Gaussian 09 GINC-KIMIK2031 CBGUSER 000138360 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 100.0776 0 1 AuxInfo=1/0/N:7,6,4,8,5,3,2,1/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s3;s4;s2s5;s3;s4;s4;s1;s5;s5;s6;s6;s6;s8;s8;s7;s7;s7;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24204.inp" -scrdir="/scratch/" chk=000138360.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 1 1 1 1 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 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 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 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 R22 R23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 3 5 12 8 23 24 4 6 9 7 10 11 8 13 14 15 16 17 20 21 22 18 19 1.4628 1.4544 1.0196 1.4375 1.0191 1.019 1.537 1.5281 1.0978 1.5234 1.0975 1.0973 1.5217 1.0948 1.0973 1.0945 1.0962 1.0966 1.0946 1.0942 1.0948 1.0965 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 5 8 8 23 1 1 1 4 4 6 3 3 3 7 7 10 1 1 1 8 8 13 3 3 3 15 15 16 4 4 4 20 20 21 2 2 2 5 5 18 1 1 1 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 7 7 7 7 7 7 8 8 8 8 8 8 5 12 12 23 24 24 4 6 9 6 9 9 7 10 11 10 11 11 8 13 14 13 14 14 15 16 17 16 17 17 20 21 22 21 22 22 5 18 19 18 19 19 110.7233 110.0474 109.9608 110.2047 109.8735 106.2603 111.3474 108.7982 109.7326 110.4357 107.557 108.9347 113.6271 110.1221 109.1791 108.8151 108.2704 106.5719 110.3325 112.2519 109.9529 106.6716 109.4635 108.0707 112.6567 112.1569 110.1757 108.8907 105.6663 106.9386 110.9301 111.5546 110.0607 108.4366 108.0135 107.7189 111.2245 109.241 109.0317 110.042 110.0606 107.1441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 5 5 5 12 12 12 3 3 3 12 12 12 23 23 23 24 24 24 1 1 1 6 6 6 9 9 9 1 1 1 4 4 4 9 9 9 3 3 3 10 10 10 11 11 11 1 1 1 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 6 9 4 6 9 8 13 14 8 13 14 5 18 19 5 18 19 7 10 11 7 10 11 7 10 11 15 16 17 15 16 17 15 16 17 20 21 22 20 21 22 20 21 22 2 18 19 2 18 19 2 18 19 177.6132 -60.4463 58.6485 -60.6115 61.329 -179.5762 -179.9157 61.2564 -59.0809 58.2582 -60.5697 179.093 -60.2864 61.3787 178.1654 -177.0484 -55.3832 61.4034 -59.9147 62.4417 179.1244 179.0986 -58.545 58.1377 60.3418 -177.3018 -60.6191 74.7404 -48.5438 -167.5413 -162.7669 73.9489 -45.0486 -44.8524 -168.1366 72.8659 -56.8121 64.1943 -176.2933 -179.8878 -58.8815 60.631 64.6571 -174.3366 -54.8241 178.7898 57.5924 -60.264 -59.0333 179.7693 61.9129 57.663 -63.5344 178.6092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3130 LenP2D= 11019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.37D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00217 0.00321 0.00364 0.00484 0.00803 0.00909 0.02299 0.03116 0.03620 0.03910 0.04442 0.04643 0.04834 0.05064 0.05508 0.05548 0.05601 0.05668 0.05715 0.05773 0.06333 0.08509 0.09137 0.09165 0.12213 0.12375 0.12676 0.12726 0.15519 0.15808 0.15984 0.16009 0.16019 0.16048 0.16059 0.16151 0.18354 0.19374 0.21867 0.22391 0.22814 0.25379 0.29556 0.29971 0.30285 0.30752 0.33554 0.33926 0.33948 0.34004 0.34066 0.34078 0.34095 0.34125 0.34255 0.34269 0.34281 0.34338 0.34784 0.37482 0.39054 0.40662 0.44329 0.44497 0.44655 RFO step: Lambda=-3.05055034D-08. 