8 14 17 14 -1 -1 -2 180.6811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0037 179.5954 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3 3 3 7 7 7 9 9 9 2 2 2 7 7 7 9 9 9 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 10 11 4 10 11 4 10 11 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 6 16 17 6 16 17 6 16 17 5 18 19 5 18 19 5 18 19 4 18 19 4 18 19 4 18 -55.0132 -178.1019 65.3074 69.1979 -53.8907 -170.4815 -173.0464 63.865 -52.7258 55.0118 -65.3079 178.1007 -69.1987 170.4817 53.8903 173.0449 52.7252 -63.8661 55.6806 -65.1688 178.0095 178.3401 57.4906 -59.3311 -63.6456 175.505 58.6833 -55.6785 -178.008 65.1706 63.6465 -58.683 -175.5043 -178.3387 59.3318 -57.4895 -55.1708 65.4364 -177.5797 65.5112 -173.8817 -56.8977 -177.1418 -56.5347 60.4493 55.1702 -65.4371 177.5793 177.1425 56.5352 -60.4484 -65.511 173.8817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.0856 AuxInfo=1/0/N:8,7,6,4,5,2,3,1/E:(4,5)(6,7)/CRV:1.2,2.2/rA:20CCCCCCC2C2HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.534348 0.000000 1.534245 2.533900 0.000000 2.555189 1.529463 2.955403 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0.19116 0.00024 0.48925 -0.32349 -2.95907 -0.00044 1.68603 -0.10052 0.10635 0.00006 -0.08041 -0.00026 0.06393 0.08000 -0.10848 1 C 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 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 C 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 1.17425 0.81411 0.72752 0.60151 0.86609 0.89067 0.90438 0.07859 0.01288 0.10266 1.17426 0.81421 0.72493 0.62761 0.89567 0.88238 0.89633 0.13880 0.13433 0.14564 1.17426 0.81421 0.72494 0.62753 0.89575 0.88238 0.89637 0.13888 0.13426 0.14559 1.17424 0.81425 0.72343 0.61267 0.89522 0.89453 0.89135 0.13736 0.12312 0.14635 1.17424 0.81425 0.72343 0.61264 0.89523 0.89456 0.89138 0.13732 0.12321 0.14629 1.17425 0.81426 0.72472 0.60292 0.89106 0.86448 0.92354 0.14741 0.04850 0.19937 1.17458 0.81382 0.76027 0.27205 0.89197 0.79221 0.86384 0.02589 0.15006 0.03418 1.17447 0.81404 0.73350 0.54392 0.90703 0.80356 0.88507 0.19229 0.26261 0.22993 0.51674 0.25794 0.51777 0.26457 0.51829 0.28280 0.51831 0.28276 0.51776 0.26455 0.51750 0.26022 0.51986 0.27818 0.51987 0.27817 0.51751 0.26017 0.51907 0.29022 0.52020 0.27353 0.50504 0.21703 0.8303 0.0004 0.4190 0.9300 -49.2945 -49.8908 -47.3632 -0.0020 2.0985 -0.0014 -0.4450 -1.0413 1.4863 -0.0020 2.0985 -0.0014 -18.9103 -0.0030 0.3673 -0.9717 0.0075 -10.4722 -8.8888 0.0014 1.3545 0.0052 -689.1108 -356.4185 -233.5282 -0.0309 49.5373 0.0096 0.0052 7.7656 -0.0094 -186.0351 -136.2865 -104.2293 -0.0169 -2.0320 -0.0040 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,7,6,4,5,2,3,1/E:(4,5)(6,7)/CRV:1.2,2.2/rA:20CCCCCCC2C2HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.562310 0.000000 1.562303 2.557493 0.000000 2.575397 1.546098 2.987925 0.000000 2.575386 2.987902 1.546095 2.556102 0.000000 3.012230 2.555618 2.555642 1.548242 1.548249 0.000000 1.480452 2.516067 2.516079 3.121836 3.121854 3.721989 0.000000 2.715099 3.598548 3.598704 3.970992 3.971149 4.613999 1.234711 0.000000 1.109764 2.181445 2.181439 3.514686 3.514674 3.980041 2.096955 3.217691 0.000000 2.198291 1.105894 3.519409 2.193702 3.996179 3.517933 2.727553 3.601754 2.538536 0.000000 2.174180 1.109323 2.808682 