Gaussian 09 GINC-KIMIK2029 CBGUSER 000198567 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 104.0663 0 1 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/CRV:6.2,8.1/rA:20O1NN2CCCCCHHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13074.inp" -scrdir="/scratch/" chk=000198567.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 000198567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 3 3 5 8 5 6 9 10 11 12 7 13 14 15 16 17 18 19 20 1.2052 1.3277 1.4905 1.4851 1.5369 1.5341 1.1069 1.1091 1.1158 1.1122 1.5264 1.1085 1.1079 1.0963 1.0966 1.0961 1.1011 1.1075 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 1 5 5 5 6 6 9 2 2 2 4 4 11 4 4 4 7 7 13 6 6 6 15 15 16 2 2 2 18 18 19 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 8 8 2 6 9 10 9 10 10 4 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 117.8153 124.9402 117.1871 118.7468 110.8733 110.4786 109.8033 110.0573 110.0354 105.4578 111.1759 109.0023 108.7815 110.0952 110.8879 106.7758 111.4577 109.9466 110.0988 109.5791 109.6583 105.9501 111.1573 111.6738 111.7957 107.2763 107.3593 107.3327 110.7825 110.0049 111.2267 107.7947 108.9837 107.9404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 3 3 3 8 8 8 3 3 3 5 5 5 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 4 4 4 13 13 13 14 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 3 3 5 5 5 5 5 5 8 8 8 8 8 8 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 1 1 4 11 12 4 11 12 18 19 20 18 19 20 2 11 12 2 11 12 2 11 12 7 13 14 7 13 14 7 13 14 15 16 17 15 16 17 15 16 17 -178.0231 -0.8628 96.9177 -24.623 -140.6975 -80.4655 157.9939 41.9193 116.6276 -2.4525 -121.9952 -66.1959 174.7239 55.1812 179.7603 -59.3393 58.6024 57.4692 178.3696 -63.6887 -58.4351 62.4652 -179.593 -179.863 58.4223 -57.9431 -57.327 -179.0416 64.593 58.4684 -63.2463 -179.6117 -179.6658 -59.8984 60.3791 -57.7383 62.0291 -177.6934 58.1598 177.9272 -61.7953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 120 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= 2520 LenP2D= 9034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.87D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00224 0.00293 0.00305 0.00381 0.00758 0.03478 0.03535 0.03598 0.04080 0.04834 0.04862 0.05273 0.05514 0.05544 0.07249 0.07341 0.08088 0.08350 0.09656 0.12076 0.12197 0.12685 0.15024 0.15656 0.15994 0.16000 0.16085 0.16769 0.21704 0.22110 0.22673 0.24013 0.25973 0.29207 0.29452 0.30443 0.32156 0.32337 0.32699 0.32763 0.32804 0.32876 0.32989 0.33216 0.33606 0.33711 0.34071 0.34125 0.34226 0.35188 0.46058 0.56971 0.79169 RFO step: Lambda=-3.42291304D-08. 1 2 0.00080709 0.00000047 0.00000058 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.43399 2.62448 2.78232 2.78063 2.92209 2.92176 2.09502 2.09306 2.08759 2.09618 2.91724 2.09511 2.09635 2.08835 2.08993 2.09047 2.08506 2.08502 2.09028 2.01139 2.13942 2.13222 2.00457 1.94766 1.92149 1.90407 1.90502 1.91646 1.86743 1.98359 1.85012 1.90507 1.92365 1.91243 1.88586 1.96484 1.90766 1.90924 1.91173 1.91070 1.85651 1.94273 1.93802 1.93879 1.88111 1.88112 1.87937 1.91348 1.87864 1.94786 1.92939 1.90559 1.88882 -3.10369 0.01938 1.96142 -0.15400 -2.18138 -1.16174 3.00602 0.97865 2.44638 0.34686 -1.72326 -0.71501 -2.81453 1.39855 -3.13316 -1.05939 1.01369 1.03186 3.10563 -1.10447 -1.01243 1.06133 3.13442 -3.13936 1.01526 -1.01098 -1.01166 -3.14023 1.11671 1.03030 -1.09827 -3.12451 -3.14035 -1.04452 1.04648 -1.01408 1.08175 -3.11044 1.01529 3.11112 -1.08107 -0.00003 -0.00005 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00006 