1 2 3 0.00143171 0.00000149 0.00000000 0.00000135 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A41 A42 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 2.80836 2.79364 1.94881 2.79106 1.93644 1.93398 2.92957 2.93748 2.09885 2.91450 2.09974 2.09436 2.91756 2.10689 2.09716 2.08881 2.09354 2.09100 2.09149 2.08601 2.08964 2.10640 2.09463 2.04278 1.93436 1.94776 1.98983 2.00306 1.95350 1.90750 1.98778 1.85412 1.93710 1.88299 1.88970 1.97706 1.89366 1.89626 1.91674 1.92176 1.85406 1.93020 2.00481 1.87691 1.88186 1.90359 1.86359 1.94228 1.92815 1.94046 1.88559 1.88294 1.88219 1.93537 1.91723 1.94645 1.88143 1.88151 1.90016 1.92799 2.00422 1.88100 1.88377 1.89915 1.86463 2.93340 -1.17237 0.90607 -1.08915 1.08826 -3.11649 -2.91910 1.22935 -0.84223 1.10981 -1.02493 -3.09651 -1.15238 0.98271 3.05812 2.84489 -1.30320 0.77220 -1.11764 1.01550 3.02411 2.95889 -1.19116 0.81745 0.89122 3.02437 -1.25021 0.94881 -1.14577 3.04830 3.11031 1.01573 -1.07339 -1.10928 3.07933 0.99022 -1.14277 0.93506 3.04339 3.02018 -1.18517 0.92315 0.98447 3.06231 -1.11256 -3.13796 0.94098 -1.07634 -0.93280 -3.13706 1.12881 1.08460 -1.11965 -3.13697 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00009 -0.00002 0.00018 -0.00008 -0.00007 -0.00005 -0.00003 -0.00001 -0.00011 0.00002 0.00004 -0.00012 -0.00002 -0.00002 -0.00001 0.00001 -0.00008 0.00007 -0.00003 -0.00005 -0.00010 -0.00003 -0.00010 0.00001 0.00004 0.00007 0.00004 0.00030 0.00000 0.00006 -0.00007 0.00005 -0.00010 0.00004 0.00013 0.00009 0.00011 -0.00004 -0.00015 -0.00015 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00005 -0.00007 0.00005 -0.00002 0.00007 0.00002 -0.00009 0.00021 -0.00005 -0.00024 0.00004 0.00014 0.00001 -0.00028 -0.00009 0.00014 0.00012 0.00012 0.00046 0.00057 0.00061 0.00044 0.00055 0.00059 -0.00112 -0.00113 -0.00114 -0.00109 -0.00110 -0.00110 -0.00085 -0.00086 -0.00094 -0.00140 -0.00140 -0.00149 -0.00025 -0.00016 -0.00023 -0.00037 -0.00028 -0.00035 -0.00038 -0.00029 -0.00036 -0.00129 -0.00118 -0.00119 -0.00120 -0.00109 -0.00111 -0.00127 -0.00116 -0.00118 0.00216 0.00193 0.00221 0.00199 0.00176 0.00204 0.00229 0.00206 0.00233 -0.00019 0.00005 -0.00023 -0.00018 0.00006 -0.00022 -0.00016 0.00008 -0.00020 -0.00006 -0.00010 0.00002 -0.00006 0.00001 0.00000 -0.00014 0.00000 0.00001 0.00009 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00006 -0.00004 0.00000 0.00003 0.00004 0.00001 0.00000 0.00002 -0.00005 0.00005 0.00005 -0.00002 -0.00021 0.00008 0.00013 -0.00013 0.00006 0.00009 0.00003 -0.00013 -0.00009 0.00001 0.00011 0.00007 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00009 0.00014 -0.00013 0.00005 -0.00013 -0.00003 0.00002 0.00017 -0.00005 -0.00003 -0.00003 -0.00009 -0.00001 0.00010 0.00000 0.00001 -0.00003 -0.00007 -0.00001 -0.00028 -0.00004 -0.00007 -0.00034 -0.00010 -0.00090 -0.00087 -0.00090 -0.00087 -0.00085 -0.00087 -0.00043 -0.00036 -0.00039 -0.00051 -0.00044 -0.00046 0.00020 0.00015 0.00011 0.00034 0.00029 0.00025 0.00028 0.00022 0.00018 0.00028 0.00006 0.00009 -0.00004 -0.00026 -0.00023 0.00001 -0.00021 -0.00018 0.00062 0.00070 0.00068 0.00075 0.00084 0.00081 0.00060 0.00068 0.00066 -0.00013 -0.00025 -0.00016 -0.00014 -0.00026 -0.00017 -0.00011 -0.00022 -0.00013 0.00007 -0.00001 0.00000 0.00012 -0.00007 -0.00007 -0.00020 -0.00003 0.00001 -0.00001 0.00002 0.00003 -0.00012 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00003 -0.00001 -0.00006 -0.00002 -0.00010 0.00003 -0.00001 0.00012 0.00009 0.00028 -0.00021 0.00015 0.00006 -0.00008 -0.00005 0.00013 0.00016 -0.00004 0.00002 -0.00003 -0.00004 -0.00008 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00004 0.00004 0.00007 -0.00008 0.00003 -0.00005 -0.00001 -0.00008 0.00038 -0.00010 -0.00027 0.00001 0.00005 0.00000 -0.00018 -0.00009 0.00015 0.00008 0.00006 0.00045 0.00029 0.00057 0.00037 0.00021 0.00049 -0.00202 -0.00201 -0.00204 -0.00196 -0.00195 -0.00198 -0.00128 -0.00122 -0.00132 -0.00191 -0.00184 -0.00195 -0.00005 -0.00001 -0.00012 -0.00003 0.00001 -0.00010 -0.00011 -0.00007 -0.00018 -0.00100 -0.00112 -0.00110 -0.00124 -0.00135 -0.00133 -0.00126 -0.00137 -0.00136 0.00277 0.00263 0.00288 0.00274 0.00260 0.00285 0.00288 0.00274 0.00299 -0.00032 -0.00019 -0.00038 -0.00032 -0.00020 -0.00039 -0.00027 -0.00015 -0.00034 2.80843 2.79363 1.94881 2.79118 1.93637 1.93391 2.92937 2.93745 2.09886 2.91449 2.09976 2.09439 2.91744 2.10687 2.09715 2.08879 2.09354 2.09098 2.09152 2.08598 2.08962 2.10633 2.09460 2.04267 1.93439 1.94775 1.98995 2.00315 1.95378 1.90729 1.98792 1.85418 1.93702 1.88294 1.88983 1.97722 1.89362 1.89628 1.91671 1.92172 1.85398 1.93018 2.00481 1.87687 1.88186 1.90360 1.86363 1.94232 1.92823 1.94038 1.88562 1.88289 1.88218 1.93529 1.91761 1.94635 1.88116 1.88152 1.90021 1.92799 2.00404 1.88090 1.88392 1.89923 1.86468 2.93385 -1.17208 0.90664 -1.08878 1.08847 -3.11600 -2.92112 1.22735 -0.84427 1.10784 -1.02687 -3.09849 -1.15366 0.98150 3.05679 2.84298 -1.30504 0.77025 -1.11769 1.01548 3.02398 2.95886 -1.19115 0.81735 0.89112 3.02429 -1.25039 0.94780 -1.14689 3.04720 3.10907 1.01438 -1.07472 -1.11054 3.07796 0.98886 -1.13999 0.93770 3.04627 3.02292 -1.18257 0.92600 0.98736 3.06505 -1.10957 -3.13827 0.94079 -1.07673 -0.93313 -3.13726 1.12842 1.08433 -1.11980 -3.13731 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.005729 0.001432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.605496e-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 R22 R23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 3 5 12 8 23 24 4 6 9 7 10 11 8 13 14 15 16 17 20 21 22 18 19 1.4861 1.4783 1.0313 1.477 1.0247 1.0234 1.5503 1.5544 1.1107 1.5423 1.1111 1.1083 1.5439 1.1149 1.1098 1.1054 1.1079 1.1065 1.1068 1.1039 1.1058 1.1147 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 5 8 8 23 1 1 1 4 4 6 3 3 3 7 7 10 1 1 1 8 8 13 3 3 3 15 15 16 4 4 4 20 20 21 2 2 2 5 5 18 1 1 1 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 7 7 7 7 7 7 8 8 8 8 8 8 5 12 12 23 24 24 4 6 9 6 9 9 7 10 11 10 11 11 8 13 14 13 14 14 15 16 17 16 17 17 20 21 22 21 22 22 5 18 19 18 19 19 117.0424 110.8306 111.5986 114.0087 114.7669 111.9275 109.2918 113.8912 106.2331 110.9879 107.8874 108.2718 113.277 108.4989 108.6474 109.8212 110.1085 106.23 110.5925 114.8669 107.5389 107.8228 109.0676 106.776 111.2847 110.475 111.1801 108.0365 107.8845 107.8417 110.8883 109.8492 111.5233 107.7977 107.8025 108.871 110.4657 114.8333 107.7731 107.932 108.813 106.8352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 5 5 5 12 12 12 3 3 3 12 12 12 23 23 23 24 24 24 1 1 1 6 6 6 9 9 9 1 1 1 4 4 4 9 9 9 3 3 3 10 10 10 11 11 11 1 1 1 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 6 9 4 6 9 8 13 14 8 13 14 5 18 19 5 18 19 7 10 11 7 10 11 7 10 11 15 16 17 15 16 17 15 16 17 20 21 22 20 21 22 20 21 22 2 18 19 2 18 19 2 18 168.0717 -67.1717 51.9138 -62.4039 62.3527 -178.5618 -167.252 70.4367 -48.2564 63.5872 -58.7241 -177.4172 -66.0265 56.3053 175.2171 163.0002 -74.668 44.2438 -64.0363 58.1838 173.2685 169.5317 -68.2482 46.8365 51.0634 173.2835 -71.6319 54.3626 -65.6479 174.6547 178.2074 58.1969 -61.5005 -63.5568 176.4327 56.7352 -65.4758 53.5753 174.3731 173.0436 -67.9053 52.8926 56.4061 175.4572 -63.7449 -179.7916 53.9141 -61.67 -53.4458 -179.7401 64.6758 62.143 -64.1513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 100.0776 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6.222395 1.550260 0.000000 1.478329 2.481867 2.528185 3.843936 0.000000 2.548736 5.562245 1.554450 2.558488 3.173865 0.000000 3.043183 6.422969 2.582954 1.542289 4.324721 3.941669 0.000000 2.484878 1.476966 3.853100 4.911861 1.543904 4.629113 5.083767 0.000000 2.089248 5.011885 1.110665 2.166699 2.689469 