2.182187 3.378799 2.824811 3.442983 4.600702 2.435370 1.784746 0.000000 2.174164 2.808675 1.109322 3.378829 2.182180 2.824841 3.442984 4.600819 2.435350 3.814280 2.603362 0.000000 2.198292 3.519414 1.105893 3.996194 2.193698 3.517951 2.727577 3.602020 2.538547 4.364922 3.814298 1.784751 0.000000 2.851348 2.177205 3.402956 1.108206 2.839770 2.182787 2.830278 3.368004 3.866614 2.505529 3.092521 4.065251 4.236905 0.000000 3.530619 2.183553 3.989977 1.107201 3.517350 2.193387 4.112861 4.905991 4.342261 2.525257 2.506052 4.199090 5.040853 1.780212 0.000000 3.530614 3.989952 2.183558 3.517345 1.107202 2.193388 4.112892 4.906213 4.342258 5.040836 4.199054 2.506051 2.525268 3.851107 4.360482 0.000000 2.851332 3.402937 2.177182 2.839761 1.108200 2.182784 2.830297 3.368198 3.866599 4.236899 4.065225 3.092498 2.505497 2.674445 3.851105 1.780208 0.000000 3.426775 2.837281 2.837312 2.181787 2.181789 1.110305 4.449717 5.474127 4.195056 3.843568 2.654395 2.654438 3.843599 3.094526 2.500623 2.500621 3.094520 0.000000 4.015133 3.515241 3.515255 2.191483 2.191485 1.107191 4.494452 5.204616 5.033584 4.359815 3.837400 3.837423 4.359819 2.502696 2.538466 2.538454 2.502691 1.780376 0.000000 3.789465 4.603094 4.603576 4.846493 4.846970 5.499006 2.309098 1.074387 4.244727 4.501777 5.634632 5.635026 4.502618 4.089301 5.724587 5.725280 4.089895 6.425882 5.963303 0.000000 2.9572601 1.6708296 1.4825973 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= 104 104 104 104 104 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 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= 2591 LenP2D= 9719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.12D-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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -311.328390758083 -311.388627817762 -0.060237059680 -311.527721775875 -0.139093958113 -311.523991733652 0.003730042223 -311.533236942382 -0.009245208730 -311.533883937491 -0.000646995109 -311.533892927578 -0.000008990088 -311.533817408828 0.000075518751 -311.533817655914 -0.000000247086 -311.533817688467 -0.000000032553 -311.533817720119 -0.000000031652 -311.533817720805 -0.000000000686 -311.533817721270 -0.000000000465 -311.533817721275 -0.000000000006 -311.533817721277 -0.000000000002 -311.533817721 15 3.102129669070e+02 -1.456343812412e+03 4.676044924321e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15921113. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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. 3.26659215e-01 1.60936842e-04 1.64859411e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010674805 -0.000045006 -0.002973337 0.004707950 -0.008597031 0.000736648 0.004646473 0.008646857 0.000757065 -0.000036596 -0.002879783 -0.001619468 0.000028732 0.002852921 -0.001641352 0.003444372 0.000024027 -0.003061590 0.048895104 -0.000021053 0.042722477 -0.047558929 0.000025674 -0.041787610 -0.004163759 -0.000006861 0.006409719 -0.004812325 -0.003645602 0.001268598 0.003957155 0.000704352 0.006726392 0.003981818 -0.000707519 0.006748657 -0.004818770 0.003639436 0.001277556 -0.004972453 -0.000151602 -0.005722460 0.003319212 -0.006796082 -0.000170863 0.003333726 0.006812616 -0.000180891 -0.004982875 0.000150078 -0.005722819 0.005641435 -0.000003102 0.006297481 0.005085822 -0.000002443 -0.005797092 -0.005021287 0.000000122 -0.004267108 0.048895104 0.012413348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -311.539211107480 -311.539300586502 -0.000089479022 -311.539298378921 0.000002207581 -311.539301824663 -0.000003445742 -311.539152807992 0.000149016671 -311.539152927643 -0.000000119651 -311.539152853481 0.000000074162 -311.539153077612 -0.000000224131 -311.539153085269 -0.000000007657 -311.539153085439 -0.000000000170 -311.539153085442 -0.000000000003 -311.539153085449 -0.000000000007 -311.539153085 12 3.096990430513e+02 -1.447998940536e+03 4.637417774947e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15920520. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.923847 -9.904867 -9.894202 -9.894191 -9.893009 -9.885918 -9.885518 -9.885502 -0.758505 -0.690840 -0.665498 -0.647923 -0.557821 -0.542725 -0.503612 -0.458195 -0.429780 -0.405154 -0.390387 -0.389060 -0.338802 -0.336200 -0.329474 -0.319710 -0.297350 -0.274133 -0.263834 -0.262984 -0.226531 -0.225724 0.015401 0.015721 0.097897 0.101300 0.104388 0.110703 0.113041 0.129363 0.131874 0.156872 0.168820 0.170202 0.188166 0.188796 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1.039574 1.282727 1.313029 1.308850 1.069040 1.349910 1.640179 1.606271 1.119908 1.408297 1.376844 1.468740 1.314977 2.270198 2.227345 2.830459 2.253532 2.230036 2.007268 2.134391 2.342986 1.620393 1.685877 1.603768 1.342096 2.031759 1.787092 3.350999 3.310535 2.757635 3.124579 3.173983 2.997749 3.154071 3.094047 2.923999 2.583305 2.626322 2.619190 2.745908 2.771339 2.710118 2.704037 2.652903 3.313829 2.804942 2.961168 57.383032 57.407028 57.413080 57.404568 57.387062 57.386035 57.360536 57.439805 3.096990430513D+02 PT569.600S Tue Jun 6 09:46:01 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C H H H H H H H H H H H H -0.172668 -0.434174 -0.434181 -0.412539 -0.412554 -0.390517 0.221133 -0.546437 0.225317 0.217670 0.198908 0.198927 0.217682 0.222279 0.201962 0.201964 0.222318 0.190715 0.206272 0.277926 0.00000 -9.88592 -9.88552 -9.88550 -0.75850 -0.69084 -0.66550 -0.64792 -0.55782 -0.54273 -0.50361 -0.45819 -0.42978 -0.40515 -0.39039 -0.38906 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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 1.17431 0.81413 0.72546 0.61793 0.85932 0.88040 0.89340 0.08079 0.02819 0.10426 1.17432 0.81423 0.72431 0.64169 0.88567 0.87343 0.88811 0.13746 0.13620 0.14060 1.17432 0.81423 0.72431 0.64169 0.88571 0.87339 0.88811 0.13752 0.13610 0.14066 1.17429 0.81427 0.72222 0.62999 0.88936 0.88601 0.88124 0.13648 0.12692 0.14021 1.17429 0.81427 0.72222 0.62999 0.88934 0.88603 0.88124 0.13643 0.12701 0.14017 1.17431 0.81428 0.72334 0.62202 0.88132 0.85291 0.91668 0.14909 0.05458 0.19302 1.17461 0.81390 0.76213 0.30068 0.87713 0.78429 0.85606 0.02771 0.16200 0.03104 1.17451 0.81410 0.73692 0.55750 0.89113 0.79306 0.87752 0.19713 0.26932 0.23008 0.51160 0.26735 0.51426 0.27417 0.51343 0.29312 0.51343 0.29312 0.51427 0.27416 0.51229 0.26959 0.51502 0.28819 0.51502 0.28819 0.51229 0.26958 0.51356 0.30139 0.51530 0.28365 0.50003 0.22232 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C H H H H H H H H H H H H -0.178193 -0.416043 -0.416063 -0.400996 -0.400992 -0.381566 0.210439 -0.541266 0.221055 0.211567 0.193453 0.193453 0.211570 0.218125 