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00005 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00005 0.00003 0.00002 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00004 0.00007 -0.00005 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00010 0.00000 -0.00008 -0.00006 -0.00003 0.00008 0.00006 0.00017 0.00049 0.00044 0.00042 0.00037 0.00032 0.00031 -0.00159 -0.00157 -0.00161 -0.00146 -0.00145 -0.00149 0.00002 0.00012 0.00009 0.00004 0.00014 0.00011 0.00003 0.00013 0.00010 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00010 0.00009 0.00010 0.00009 0.00007 0.00009 0.00009 0.00008 0.00009 0.00007 0.00006 0.00008 -0.00001 -0.00018 0.00001 -0.00002 -0.00007 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00006 0.00018 -0.00023 0.00004 0.00009 -0.00009 0.00000 0.00000 0.00002 -0.00002 -0.00019 0.00012 -0.00009 0.00015 0.00005 -0.00005 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00008 0.00009 0.00007 -0.00014 -0.00001 0.00007 -0.00003 0.00017 -0.00010 -0.00025 -0.00022 -0.00030 -0.00046 -0.00043 0.00019 0.00036 0.00017 0.00041 0.00058 0.00039 -0.00073 -0.00059 -0.00053 -0.00073 -0.00059 -0.00053 -0.00065 -0.00051 -0.00045 -0.00044 -0.00040 -0.00039 -0.00049 -0.00045 -0.00045 -0.00051 -0.00047 -0.00046 -0.00097 -0.00093 -0.00095 -0.00099 -0.00096 -0.00097 -0.00099 -0.00095 -0.00097 -0.00007 -0.00013 -0.00001 -0.00004 -0.00010 0.00002 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00002 -0.00001 0.00001 0.00021 -0.00021 0.00005 0.00005 -0.00008 0.00001 0.00000 0.00004 -0.00003 -0.00015 0.00019 -0.00013 0.00013 0.00001 -0.00005 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00009 -0.00001 -0.00021 -0.00004 0.00015 0.00003 0.00034 0.00039 0.00018 0.00020 0.00007 -0.00014 -0.00012 -0.00139 -0.00121 -0.00144 -0.00105 -0.00087 -0.00110 -0.00071 -0.00047 -0.00044 -0.00069 -0.00045 -0.00042 -0.00062 -0.00038 -0.00035 -0.00033 -0.00030 -0.00029 -0.00040 -0.00036 -0.00036 -0.00041 -0.00037 -0.00037 -0.00088 -0.00086 -0.00086 -0.00090 -0.00088 -0.00088 -0.00091 -0.00089 -0.00090 2.43391 2.62434 2.78232 2.78059 2.92199 2.92177 2.09503 2.09306 2.08761 2.09619 2.91722 2.09512 2.09635 2.08835 2.08993 2.09048 2.08510 2.08504 2.09027 2.01140 2.13963 2.13201 2.00462 1.94772 1.92141 1.90407 1.90502 1.91650 1.86740 1.98344 1.85031 1.90494 1.92379 1.91244 1.88582 1.96485 1.90766 1.90925 1.91170 1.91072 1.85650 1.94274 1.93804 1.93881 1.88112 1.88109 1.87935 1.91350 1.87873 1.94785 1.92918 1.90555 1.88897 -3.10367 0.01972 1.96181 -0.15382 -2.18118 -1.16167 3.00589 0.97853 2.44498 0.34565 -1.72470 -0.71606 -2.81540 1.39745 -3.13387 -1.05986 1.01325 1.03117 3.10518 -1.10490 -1.01305 1.06095 3.13407 -3.13969 1.01496 -1.01127 -1.01206 -3.14060 1.11636 1.02989 -1.09864 -3.12487 -3.14123 -1.04538 1.04561 -1.01498 1.08087 -3.11132 1.01437 3.11022 -1.08197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000013 0.003080 0.000807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.540915e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 3 3 5 8 5 6 9 10 11 12 7 13 14 15 16 17 18 19 20 1.288 1.3888 1.4723 1.4714 1.5463 1.5461 1.1086 1.1076 1.1047 1.1093 1.5437 1.1087 1.1093 1.1051 1.1059 1.1062 1.1034 1.1033 1.1061 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 5 1 5 5 5 6 6 9 2 2 2 4 4 11 4 4 4 7 7 13 6 6 6 15 15 16 2 2 2 18 18 19 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 8 8 2 6 9 10 9 10 10 4 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 115.244 122.5798 122.1673 114.8532 111.593 110.093 109.095 109.1497 109.805 106.9957 