Gaussian 09 GINC-KIMIK2021 CBGUSER 000094888 EM64L-G09RevD.01 21-Jun-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 184.15249999999997 0 1 AuxInfo=1/0/N:11,15,7,8,13,14,4,5,9,10,12,3,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:27NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s2;s4;s5;s6;s6;s7s8;s1s2;s9;s10;s13s14;s4;s5;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14501.inp" -scrdir="/scratch/" chk=000094888.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 000094888 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 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 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 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 3 12 18 6 12 4 5 7 16 8 17 9 10 11 19 11 20 13 21 14 22 23 24 15 25 15 26 27 1.4106 1.3761 1.0169 1.3987 1.2962 1.3949 1.395 1.395 1.087 1.3948 1.0814 1.3949 1.3949 1.395 1.0861 1.3949 1.0862 1.3949 1.0869 1.3948 1.0869 1.086 1.1067 1.3949 1.086 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 3 3 12 6 1 1 4 3 3 7 3 3 8 2 2 9 4 4 11 5 5 11 6 6 13 6 6 14 7 7 8 1 1 2 9 9 15 10 10 15 13 13 14 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 18 18 12 4 5 5 7 16 16 8 17 17 9 10 10 11 19 19 11 20 20 13 21 21 14 22 22 8 23 23 2 24 24 15 25 25 15 26 26 14 27 27 129.2514 113.686 117.0626 116.4699 120.0034 120.011 119.9856 120.0054 120.79 119.2046 120.0138 123.842 116.1441 120.0046 119.9929 120.0023 120.0009 120.0056 119.9935 120.0006 120.0687 119.9307 119.9919 120.561 119.4471 120.0058 120.5514 119.4428 119.9937 120.0002 120.006 131.3229 109.16 119.5171 120.0095 120.0028 119.9877 119.999 120.0097 119.9913 119.9915 120.0106 119.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 D60 12 12 18 18 3 3 18 18 12 12 6 6 1 1 5 5 1 1 4 4 3 3 16 16 3 3 17 17 2 2 10 10 2 2 9 9 4 4 19 19 5 5 20 20 6 6 21 21 6 6 22 22 9 9 25 25 10 10 26 26 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 3 3 3 3 12 12 12 12 6 6 12 12 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 5 4 5 2 24 2 24 9 10 1 24 7 16 7 16 8 17 8 17 11 19 11 19 11 20 11 20 13 21 13 21 14 22 14 22 8 23 8 23 7 23 7 23 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 27 -179.9753 0.0376 0.0266 -179.9605 0.0767 -179.9974 -179.9253 0.0006 90.0008 -89.8726 179.9034 -0.0161 -179.9824 0.0006 0.0047 179.9877 179.9966 0.0036 0.0095 -179.9835 -0.0237 179.9953 179.9931 0.012 -0.0048 -179.9991 179.9888 -0.0056 -179.8734 0.1363 0.0 -179.9903 179.8924 -0.1403 0.019 179.9863 0.0284 -179.9947 -179.9905 -0.0136 -0.0142 -179.9911 179.9802 0.0033 -0.0189 -179.9971 179.9715 -0.0066 -0.0191 179.9898 -179.9867 0.0222 0.0189 -179.9868 179.997 -0.0087 0.0001 -179.9942 179.9912 -0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5817 LenP2D= 19569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.82D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01552 0.01702 0.01780 0.01969 0.02008 0.02141 0.02147 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02406 0.02477 0.03064 0.12474 0.15925 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16020 0.16251 0.21041 0.21945 0.22000 0.22000 0.22026 0.22639 0.23556 0.23602 0.24160 0.24959 0.26054 0.33092 0.35134 0.35162 0.35174 0.35230 0.35253 0.35274 0.35277 0.35277 0.35303 0.35827 0.40461 0.42197 0.42304 0.42470 0.43734 0.44812 0.45599 0.46270 0.46460 0.46470 0.46479 0.46480 0.46487 0.47253 0.49583 0.50971 0.71389 RFO step: Lambda=-5.78991483D-07. 1 2 3 0.00196073 0.00000120 0.00000000 0.00000048 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A43 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 D55 D56 D57 D58 D59 D60 2.68754 2.62448 1.93004 2.69109 2.46603 2.68950 2.68568 2.66178 2.07574 2.66829 2.06276 2.68714 2.68716 2.67450 2.07058 2.67127 2.07111 2.66845 2.07025 2.66846 2.07025 2.06948 2.09321 2.67384 2.07169 2.67383 2.07170 2.06999 2.26820 2.00951 2.00548 2.10842 2.04688 2.14697 2.08933 2.09952 2.09246 2.09120 2.08038 2.07492 2.12789 2.10063 2.10073 2.08043 2.09928 2.08573 2.09817 2.11730 2.07435 2.09154 2.09749 2.07798 2.10763 2.09749 2.07801 2.10760 2.08056 2.09965 2.10298 2.18032 1.96036 2.14251 2.10440 2.08477 2.09402 2.10439 2.08479 2.09401 2.08214 2.10052 2.10052 -3.14146 0.00010 0.00002 3.14158 -0.00029 3.14134 3.14141 -0.00014 1.60254 -1.59632 3.14130 -0.00034 3.14153 -0.00004 -0.00003 3.14159 -3.14152 0.00009 0.00004 -3.14154 -0.00001 -3.14158 3.14156 -0.00001 -0.00002 3.14158 3.14155 -0.00003 3.09340 -0.03436 0.00841 -3.11935 -3.09334 0.03427 -0.00835 3.11926 0.00003 -3.14157 -3.14159 0.00000 -0.00001 3.14159 3.14157 -0.00001 -0.00300 3.13945 3.12452 -0.01621 0.00290 -3.13955 -3.12448 0.01626 -0.00252 -3.13884 3.13820 0.00188 0.00258 3.13889 -3.13815 -0.00184 -0.00012 -0.00015 0.00000 -0.00018 -0.00022 