2.175425 2.737983 4.036379 0.000000 2.692514 6.435328 2.175086 1.111133 4.142541 2.851780 2.185279 5.055624 3.078155 0.000000 3.425605 7.123047 2.174932 1.108287 4.679533 2.679988 2.186839 5.884832 2.562002 1.775186 0.000000 1.031263 4.098563 2.088552 2.712322 2.090774 2.799995 3.417780 2.745883 2.966683 2.486423 3.682908 0.000000 2.194239 2.656947 2.959362 4.389115 1.114916 3.033246 5.149223 2.163419 3.223731 4.587345 5.096643 2.519805 0.000000 2.099011 2.743865 2.683085 4.048269 1.109769 3.415954 4.367693 2.175935 2.367819 4.607529 4.761940 2.978733 1.785741 0.000000 2.795973 5.021949 2.210328 3.527145 2.867212 1.105352 4.776136 4.345597 2.552197 3.839128 3.728426 3.124411 2.410701 3.051535 0.000000 2.869087 5.931049 2.201916 2.797318 3.640035 1.107854 4.286104 4.922953 3.101522 2.643388 2.957673 2.705020 3.399167 4.152054 1.790936 0.000000 3.498032 6.522915 2.209877 2.834065 4.136685 1.106508 4.207328 5.634219 2.506871 3.277377 2.503095 3.820618 4.015638 4.176441 1.788121 1.789657 0.000000 2.665490 2.192425 4.005706 4.818362 2.164672 5.086275 4.648547 1.114658 4.085397 5.026197 5.842712 3.021308 3.077015 2.513114 4.985270 5.432143 6.025227 0.000000 2.738724 2.099880 4.191426 5.101508 2.171631 4.833440 5.383323 1.108429 4.631091 5.000394 6.111633 2.566398 2.510773 3.086614 4.618932 4.875912 5.910164 1.785144 0.000000 3.528370 6.619143 2.893939 2.195635 4.580125 4.242320 1.106768 5.413930 2.604490 3.108182 2.516799 4.139897 5.431760 4.346889 4.981502 4.817047 4.341347 4.934890 5.907481 0.000000 2.664408 5.686423 2.783824 2.180213 3.850826 4.274092 1.103871 4.316356 2.980251 2.572176 3.097892 3.008812 4.796386 3.986403 4.957926 4.578887 4.774501 3.744894 4.592443 1.786148 0.000000 4.001693 7.402789 3.543811 2.202909 5.350610 4.755161 1.105788 6.018187 3.787174 2.501567 2.572625 4.191973 6.154656 5.458644 5.684333 4.942381 4.925019 5.527493 6.208727 1.787751 1.797472 0.000000 4.145821 1.024720 5.189450 6.457458 2.791265 5.810894 6.557099 2.112598 4.979493 6.831157 7.296556 4.666752 3.056745 2.628320 5.232115 6.345431 6.669545 2.535369 2.990397 6.581580 5.866315 7.580707 0.000000 4.575564 1.023417 5.884779 7.024716 3.392234 6.460253 7.159338 2.120206 5.964094 7.144928 7.974688 4.745315 3.535422 3.742129 5.939066 6.732459 7.457129 2.650445 2.368141 7.415461 6.335617 8.083124 1.697258 0.000000 3.2949097 0.8525913 0.7168592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3123 LenP2D= 10941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.87D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -346.964309388640 -347.040117777288 -0.075808388647 -347.220367606824 -0.180249829536 -347.221491180850 -0.001123574026 -347.223441387573 -0.001950206722 -347.223452362470 -0.000010974897 -347.223455761458 -0.000003398989 -347.223514163290 -0.000058401832 -347.223514229630 -0.000000066339 -347.223514244728 -0.000000015098 -347.223514253949 -0.000000009221 -347.223514254262 -0.000000000314 -347.223514254272 -0.000000000010 -347.223514254269 0.000000000003 -347.223514254 14 3.459766311139e+02 -1.615625165386e+03 5.181947014577e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21062883. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14499219e-02 1.49982701e-01 4.51910797e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001761648 0.016717413 0.012947603 0.025876220 -0.010997668 0.007690067 -0.011578848 -0.005753947 -0.012663567 0.001139989 0.002686931 0.002411761 0.014621524 0.006995500 -0.008684307 -0.012981986 -0.017815189 0.008682998 -0.001999248 0.004421826 -0.001898377 -0.012741629 0.012181469 -0.003193943 0.002756118 0.003329921 0.006598671 0.000738436 -0.003114290 -0.008362824 -0.003286727 -0.006281491 0.002171664 -0.001713224 0.001428325 -0.010377856 0.005411180 -0.011529474 0.001329332 -0.001905019 0.000800751 0.007202545 0.005594185 -0.002446843 0.001073823 0.001949388 0.001089254 -0.006576321 -0.006320251 -0.004905184 0.000714621 -0.012639812 0.012034321 -0.001537953 -0.001657740 -0.001920806 -0.007617109 0.000998349 0.002141955 0.007007944 0.005636026 0.002930609 -0.000564977 -0.007276712 0.003224381 -0.001240791 0.000171610 -0.004721104 0.011376313 0.010969819 -0.000496660 -0.006489316 0.025876220 0.007832246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -347.238065411296 -347.238079725461 -0.000014314165 -347.238079671456 0.000000054005 -347.238079842262 -0.000000170806 -347.238079849037 -0.000000006775 -347.238079849469 -0.000000000432 -347.238079849495 -0.000000000026 -347.238079849500 -0.000000000005 -347.238079850 8 3.453468763939e+02 -1.599313149027e+03 5.105220754888e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21061245. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.967494 -13.965974 -9.917974 -9.910977 -9.905682 -9.883082 -9.874888 -9.866919 -0.814230 -0.786093 -0.696875 -0.643203 -0.619986 -0.555295 -0.531189 -0.509920 -0.439809 -0.422312 -0.408016 -0.384251 -0.372340 -0.365467 -0.353537 -0.346683 -0.325756 -0.318565 -0.304899 -0.291864 -0.283737 -0.278676 -0.269749 -0.168243 -0.157139 0.062164 0.082577 0.096480 0.107740 0.108619 0.135593 0.135741 0.139858 0.143466 0.152818 0.164760 0.171976 0.179742 0.185310 0.188653 0.195382 0.202405 0.204198 0.213339 0.224597 0.232474 0.234549 0.249559 0.263733 0.291857 0.303323 0.309819 0.323262 0.326186 0.351436 0.358503 0.368962 0.375621 0.395146 0.411366 0.439144 0.456121 0.478784 0.502884 0.513088 0.537311 0.550187 0.617795 0.637897 0.702330 0.779740 0.822961 0.835218 0.895739 0.903713 0.948325 0.956891 0.970894 0.988107 0.996897 1.022129 1.048404 1.054296 1.068879 1.085405 1.094597 1.121114 1.149213 1.163937 1.173350 1.236052 1.241619 1.297722 1.378830 1.382552 1.541277 22.491220 22.554131 22.612155 22.642265 22.657866 22.676332 31.464279 31.525222 22.049002 22.050413 15.960702 15.959751 15.958853 15.958114 15.956710 15.957616 1.702025 1.804318 1.436952 1.405401 1.552383 1.416797 1.349235 1.294353 1.216284 1.093506 1.118981 1.215871 1.151261 1.063859 1.044613 1.229387 1.266447 1.186437 1.143691 1.142517 1.254235 1.123417 1.283086 1.608497 1.718722 1.228246 1.090521 1.076723 1.054009 1.060228 1.066587 1.072967 1.276778 1.273782 1.117252 1.225572 1.215842 1.059318 1.056643 1.069770 1.102162 1.188573 1.394190 1.201518 1.278868 1.288173 1.468713 1.345880 1.426450 1.484183 1.466227 1.354198 1.425914 1.639679 1.538307 1.514202 2.128843 1.821897 1.642816 1.910587 2.302790 2.519572 2.402193 2.335340 2.311728 2.032579 1.902400 1.841243 2.090577 2.216536 2.658578 2.360995 2.546970 3.002072 3.043387 3.175863 3.040187 3.006187 2.931549 2.954486 2.761458 2.693614 2.627868 2.635524 2.598584 2.580025 2.640249 2.645112 2.619993 2.571503 2.694245 2.979105 2.732171 2.737263 3.133778 3.566243 57.412900 57.410659 57.403962 57.382395 57.385235 57.377541 80.074025 80.073171 3.453468763939D+02 PT704.500S 2017-07-12T15:45:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N N C C C C C C H H H H H H H H H H H H H H H H -0.271705 -0.526373 -0.043992 -0.403460 -0.357435 -0.742552 -0.683576 -0.435280 0.212732 0.191335 0.198250 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0.67135 0.00488 -0.73007 -1.12904 -0.51161 -0.51613 -1.55383 0.91835 0.00406 0.16005 0.42372 0.21495 -0.32638 0.03539 -0.01276 -0.11681 0.09976 