113.6513 106.0039 109.1527 110.2173 109.5744 108.052 112.5773 109.3008 109.3915 109.5341 109.4749 106.3704 111.3104 111.0405 111.0846 107.7796 107.7801 107.6797 109.6344 107.6381 111.6043 110.5456 109.1822 108.2216 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 3 3 3 8 8 8 3 3 3 5 5 5 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 4 4 4 13 13 13 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 3 3 5 5 5 5 5 5 8 8 8 8 8 8 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 1 1 4 11 12 4 11 12 18 19 20 18 19 20 2 11 12 2 11 12 2 11 12 7 13 14 7 13 14 7 13 14 15 16 17 15 16 17 15 16 -177.8284 1.1105 112.3808 -8.8238 -124.9838 -66.5629 172.2325 56.0725 140.167 19.8733 -98.7353 -40.9669 -161.2605 80.1309 -179.5167 -60.6985 58.0804 59.1213 177.9395 -63.2816 -58.0082 60.81 179.5889 -179.8719 58.1699 -57.925 -57.964 -179.9222 63.9829 59.032 -62.9262 -179.0211 -179.9287 -59.8465 59.9587 -58.1027 61.9795 -178.2152 58.1716 178.2538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.0663 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/CRV:6.2,8.1/rA:20O1NN2CCCCCHHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.180481 0.000000 1.205182 1.327733 0.000000 4.331806 2.497735 3.307837 0.000000 3.523323 1.490548 2.414860 1.536863 0.000000 5.742813 3.852957 4.632592 1.534075 2.528916 0.000000 6.766030 5.026609 5.743925 2.529132 3.889735 1.526408 0.000000 2.762615 1.485067 2.495366 3.254701 2.539666 4.611871 5.641752 0.000000 4.567499 2.742460 3.735059 1.106860 2.185719 2.177893 2.759623 2.972502 0.000000 4.083482 2.740424 3.135604 1.109089 2.178756 2.179285 2.769209 3.665269 1.763407 0.000000 3.716007 2.133046 2.521377 2.187556 1.115824 2.775973 4.195288 3.443162 3.109664 2.539201 0.000000 4.244909 2.127482 3.239348 2.194944 1.112192 2.780796 4.201794 2.677738 2.566156 3.109558 1.788411 0.000000 5.873790 4.148553 4.698476 2.177735 2.762529 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0.37126 -0.35373 -0.37754 -0.00611 0.45780 1.04898 -0.93510 0.91055 0.71307 0.37710 0.12455 0.03615 -0.38128 0.36585 0.16288 0.17733 -0.08775 0.20722 0.08734 0.03711 0.04647 -0.21261 0.21035 -0.27949 -0.26449 0.22634 0.25251 0.31976 0.21188 -0.25809 0.10903 0.48954 0.34622 0.43214 -0.43299 0.32368 -0.32347 0.07881 0.07547 -1.48814 0.25098 -0.38329 -0.66202 -0.08837 -0.05862 1.56730 0.71451 0.05354 0.27328 -0.62379 0.79369 0.11252 -1.17195 -0.70887 0.00090 -0.02753 -0.32695 0.03366 -0.06771 -0.16545 0.09805 0.03077 0.00104 0.01601 0.00900 0.01004 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13255 0.85905 0.97876 0.89684 0.97779 1.14507 1.24515 0.20746 0.39212 0.42605 1.15939 0.83084 0.85061 0.64578 0.98966 1.04107 0.99965 0.14369 0.21970 0.17263 1.16016 0.82989 0.94374 0.78432 0.93949 0.84861 1.01027 0.04993 0.17306 0.22102 1.17429 0.81425 0.72800 0.59529 0.86190 0.90416 0.89768 0.04439 0.17800 0.15051 1.17435 0.81420 0.73526 0.63516 0.76036 0.92234 0.94005 0.02558 0.16438 0.17415 1.17428 0.81431 0.72472 0.60012 0.85718 0.90294 0.90362 0.05025 0.15512 0.15662 1.17422 0.81436 0.72622 0.67603 0.90270 0.91116 0.90654 0.18506 0.20669 0.19681 1.17420 0.81446 0.73123 0.69616 0.95108 0.92238 0.82853 0.20435 0.19594 0.13741 0.51454 0.28960 0.51078 0.26648 0.50555 0.25354 0.51077 0.28735 0.51355 0.28294 0.51430 0.29067 0.51474 0.26277 0.51406 0.26685 0.51466 0.27146 0.51023 0.24908 0.50038 0.22956 0.51129 0.25147 3.3119 -2.8228 2.0144 4.7953 -59.1399 -49.6902 -51.2466 6.3270 -6.6216 2.0628 -5.7810 3.6687 2.1123 6.3270 -6.6216 2.0628 31.8973 17.9737 37.6581 1.4926 -11.7070 