0.196792 0.196792 0.218126 0.185051 0.201048 0.277648 0.00000 3.19689099e-01 -3.24219948e-04 1.76449383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8126 -0.0008 0.4485 0.9281 -49.4716 -50.1964 -47.3946 0.0018 2.1480 0.0004 -0.4508 -1.1755 1.6263 0.0018 2.1480 0.0004 -18.9626 -0.0062 0.9950 -0.9521 -0.0094 -10.7343 -9.7033 -0.0047 1.7425 -0.0035 -694.9320 -362.6775 -246.8994 -0.0346 47.6364 -0.0556 -0.0339 5.7956 -0.0476 -188.6346 -135.8501 -107.9946 -0.0007 -4.3829 -0.0102 0 -311.5391531 2.928E-9 2.83E-5 -0.3351314,-0.8739499,1.2090813,0.0013176,1.5969843,0.0002893 C01 [X(C8H12)] 0.3196891 -0.0003242 0.1764494 @ -0.000113878 0.000010325 -0.000050405 0.000069201 -0.000030109 -0.000032498 0.000071695 0.000026685 -0.000026615 -0.000021468 0.000020625 0.000034965 -0.000021785 -0.000020982 0.000035595 0.000006808 0.000000654 -0.000003987 0.000009492 -0.000007976 -0.000009663 0.000069205 -0.000015312 0.000028608 -0.000004797 -0.000000116 0.000023022 -0.000022280 -0.000026867 0.000006402 0.000000296 0.000024076 -0.000000411 0.000001262 -0.000022400 -0.000000089 -0.000021730 0.000026958 0.000006616 -0.000026275 0.000007551 -0.000012587 0.000008164 -0.000021539 -0.000004950 0.000007635 0.000021238 -0.000004643 -0.000027941 -0.000005919 -0.000017412 0.000016308 -0.000000243 0.000025256 0.000009410 0.000000174 -0.000007898 -0.000009322 0.000013175 0.000010694 96.0856 AuxInfo=1/0/N:8,7,6,4,5,2,3,1/E:(4,5)(6,7)/CRV:1.2,2.2/rA:20CCCCCCC2C2HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000070263 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:8,7,6,4,5,2,3,1/E:(4,5)(6,7)/CRV:1.2,2.2/rA:20CCCCCCC2C2HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5288.inp" -scrdir="/scratch/" chk=000070263-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000164 0.000034 0.001652 0.000777 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.729648e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 363.0189974346 104 240 104 30 30 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 96.0856 AuxInfo=1/0/N:8,7,6,4,5,2,3,1/E:(4,5)(6,7)/CRV:1.2,2.2/rA:20CCCCCCC2C2HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.562310 0.000000 1.562303 2.557493 0.000000 2.575397 1.546098 2.987925 0.000000 2.575385 2.987901 1.546094 2.556102 0.000000 3.012229 2.555617 2.555641 1.548242 1.548248 0.000000 1.480451 2.516066 2.516080 3.121835 3.121854 3.721989 0.000000 2.715099 3.598548 3.598704 3.970992 3.971149 4.613999 1.234711 0.000000 1.109764 2.181445 2.181439 3.514685 3.514674 3.980041 2.096955 3.217691 0.000000 2.198291 1.105893 3.519408 2.193701 3.996178 3.517932 2.727552 3.601754 2.538536 0.000000 2.174180 1.109323 2.808682 2.182187 3.378798 2.824811 3.442982 4.600702 2.435370 1.784746 0.000000 2.174164 2.808675 1.109321 3.378829 2.182179 2.824841 3.442984 4.600819 2.435349 3.814280 2.603363 0.000000 2.198292 3.519414 1.105893 3.996193 2.193698 3.517950 2.727578 3.602020 2.538547 4.364922 3.814298 1.784751 0.000000 2.851349 2.177205 3.402957 1.108207 2.839769 2.182787 2.830278 3.368005 3.866615 2.505529 3.092521 4.065252 4.236905 0.000000 3.530619 2.183553 3.989977 1.107201 3.517349 2.193388 4.112860 4.905991 4.342261 2.525257 2.506052 4.199091 5.040853 1.780212 0.000000 3.530614 3.989952 2.183558 3.517345 1.107203 2.193387 4.112893 