0.18868 0.01516 -0.00530 0.12561 -0.26481 -0.58795 0.01676 -0.04471 0.13991 0.10463 -0.04548 -0.02758 0.01622 0.03887 0.00561 -0.01102 -0.07194 -0.01262 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15935 0.83103 0.83045 0.76491 0.90050 1.20741 0.93845 0.09028 0.47126 0.11447 1.15929 0.83126 0.83035 0.75949 0.91316 1.21971 0.94670 0.17372 0.57702 0.16983 1.17442 0.81417 0.73423 0.53279 0.81919 0.84893 0.90082 0.00591 0.02124 0.17437 1.17432 0.81420 0.72616 0.61657 0.87765 0.87131 0.89892 0.13810 0.07760 0.18201 1.17435 0.81426 0.73504 0.59962 0.81008 0.90859 0.90491 0.02296 0.17655 0.18655 1.17427 0.81431 0.72557 0.68915 0.91772 0.87443 0.90880 0.24119 0.14455 0.22274 1.17425 0.81437 0.72505 0.68079 0.92716 0.86892 0.90634 0.22759 0.14910 0.21551 1.17436 0.81427 0.73207 0.61820 0.79964 0.90816 0.90697 0.05705 0.18971 0.19115 0.51755 0.29101 0.51327 0.30256 0.51398 0.29395 0.50657 0.26239 0.51255 0.28192 0.51597 0.29268 0.51170 0.26164 0.50978 0.28952 0.51004 0.27760 0.51291 0.28207 0.51635 0.29095 0.51118 0.28834 0.50727 0.24985 0.51163 0.28246 0.50333 0.23627 0.50340 0.22145 Mulliken charges: 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 N N C C C C C C H H H H H H H H H H H H H H H H -0.308096 -0.580527 -0.026070 -0.376859 -0.332926 -0.712733 -0.689076 -0.391585 0.191438 0.184170 0.192073 0.231043 0.205531 0.191347 0.226661 0.200694 0.212356 0.205026 0.192702 0.200485 0.242885 0.205912 0.260405 0.275143 0.00000 1.32339317e-01 1.14084099e-01 -6.08325731e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3364 0.2900 -0.0155 0.4444 -50.2240 -54.8928 -48.5765 6.3590 0.9471 0.0702 1.0071 -3.6617 2.6546 6.3590 0.9471 0.0702 24.1014 1.6413 0.6153 3.7272 24.1452 4.4402 8.3744 1.4247 0.5279 1.4342 -1500.8903 -492.5642 -113.6231 72.0752 -0.2558 -43.7685 -5.7178 -2.4887 0.9478 -347.3738 -263.8030 -102.0656 -4.5226 -4.4543 -9.3864 0 -347.2380798 4.932E-9 1.192E-5 0.7487603,-2.722398,1.9736376,4.7277428,0.7041261,0.0521692 C01 [X(C6H16N2)] 0.1323393 0.1140841 -0.0060833 @ -0.000002896 0.000005802 0.000008169 0.000021721 0.000024689 0.000021836 -0.000006888 -0.000031561 0.000010150 0.000029877 -0.000012302 0.000016887 0.000002977 0.000007551 -0.000012852 0.000000093 0.000015636 -0.000022093 0.000009319 -0.000008163 -0.000019226 -0.000038978 -0.000016017 -0.000011949 -0.000012290 0.000005608 -0.000001360 0.000011226 -0.000000258 -0.000000016 -0.000008058 -0.000001664 -0.000009476 0.000007155 0.000018720 0.000003157 -0.000004110 -0.000001245 0.000004547 0.000001596 0.000011148 -0.000003754 -0.000005632 -0.000003182 0.000000011 -0.000011032 -0.000005854 0.000006146 0.000004908 -0.000002927 0.000008388 0.000009147 -0.000002668 -0.000000503 0.000003225 0.000002370 0.000003391 0.000013495 0.000004041 0.000002776 -0.000010675 0.000015759 0.000005236 -0.000004185 -0.000004965 0.000006548 -0.000002091 -0.000005864 -0.000012126 -0.000007904 -0.000014656 -0.000003888 100.0776 AuxInfo=1/0/N:7,6,4,8,5,3,2,1/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s3;s4;s2s5;s3;s4;s4;s1;s5;s5;s6;s6;s6;s8;s8;s7;s7;s7;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000138360 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.0776 0 1 AuxInfo=1/0/N:7,6,4,8,5,3,2,1/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s3;s4;s2s5;s3;s4;s4;s1;s5;s5;s6;s6;s6;s8;s8;s7;s7;s7;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24806.inp" -scrdir="/scratch/" chk=000138360-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 000138360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 1 1 1 1 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 