26.6003 4.0491 3.1360 13.4145 -5.3105 -1695.3026 -197.2827 -238.3933 55.0029 -139.4915 14.0547 19.9902 -92.2633 23.4907 -311.5642 -318.0734 -81.0418 20.1321 -35.1052 8.2931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0663 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/CRV:6.2,8.1/rA:20O1NN2CCCCCHHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.256419 0.000000 1.288010 1.388814 0.000000 4.535771 2.526958 3.485431 0.000000 3.576841 1.472342 2.416757 1.546302 0.000000 5.916468 3.884002 4.753651 1.546127 2.557582 0.000000 7.037983 5.096051 5.965984 2.570283 3.940878 1.543735 0.000000 2.723524 1.471448 2.508940 3.228931 2.576779 4.650750 5.667881 0.000000 4.827461 2.793041 3.972364 1.108638 2.190434 2.178110 2.794163 2.951878 0.000000 4.346600 2.768603 3.386215 1.107600 2.176783 2.185804 2.812428 3.552073 1.781489 0.000000 3.667662 2.070029 2.383791 2.189078 1.104703 2.813887 4.250249 3.443147 3.105969 2.521452 0.000000 4.247258 2.114211 3.175420 2.184216 1.109250 2.784786 4.225707 2.838156 2.546046 3.094382 1.791718 0.000000 5.991101 4.156647 4.751680 2.180105 2.780957 1.108686 2.181021 5.191582 3.092695 2.534275 2.581177 3.105261 0.000000 6.335918 4.161925 5.172635 2.181763 2.780670 1.109339 2.180743 4.792919 2.533820 3.099088 3.141018 2.546564 1.775699 0.000000 7.994646 6.023551 6.865023 3.533275 4.753459 2.200991 1.105106 6.652316 3.810255 3.826301 4.936462 4.905491 2.525673 2.525516 0.000000 6.969051 5.267857 5.958160 2.836608 4.269844 2.198217 1.105946 5.904756 3.156936 2.627379 4.470507 4.796693 2.546945 3.107491 1.786276 0.000000 7.269521 5.272294 6.301143 2.838284 4.269927 2.198988 1.106227 5.555651 2.608776 3.178956 4.817661 4.453587 3.108095 2.546934 1.786509 1.786044 0.000000 3.660179 2.115101 3.320483 3.424479 2.752005 4.633964 5.683333 1.103365 3.003573 4.037341 3.721366 2.570708 5.271457 4.521137 6.585955 6.115042 5.477775 0.000000 2.282667 2.089591 2.584874 4.249280 3.441973 5.689198 6.732197 1.103345 4.035037 4.449258 4.131285 3.702328 6.144880 5.842143 7.723289 6.909188 6.640013 1.813637 0.000000 3.246962 2.141782 3.113126 3.162823 3.043185 4.640952 5.387247 1.106127 2.646290 3.304622 3.966282 3.460398 5.305332 4.918545 6.437509 5.516805 5.143971 1.800820 1.790009 0.000000 5.1949853 0.7623361 0.7235789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 2510 LenP2D= 8999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.30D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -381.655450218605 -381.716133703834 -0.060683485229 -381.727705433924 -0.011571730091 -381.503997806697 0.223707627228 -381.867073202393 -0.363075395696 -381.878732920147 -0.011659717754 -381.880156159908 -0.001423239761 -381.880207114951 -0.000050955043 -381.880209499902 -0.000002384951 -381.880190792567 0.000018707335 -381.880190665672 0.000000126894 -381.880190829538 -0.000000163866 -381.880190847644 -0.000000018106 -381.880190849198 -0.000000001554 -381.880190849216 -0.000000000018 -381.880190849219 -0.000000000003 -381.880190849 16 3.804635686695e+02 -1.654057904680e+03 5.099264140506e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15908470. IVT= 52286 IEndB= 52286 NGot= 939524096 MDV= 924563281 LenX= 924563281 LenY= 924552024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30299743e+00 -1.11058465e+00 7.92531409e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.104230450 0.031471650 0.030911346 0.022977028 -0.041603648 0.030512220 0.087921811 -0.000368984 -0.060427644 -0.000197665 0.000580206 -0.001046913 -0.008123202 0.005420729 -0.006568720 