4.906213 4.342258 5.040836 4.199054 2.506051 2.525268 3.851107 4.360482 0.000000 2.851332 3.402937 2.177183 2.839761 1.108199 2.182783 2.830297 3.368198 3.866599 4.236899 4.065225 3.092498 2.505497 2.674445 3.851104 1.780208 0.000000 3.426775 2.837280 2.837311 2.181787 2.181789 1.110305 4.449717 5.474127 4.195056 3.843567 2.654395 2.654438 3.843598 3.094526 2.500623 2.500620 3.094519 0.000000 4.015133 3.515241 3.515255 2.191484 2.191485 1.107192 4.494452 5.204616 5.033584 4.359815 3.837401 3.837423 4.359819 2.502696 2.538466 2.538454 2.502691 1.780376 0.000000 3.789465 4.603094 4.603576 4.846493 4.846970 5.499005 2.309098 1.074387 4.244727 4.501777 5.634632 5.635026 4.502617 4.089301 5.724586 5.725280 4.089894 6.425882 5.963303 0.000000 C8H12 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 96.0856 AuxInfo=1/0/N:8,7,6,4,5,2,3,1/E:(4,5)(6,7)/CRV:1.2,2.2/rA:20CCCCCCC2C2HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;; 2.9572609 1.6708298 1.4825976 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= 2591 LenP2D= 9719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.12D-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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -311.352578851555 -311.406424364394 -0.053845512839 -311.533667615089 -0.127243250695 -311.528386068976 0.005281546113 -311.538641522352 -0.010255453377 -311.539297610295 -0.000656087943 -311.539306903862 -0.000009293567 -311.539152877231 0.000154026630 -311.539153075270 -0.000000198038 -311.539153123814 -0.000000048544 -311.539153149552 -0.000000025738 -311.539153152910 -0.000000003357 -311.539153153469 -0.000000000559 -311.539153153480 -0.000000000011 -311.539153153479 0.000000000000 -311.539153153 15 3.096990394370e+02 -1.447998989724e+03 4.637417996987e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15920904. IVT= 52670 IEndB= 52670 NGot= 4160749568 MDV= 4145788369 LenX= 4145788369 LenY= 4145777112 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= 4160749260 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15921126. 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= 3.52D-15 1.59D-09 XBig12= 9.87D+01 5.18D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.52D-15 1.59D-09 XBig12= 3.51D+01 1.50D+00. 60 vectors produced by pass 2 Test12= 3.52D-15 1.59D-09 XBig12= 4.10D-01 1.37D-01. 60 vectors produced by pass 3 Test12= 3.52D-15 1.59D-09 XBig12= 7.91D-05 1.90D-03. 25 vectors produced by pass 4 Test12= 3.52D-15 1.59D-09 XBig12= 2.24D-08 4.18D-05. 2 vectors produced by pass 5 Test12= 3.52D-15 1.59D-09 XBig12= 8.32D-13 1.29D-07. 1 vectors produced by pass 6 Test12= 3.52D-15 1.59D-09 XBig12= 3.74D-16 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 268 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.072 0.002 70.600 10.465 0.002 75.228 146.001 0.006 104.754 35.790 0.006 135.