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 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 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| 0.000165 0.000035 0.039892 0.011472 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.125466e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 396.2061116683 112 256 112 33 33 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 24 24 24 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 0 0 0 100.0776 AuxInfo=1/0/N:7,6,4,8,5,3,2,1/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s3;s4;s2s5;s3;s4;s4;s1;s5;s5;s6;s6;s6;s8;s8;s7;s7;s7;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.783845 0.000000 1.486120 4.997961 0.000000 2.476725 6.222395 1.550260 0.000000 1.478329 2.481866 2.528185 3.843937 0.000000 2.548736 5.562244 1.554450 2.558488 3.173865 0.000000 3.043183 6.422969 2.582954 1.542288 4.324721 3.941669 0.000000 2.484878 1.476966 3.853100 4.911862 1.543904 4.629113 5.083767 0.000000 2.089247 5.011884 1.110664 2.166699 2.689469 2.175425 2.737982 4.036378 0.000000 2.692515 6.435328 2.175087 1.111133 4.142541 2.851781 2.185279 5.055625 3.078156 0.000000 3.425606 7.123047 2.174933 1.108287 4.679533 2.679989 2.186839 5.884832 2.562003 1.775186 0.000000 1.031264 4.098563 2.088552 2.712323 2.090775 2.799995 3.417780 2.745883 2.966683 2.486423 3.682908 0.000000 2.194239 2.656947 2.959362 4.389116 1.114916 3.033245 5.149222 2.163420 3.223730 4.587345 5.096644 2.519806 0.000000 2.099012 2.743865 2.683085 4.048270 1.109769 3.415954 4.367693 2.175934 2.367819 4.607529 4.761941 2.978734 1.785742 0.000000 2.795974 5.021948 2.210328 3.527146 2.867212 1.105352 4.776136 4.345597 2.552198 3.839129 3.728427 3.124412 2.410701 3.051536 0.000000 2.869087 5.931048 2.201915 2.797318 3.640034 1.107855 4.286104 4.922952 3.101522 2.643388 2.957673 2.705019 3.399166 4.152054 1.790936 0.000000 3.498033 6.522914 2.209877 2.834066 4.136685 1.106509 4.207328 5.634220 2.506872 3.277378 2.503096 3.820618 4.015637 4.176441 1.788122 1.789658 0.000000 2.665489 2.192425 4.005706 4.818362 2.164673 5.086274 4.648547 1.114658 4.085396 5.026197 5.842713 3.021308 3.077016 2.513114 4.985271 5.432142 6.025227 0.000000 2.738723 2.099879 4.191426 5.101508 2.171631 4.833439 5.383323 1.108429 4.631090 5.000395 6.111633 2.566398 2.510773 3.086614 4.618931 4.875911 5.910164 1.785144 0.000000 3.528370 6.619143 2.893939 2.195634 4.580125 4.242320 1.106767 5.413929 2.604490 3.108182 2.516799 4.139897 5.431760 4.346889 4.981503 4.817047 4.341348 4.934889 5.907481 0.000000 2.664408 5.686422 2.783824 2.180213 3.850826 4.274091 1.103871 4.316355 2.980250 2.572176 3.097892 3.008812 4.796386 3.986403 4.957926 4.578886 4.774501 3.744893 4.592443 1.786148 0.000000 4.001693 7.402789 3.543811 2.202908 5.350610 4.755161 1.105788 6.018187 3.787174 2.501567 2.572625 4.191973 6.154656 5.458644 5.684334 4.942381 4.925020 5.527493 6.208726 1.787750 1.797472 0.000000 4.145820 1.024720 5.189450 6.457458 2.791265 5.810894 6.557099 2.112598 4.979493 6.831157 7.296557 4.666753 3.056746 2.628320 5.232116 6.345430 6.669545 2.535369 2.990397 6.581580 5.866314 7.580707 0.000000 4.575564 1.023417 5.884779 7.024717 3.392235 6.460253 7.159338 2.120206 5.964094 7.144929 7.974688 4.745316 3.535423 3.742129 5.939067 6.732459 7.457129 2.650445 2.368142 7.415461 6.335617 8.083124 1.697257 0.000000 C6H16N2 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 0 0 0 100.0776 AuxInfo=1/0/N:7,6,4,8,5,3,2,1/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s3;s4;s2s5;s3;s4;s4;s1;s5;s5;s6;s6;s6;s8;s8;s7;s7;s7;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.2949098 