0.000869869 -0.001438424 -0.001439466 0.006442475 0.000513251 0.000159618 -0.008713519 0.002463064 0.002121580 0.000732762 -0.002251367 0.000949810 -0.000422932 -0.001417998 -0.002486911 -0.004375842 0.001499732 0.006689371 -0.001229591 0.003478179 0.001462450 -0.001047008 0.000500994 -0.000240887 -0.000641629 -0.000979050 0.000625322 0.006017577 -0.001385442 -0.001103741 -0.001314431 0.005844034 -0.001410771 -0.001607800 -0.001733656 0.006225033 0.001097984 -0.002728719 -0.001280818 0.002877576 0.001738636 -0.004327160 0.002966985 0.000396814 0.000676281 0.104230450 0.021573928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -381.893613626094 -381.893680652036 -0.000067025943 -381.893675660659 0.000004991377 -381.893680750032 -0.000005089373 -381.893752384652 -0.000071634620 -381.893752389013 -0.000000004361 -381.893752421235 -0.000000032222 -381.893752432309 -0.000000011074 -381.893752441870 -0.000000009561 -381.893752442764 -0.000000000894 -381.893752442771 -0.000000000007 -381.893752442773 -0.000000000002 -381.893752443 12 3.800759597113e+02 -1.643521437061e+03 5.049506381717e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15907506. IVT= 52286 IEndB= 52286 NGot= 939524096 MDV= 924563281 LenX= 924563281 LenY= 924552024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.765992 -14.100409 -14.063563 -9.945684 -9.936047 -9.907958 -9.905663 -9.891418 -1.028892 -0.873925 -0.732946 -0.684736 -0.674017 -0.600295 -0.534816 -0.518575 -0.452972 -0.448490 -0.430131 -0.422517 -0.385148 -0.377699 -0.366515 -0.355840 -0.347397 -0.324669 -0.319275 -0.307767 -0.301831 -0.293888 -0.220657 -0.178822 -0.081959 0.069678 0.075148 0.079195 0.092526 0.104158 0.112541 0.130937 0.138048 0.142496 0.155222 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1.788921 1.596835 1.419809 1.728585 1.461770 1.526322 1.399238 1.370356 1.256201 1.943985 1.450866 1.937995 1.770499 2.514251 2.283694 1.845498 2.261757 2.266808 2.324399 2.040988 2.047105 2.159770 2.397824 2.170924 2.503033 2.374856 2.407462 2.300549 3.016391 3.028963 2.891244 2.738071 3.094254 3.034813 2.449637 2.624767 2.568871 2.523412 2.636962 2.640766 2.631392 3.237298 2.565248 2.794502 2.759524 3.678637 3.140245 4.798352 57.411527 57.397588 57.405428 57.389599 57.372088 80.091746 80.059249 105.848961 3.800759597113D+02 PT770.300S Fri Nov 3 11:51:49 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C H H H H H H H H H H H H -0.260829 -0.053020 0.039507 -0.348474 -0.345842 -0.339163 -0.699787 -0.655739 0.195860 0.222739 0.240908 0.201879 0.203506 0.195025 0.222494 0.219091 0.213877 0.240683 0.270056 0.237230 0.00000 -9.90796 -9.90566 -9.89142 -1.02889 -0.87393 -0.73295 -0.68474 -0.67402 -0.60029 -0.53482 -0.51857 -0.45297 -0.44849 -0.43013 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0.24284 0.12243 -1.64392 0.38665 -0.21627 -0.33985 0.47981 0.51397 -0.69376 0.12172 1.38841 -0.69588 -0.61654 0.06503 0.83935 0.65953 -0.23027 -0.33390 0.03058 0.05896 0.23855 -0.07842 -0.16373 0.07460 0.04493 0.00494 0.01961 0.00928 0.01872 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13272 0.85895 0.98624 0.92960 0.93593 1.08839 1.27721 0.22849 0.40593 0.44995 1.15942 0.83085 0.84952 0.66870 0.97395 1.06421 0.97037 0.12413 0.27940 0.12481 1.16051 0.82961 0.96218 0.84344 0.88489 0.80504 0.99337 0.04805 0.20131 0.22652 1.17431 0.81427 0.72702 0.60662 0.85666 0.90878 0.89153 0.04081 0.17704 0.14283 1.17432 0.81423 0.73562 0.62631 0.76457 0.93449 0.93691 0.02054 0.18812 0.16676 1.17430 0.81432 0.72418 0.60900 0.84861 0.90608 0.89746 