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT321.100S Fri Jun 9 07:15:57 2017 -9.92385 -9.90487 -9.89420 -9.89419 -9.89301 -9.88592 -9.88552 -9.88550 -0.75851 -0.69084 -0.66550 -0.64792 -0.55782 -0.54273 -0.50361 -0.45819 -0.42978 -0.40515 -0.39039 -0.38906 -0.33880 -0.33620 -0.32947 -0.31971 -0.29735 -0.27413 -0.26383 -0.26298 -0.22653 -0.22572 0.01540 0.01572 0.09790 0.10130 0.10439 0.11070 0.11304 0.12936 0.13187 0.15687 0.16882 0.17020 0.18817 0.18880 0.19074 0.20506 0.20532 0.21036 0.21825 0.22023 0.23922 0.24848 0.28168 0.28294 0.29931 0.31212 0.31722 0.33458 0.33868 0.34172 0.36666 0.37890 0.42835 0.43368 0.43996 0.45569 0.47479 0.48407 0.49662 0.51656 0.57062 0.58673 0.59335 0.69750 0.70261 0.74265 0.84944 0.87046 0.93263 0.95686 0.96146 0.98468 1.01872 1.03234 1.07136 1.11496 1.12355 1.14621 1.14772 1.18274 1.21764 1.24754 1.29657 1.33040 1.40878 1.43239 22.38972 22.52013 22.60313 22.61787 22.67129 22.67285 22.67682 22.77076 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 C C C C C C C C H H H H H H H H H H H H -0.178199 -0.416060 -0.416076 -0.400980 -0.400981 -0.381570 0.210446 -0.541264 0.221053 0.211571 0.193457 0.193457 0.211575 0.218124 0.196789 0.196790 0.218126 0.185049 0.201047 0.277647 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.042854 -0.011032 -0.011044 0.013932 0.013935 0.004526 0.210446 -0.263617 0.00000 3.21622158e-01 -2.97804106e-04 1.72958366e-01 9.00721169e+01 1.79922663e-03 7.05997908e+01 1.04652669e+01 1.58096811e-03 7.52278398e+01 -20.3134 -9.3028 0.0004 0.0007 0.0008 5.0147 104.6431 130.4028 236.2367 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 104.6419 130.3712 236.2367 239.8766 341.2701 374.6279 406.0845 477.6774 542.1316 625.6214 634.4819 637.0800 764.4571 780.1283 816.8773 858.7662 863.3777 927.9944 932.3549 1003.6482 1042.7295 1051.6044 1087.3619 1109.6920 1124.1117 1146.8095 1226.9392 1251.0304 1267.0625 1278.3238 1302.8335 1326.8073 1337.1318 1348.0348 1348.0717 1353.8843 1456.0488 1460.4917 1461.8114 1468.0361 1477.2507 2125.8699 2963.0664 2964.5694 2975.4028 2979.2069 2980.0250 2987.0404 3028.0874 3034.7569 3041.7946 3046.9406 3052.7135 3427.5504 3.4337 3.0997 2.3709 1.9927 2.9021 2.1518 3.0329 1.7716 4.4203 1.9048 1.2189 1.5473 3.2535 1.4814 2.4079 1.6573 2.4669 1.3741 2.2893 2.5302 1.5623 1.8234 1.7610 1.0667 1.7871 1.6257 1.3012 1.3706 1.2457 1.3330 1.5791 1.3078 1.4297 1.3818 1.4556 1.4845 1.0822 1.0863 1.0860 1.0809 1.0916 6.0742 1.0628 1.0741 1.0619 1.0625 1.0613 1.0723 1.0960 1.0996 1.0998 1.1021 1.1028 1.1573 0.0222 0.0310 0.0780 0.0676 0.1991 0.1779 0.2947 0.2382 0.7654 0.4393 0.2891 0.3700 1.1202 0.5312 0.9467 0.7201 1.0834 0.6972 1.1725 1.5017 1.0009 1.1881 1.2268 0.7739 1.3305 1.2597 1.1541 1.2638 1.1783 1.2834 1.5792 1.3565 1.5061 1.4794 1.5585 1.6032 1.3518 1.3652 1.3673 1.3725 1.4035 16.1739 5.4980 5.5619 5.5391 5.5562 5.5531 5.6371 5.9209 5.9666 5.9953 6.0281 6.0550 8.0107 0.1132 0.1016 0.6682 1.8353 3.3198 0.1892 0.6064 2.5354 1.5615 29.5033 74.0114 47.5565 1.4424 0.4915 0.1232 8.7195 6.5949 8.6066 0.0692 9.6353 0.2129 0.2770 0.1137 0.0727 1.4300 1.2028 0.7845 0.0008 0.6884 2.2950 2.7757 0.0333 0.0492 3.4355 0.8407 1.8892 3.3317 12.7675 7.3016 15.7841 7.1291 10.9833 40.4368 6.6360 9.7305 32.8922 49.5752 68.7406 57.5954 72.9516 21.3744 15.6909 105.7094 61.6408 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 -0.10 -0.02 -0.01 -0.10 -0.02 0.01 -0.10 0.12 0.02 -0.01 0.12 -0.02 -0.01 0.16 0.00 0.15 -0.09 0.00 -0.02 -0.27 0.00 0.18 0.02 0.00 -0.09 -0.05 0.00 -0.20 -0.11 -0.07 -0.04 -0.11 0.07 -0.04 -0.05 0.00 -0.20 0.23 0.07 -0.09 0.10 0.00 0.04 0.10 0.00 0.04 0.23 -0.07 -0.09 0.01 0.00 0.28 0.32 0.00 0.24 -0.39 0.00 0.32 0.00 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