0.8525913 0.7168592 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= 3240 NPrTT= 15792 LenC2= 3123 LenP2D= 10941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.87D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -346.996497436243 -347.066514457568 -0.070017021325 -347.234869204231 -0.168354746663 -347.235767388133 -0.000898183902 -347.237969948689 -0.002202560556 -347.237981711577 -0.000011762888 -347.237985848704 -0.000004137127 -347.238075565742 -0.000089717039 -347.238075642861 -0.000000077118 -347.238075662319 -0.000000019459 -347.238075671675 -0.000000009356 -347.238075671939 -0.000000000263 -347.238075671967 -0.000000000028 -347.238075671970 -0.000000000003 -347.238075672 14 3.453468312731e+02 -1.599313027004e+03 5.105220083905e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21061437. IVT= 57766 IEndB= 57766 NGot= 939524096 MDV= 919441375 LenX= 919441375 LenY= 919428390 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= 6328 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21062697. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.48D-15 1.33D-09 XBig12= 6.96D+01 1.97D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.48D-15 1.33D-09 XBig12= 3.79D+00 3.13D-01. 72 vectors produced by pass 2 Test12= 3.48D-15 1.33D-09 XBig12= 5.30D-03 8.26D-03. 72 vectors produced by pass 3 Test12= 3.48D-15 1.33D-09 XBig12= 6.31D-07 7.82D-05. 25 vectors produced by pass 4 Test12= 3.48D-15 1.33D-09 XBig12= 1.35D-11 4.12D-07. 3 vectors produced by pass 5 Test12= 3.48D-15 1.33D-09 XBig12= 4.56D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.94D-15 Solved reduced A of dimension 316 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.801 -0.009 76.597 0.196 -1.332 70.399 127.782 0.369 110.141 0.761 -3.294 119.600 (Enter /mnt/data/applications/G09/g09/l716.exe) PT557.500S 2017-07-12T15:47:55.000+02:00 -13.96751 -13.96597 -9.91798 -9.91097 -9.90568 -9.88308 -9.87489 -9.86692 -0.81423 -0.78609 -0.69687 -0.64320 -0.61999 -0.55529 -0.53119 -0.50992 -0.43981 -0.42231 -0.40802 -0.38425 -0.37234 -0.36547 -0.35354 -0.34668 -0.32576 -0.31856 -0.30490 -0.29187 -0.28374 -0.27868 -0.26975 -0.16824 -0.15715 0.06216 0.08258 0.09648 0.10774 0.10862 0.13559 0.13574 0.13985 0.14347 0.15282 0.16476 0.17197 0.17973 0.18531 0.18865 0.19538 0.20241 0.20420 0.21334 0.22460 0.23247 0.23455 0.24957 0.26373 0.29186 0.30332 0.30982 0.32325 0.32619 0.35144 0.35853 0.36896 0.37563 0.39515 0.41137 0.43914 0.45612 0.47878 0.50288 0.51309 0.53731 0.55018 0.61779 0.63787 0.70231 0.77973 0.82294 0.83521 0.89574 0.90372 0.94833 0.95689 0.97090 0.98811 0.99690 1.02213 1.04841 1.05429 1.06888 1.08541 1.09459 1.12112 1.14922 1.16393 1.17336 1.23605 1.24162 1.29772 1.37884 1.38256 1.54126 22.49122 22.55413 22.61216 22.64226 22.65786 22.67634 31.46428 31.52521 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 22 23 24 N N C C C C C C H H H H H H H H H H H H H H H H -0.308169 -0.580512 -0.026154 -0.376644 -0.332811 -0.712731 -0.689188 -0.391625 0.191448 0.184145 0.192029 0.231053 0.205514 0.191316 0.226657 0.200702 0.212351 0.205051 0.192695 0.200496 0.242905 0.205928 0.260402 0.275142 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 -0.077116 -0.044967 0.165293 -0.000470 0.064019 -0.073021 -0.039859 0.006121 0.00000 1.40918096e-01 -1.02856768e-01 9.41650189e-03 9.58010501e+01 -8.94403152e-03 7.65973720e+01 1.96363723e-01 -1.33230933e+00 7.03988722e+01 -9.5818 -7.6303 -0.0008 -0.0008 -0.0005 7.7604 53.9741 62.6459 100.6279 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 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