0.04840 0.16377 0.15227 1.17426 0.81438 0.72488 0.68661 0.89440 0.90919 0.89769 0.18163 0.21287 0.19138 1.17421 0.81448 0.73419 0.69316 0.95923 0.92833 0.81522 0.20579 0.19742 0.11488 0.51409 0.28643 0.51163 0.27476 0.50941 0.24564 0.51201 0.27914 0.51342 0.28405 0.51352 0.29254 0.51091 0.26851 0.51045 0.27429 0.51064 0.27920 0.50935 0.25971 0.50065 0.22823 0.50784 0.24558 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C H H H H H H H H H H H H -0.293412 -0.045346 0.045078 -0.339864 -0.361886 -0.338392 -0.687285 -0.636911 0.199481 0.213619 0.244945 0.208849 0.202533 0.193942 0.220584 0.215266 0.210169 0.230939 0.271118 0.246574 0.00000 1.47146417e+00 -9.36025763e-01 8.88908334e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7401 -2.3791 2.2594 4.9753 -61.2429 -49.1661 -51.9577 5.3870 -7.7787 1.4518 -7.1206 4.9561 2.1645 5.3870 -7.7787 1.4518 45.7836 24.1231 42.2141 1.6334 -8.4920 31.6696 7.4215 5.4338 14.0906 -4.7187 -1815.0083 -165.0413 -271.2100 52.4901 -170.9330 6.8740 13.5755 -113.9315 17.9289 -317.1089 -347.1768 -77.3069 17.6191 -38.3702 7.7451 0 -381.8937524 2.44E-9 1.642E-5 -5.2940166,3.6847378,1.6092788,4.005068,-5.7832903,1.0793812 C01 [X(C5H12N2O1)] 1.4714642 -0.9360258 0.8889083 @ 0.000027395 0.000012973 -0.000013919 -0.000048103 0.000056511 -0.000014818 0.000000520 -0.000041513 0.000040873 -0.000029210 -0.000009683 -0.000014836 0.000027550 0.000028825 0.000016305 0.000011432 -0.000005062 0.000013815 -0.000001036 0.000000928 -0.000011389 0.000024670 0.000009724 -0.000004076 -0.000009825 -0.000009586 0.000002280 -0.000001970 -0.000001836 0.000003649 0.000006427 -0.000002305 -0.000012352 -0.000011264 0.000001124 -0.000005524 -0.000002081 0.000008233 -0.000000996 0.000002914 -0.000000108 -0.000009044 0.000001718 -0.000008598 0.000005276 0.000001821 0.000000312 0.000004046 -0.000003897 -0.000002762 0.000010673 0.000000264 -0.000013888 -0.000006805 -0.000008145 -0.000014564 -0.000003470 0.000010820 -0.000008725 0.000000312 104.0663 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/CRV:6.2,8.1/rA:20O1NN2CCCCCHHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000198567 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 104.0663 0 1 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/CRV:6.2,8.1/rA:20O1NN2CCCCCHHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6396.inp" -scrdir="/scratch/" chk=000198567-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 000198567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 2 2 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| 0.000142 0.000042 0.027349 0.008941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.093925e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 376.6010813492 104 240 104 32 32 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 0 104.0663 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/CRV:6.2,8.1/rA:20O1NN2CCCCCHHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.256419 0.000000 1.288011 1.388814 0.000000 4.535771 2.526959 3.485431 0.000000 3.576842 1.472343 2.416757 1.546302 0.000000 5.916468 3.884002 4.753650 1.546127 2.557581 0.000000 7.037982 5.096051 5.965984 2.570283 3.940877 1.543734 0.000000 2.723524 1.471448 2.508940 3.228931 2.576779 4.650750 5.667881 0.000000 4.827462 2.793041 3.972364 1.108638 2.190434 2.178110 2.794162 2.951879 0.000000 4.346601 2.768604 3.386215 1.107599 2.176783 2.185803 2.812428 3.552073 1.781489 0.000000 3.667662 2.070029 2.383790 2.189079 1.104702 2.813887 4.250248 3.443147 3.105969 2.521451 0.000000 4.247258 2.114211 3.175419 2.184216 1.109250 2.784786 4.225706 2.838155 2.546046 3.094382 1.791718 0.000000 5.991101 4.156647 4.751679 2.180104 2.780957 1.108685 2.181020 5.191581 3.092695 2.534274 2.581177 3.105261 0.000000 6.335918 4.161925 5.172635 2.181763 2.780669 1.109339 2.180742 4.792918 2.533819 3.099087 3.141018 2.546563 1.775699 0.000000 7.994646 6.023551 6.865022 3.533274 4.753459 2.200991 1.105106 6.652315 3.810255 3.826301 4.936462 4.905491 2.525672 2.525516 0.000000 6.969052 5.267858 5.958160 2.836608 4.269844 2.198218 1.105946 5.904756 3.156936 2.627379 4.470507 4.796693 2.546945 3.107491 1.786275 0.000000 7.269521 5.272294 6.301142 2.838284 4.269927 2.198989 1.106228 5.555651 2.608776 3.178956 4.817661 4.453586 3.108095 2.546935 1.786509 1.786044 0.000000 3.660180 2.115101 3.320484 3.424479 2.752005 4.633964 5.683332 1.103365 3.003573 4.037341 3.721366 2.570709 5.271457 4.521137 6.585954 6.115042 5.477775 0.000000 2.282667 2.089590 2.584874 4.249280 3.441973 5.689197 6.732197 1.103345 4.035037 4.449258 4.131285 3.702328 6.144880 5.842143 7.723289 6.909188 6.640013 1.813637 0.000000 3.246963 2.141783 3.113127 3.162823 3.043185 4.640953 5.387247 1.106127 2.646291 3.304623 3.966282 3.460398 5.305332 4.918545 6.437509 5.516806 5.143971 1.800820 1.790008 0.000000 C5H12N2O 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 0 104.0663 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/CRV:6.2,8.1/rA:20O1NN2CCCCCHHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 5.1949851 0.7623362 0.7235789 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= 2510 LenP2D= 8999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.30D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -381.656361078847 -381.698131508718 -0.041770429871 -381.676950302819 0.021181205899 -381.443755738500 0.233194564319 -381.443700098818 0.000055639682 -381.643378089090 -0.199677990273 -381.742007342808 -0.098629253718 -381.623804505241 0.118202837567 -381.735307884626 -0.111503379385 -381.880809066732 -0.145501182106 -381.889745859916 -0.008936793184 -381.893594312071 -0.003848452155 -381.893742805899 -0.000148493828 -381.893748922702 -0.000006116803 -381.893749517924 -0.000000595222 -381.893749522136 -0.000000004212 -381.893749523866 -0.000000001730 -381.893749523914 -0.000000000048 -381.893749523907 0.000000000006 -381.893749524 19 3.800759242847e+02 -1.643521381516e+03 5.049506263586e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15907682. IVT= 52462 IEndB= 52462 NGot= 939524096 MDV= 924563105 LenX= 924563105 LenY= 924551848 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15904170. 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= 3.66D-15 1.59D-09 XBig12= 1.70D+02 1.03D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.66D-15 1.59D-09 XBig12= 2.34D+02 4.19D+00. 60 vectors produced by pass 2 Test12= 3.66D-15 1.59D-09 XBig12= 5.92D-01 9.39D-02. 60 vectors produced by pass 3 Test12= 3.66D-15 1.59D-09 XBig12= 1.93D-04 2.27D-03. 26 vectors produced by pass 4 Test12= 3.66D-15 1.59D-09 XBig12= 9.44D-09 1.64D-05. 3 vectors produced by pass 5 Test12= 3.66D-15 1.59D-09 XBig12= 5.03D-13 7.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 269 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.568 5.863 68.931 6.954 0.882 58.817 171.306 28.524 122.982 30.286 8.887 99.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT413.600S Fri Nov 3 11:53:37 2017 -18.76599 -14.10041 -14.06356 -9.94569 -9.93604 -9.90796 -9.90567 -9.89142 -1.02889 -0.87392 -0.73295 -0.68473 -0.67402 -0.60030 -0.53482 -0.51857 -0.45297 -0.44849 -0.43013 -0.42252 -0.38515 -0.37770 -0.36651 -0.35584 -0.34740 -0.32467 -0.31928 -0.30777 -0.30183 -0.29389 -0.22066 -0.17882 -0.08196 0.06967 0.07515 0.07920 0.09253 0.10416 0.11254 0.13094 0.13805 0.14249 0.15522 0.16335 0.17021 0.18096 0.18541 0.18875 0.20298 0.21638 0.22513 0.23122 0.24234 0.25105 0.26366 0.26969 0.29594 0.30956 0.32085 0.34589 0.36689 0.39412 0.41148 0.42203 0.43536 0.46832 0.47192 0.49754 0.52735 0.54077 0.62386 0.68561 0.71355 0.72284 0.74922 0.80429 0.83898 0.87742 0.92825 0.93294 0.97355 0.98000 1.00723 1.04655 1.07300 1.07348 1.09563 1.10588 1.12746 1.16346 1.17142 1.19271 1.26548 1.34678 1.43493 1.61983 22.45996 22.52975 22.57770 22.62959 22.65182 31.30714 31.44725 41.49044 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 O N N C C C C C H H H H H H H H H H H H -0.293413 -0.045343 0.045090 -0.339971 -0.361911 -0.338413 -0.687320 -0.636878 0.199513 0.213656 0.244967 0.208872 0.202541 0.193952 0.220593 0.215276 0.210182 0.230923 0.271116 0.246568 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N N C C C C C -0.293413 -0.045343 0.045090 0.073198 0.091928 0.058079 -0.041269 0.111730 0.00000 1.59559628e+00 1.03092272e+00 4.72238336e-01 9.75679424e+01 5.86347444e+00 6.89306827e+01 6.95438591e+00 8.82269276e-01 5.88167448e+01 -11.2901 -4.6870 -0.0007 -0.0005 0.0004 11.8578 41.1602 50.5764 77.3226 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 40.8406 49.9953 77.3123 99.5421 120.2422 222.8533 235.6351 294.4364 348.3649 361.8299 383.1092 441.2262 686.6920 736.9626 787.6112 816.9817 900.1005 919.6924 961.2780 1021.9898 1071.3487 1073.7593 1099.3649 1118.2261 1194.5784 1244.2047 1266.0892 1273.5053 1290.2248 1312.9617 1335.2654 1349.1235 1363.3368 1392.0654 1406.0404 1450.8181 1454.8124 1469.4570 1477.3417 1478.5058 1488.6258 1490.2410 2967.6811 2971.9831 2976.6412 2980.6773 2982.7036 3011.0063 3039.1226 3067.5087 3068.8150 3074.8703 3077.0846 3102.7387 1.7609 1.7566 1.6826 2.8288 2.4059 2.9718 1.1542 4.0386 3.4405 2.8435 5.5403 3.1620 4.6074 1.0761 1.1897 5.2713 1.7478 1.3962 2.3297 3.4543 2.3847 1.5202 1.5490 1.9121 1.9478 1.5836 2.0076 1.8689 1.0876 1.5680 1.9116 1.7980 1.6185 1.2108 1.2293 1.0655 1.0729 1.0699 1.0565 1.0504 1.0822 1.0569 1.0592 1.0617 1.0372 1.0488 1.0465 1.0987 1.1004 1.1002 1.0985 1.1009 1.0996 1.1014 0.0017 0.0026 0.0059 0.0165 0.0205 0.0870 0.0378 0.2063 0.2460 0.2193 0.4791 0.3627 1.2801 0.3443 0.4348 2.0730 0.8343 0.6958 1.2684 2.1257 1.6127 1.0327 1.1030 1.4087 1.6377 1.4444 1.8961 1.7858 1.0667 1.5926 2.0081 1.9282 1.7724 1.3824 1.4319 1.3214 1.3379 1.3611 1.3586 1.3529 1.4129 1.3829 5.4961 5.5250 5.4145 5.4900 5.4852 5.8686 5.9880 6.0994 6.0953 6.1326 6.1341 6.2470 2.2154 2.7059 0.5296 0.3446 1.1166 1.1410 0.1674 2.8638 3.2917 3.0811 0.7588 6.7684 2.3981 11.4130 0.7622 12.9624 6.4781 37.7390 129.7003 30.8647 2.7483 4.2698 3.2813 7.1527 15.7322 20.0785 1.1868 12.9662 0.8889 59.5311 52.1052 30.8150 6.2594 11.0324 38.9101 11.2497 9.6120 0.9738 6.7333 9.8454 8.5604 34.4091 14.4828 13.0088 27.1838 38.0287 67.6507 3.8382 18.8871 2.0045 21.6787 97.7450 50.0986 4.5089 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.08 -0.01 0.12 0.01 0.00 -0.07 -0.05 0.00 0.04 0.03 0.03 -0.02 0.00 -0.03 -0.07 0.00 -0.06 -0.02 0.04 0.07 0.07 0.05 0.00 -0.07 0.06 0.05 0.09 0.04 0.12 -0.07 0.00 -0.04 -0.13 -0.02 -0.09 -0.03 -0.01 -0.09 -0.17 -0.03 -0.19 0.06 0.02 0.00 0.06 0.07 0.21 -0.01 0.06 0.10 0.23 -0.34 -0.06 0.15 0.08 -0.06 -0.53 0.45 0.13 0.15 -0.06 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