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00004 0.00002 0.00003 0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00008 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00022 0.00013 0.00008 0.00012 0.00015 -0.00020 0.00005 -0.00002 0.00000 0.00002 0.00000 0.00005 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00014 0.00007 0.00007 0.00000 0.00001 0.00000 -0.00001 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 0.00002 0.00002 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 0.00000 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 -0.00001 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 -0.00001 -0.00005 0.00005 0.00028 0.00017 -0.00013 -0.00011 0.00007 0.00003 0.00006 0.00000 0.00001 0.00001 0.00000 0.00005 0.00013 0.00003 0.00004 0.00004 0.00004 0.00004 0.00003 -0.00003 0.00005 0.00004 0.00005 0.00004 0.00004 -0.00030 0.00013 0.00017 -0.00021 0.00001 -0.00019 0.00019 -0.00010 0.00018 -0.00009 -0.00009 0.00018 -0.00009 0.00000 -0.00001 0.00003 0.00004 -0.00015 0.00011 0.00000 -0.00009 0.00009 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00005 -0.00001 0.00006 -0.00046 0.00022 0.00024 0.00002 -0.00004 0.00003 0.00002 -0.00004 0.00003 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00047 -0.00003 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00021 0.00030 -0.00022 -0.00013 -0.00021 -0.00029 0.00022 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00009 -0.00019 0.00000 0.00011 -0.00008 0.00019 0.00000 0.00043 -0.00003 0.00024 -0.00022 -0.00044 0.00003 -0.00024 0.00022 -0.00019 -0.00016 -0.00006 -0.00058 -0.00041 0.00010 0.00006 -0.00011 -0.00001 -0.00009 0.00007 0.00002 0.00002 0.00004 -0.00007 -0.00007 -0.00005 -0.00005 -0.00003 -0.00004 -0.00003 -0.00002 0.00019 -0.00003 -0.00005 -0.00004 -0.00005 -0.00003 -0.00036 0.00030 0.00007 0.00054 0.00043 -0.00035 -0.00008 0.00003 -0.00020 0.00018 0.00010 0.00004 -0.00013 -0.00002 0.00004 -0.00004 -0.00006 0.00025 -0.00019 -0.00011 0.00020 -0.00009 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00013 -0.00004 -0.00009 0.00008 -0.00004 -0.00003 -0.00004 0.00008 -0.00004 -0.00004 0.00008 -0.00004 0.00006 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00005 -0.00007 -0.00004 -0.00006 0.00128 0.00086 -0.00010 -0.00008 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00021 -0.00023 0.00021 0.00018 0.00022 0.00020 -0.00019 -0.00021 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00004 -0.00001 -0.00005 0.00000 -0.00003 0.00002 -0.00026 0.00010 -0.00021 0.00015 0.00028 -0.00008 0.00023 -0.00013 -0.00020 -0.00021 0.00000 -0.00031 -0.00024 -0.00003 -0.00006 -0.00004 0.00002 -0.00003 0.00007 0.00002 0.00003 0.00004 -0.00002 0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00016 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00066 0.00042 0.00024 0.00034 0.00043 -0.00054 0.00011 -0.00007 -0.00002 0.00009 0.00001 0.00022 -0.00023 -0.00002 0.00003 -0.00001 -0.00002 0.00010 -0.00007 -0.00010 0.00010 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00004 -0.00006 0.00008 -0.00005 -0.00003 -0.00038 0.00018 0.00021 -0.00002 0.00004 -0.00002 -0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00006 -0.00001 -0.00005 0.00081 0.00083 -0.00009 -0.00005 -0.00001 -0.00001 0.00000 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 0.00007 -0.00002 0.00005 0.00001 -0.00009 0.00003 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00006 -0.00015 -0.00001 0.00006 -0.00009 0.00016 0.00002 0.00017 0.00007 0.00002 -0.00008 -0.00016 -0.00005 -0.00001 0.00009 2.68734 2.62427 1.93003 2.69079 2.46580 2.68946 2.68562 2.66174 2.07576 2.66827 2.06284 2.68716 2.68719 2.67454 2.07056 2.67132 2.07108 2.66844 2.07025 2.66846 2.07026 2.06949 2.09337 2.67386 2.07168 2.67384 2.07168 2.07000 2.26753 2.00994 2.00572 2.10875 2.04731 2.14643 2.08944 2.09945 2.09244 2.09129 2.08039 2.07514 2.12766 2.10061 2.10076 2.08042 2.09926 2.08583 2.09809 2.11719 2.07445 2.09154 2.09750 2.07801 2.10759 2.09751 2.07805 2.10754 2.08064 2.09960 2.10295 2.17993 1.96054 2.14272 2.10438 2.08480 2.09400 2.10436 2.08483 2.09399 2.08217 2.10050 2.10050 -3.14147 0.00009 0.00001 3.14156 -0.00031 3.14129 3.14140 -0.00019 1.60334 -1.59549 3.14120 -0.00039 3.14153 -0.00004 -0.00003 3.14158 -3.14151 0.00010 0.00004 -3.14153 -0.00001 -3.14158 3.14157 -0.00001 -0.00002 3.14157 3.14155 -0.00003 3.09340 -0.03429 0.00839 -3.11930 -3.09333 0.03418 -0.00832 3.11919 0.00003 -3.14157 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 -0.00309 3.13952 3.12437 -0.01622 0.00295 -3.13964 -3.12432 0.01628 -0.00236 -3.13877 3.13822 0.00180 0.00242 3.13884 -3.13817 -0.00175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000050 0.007649 0.001961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.040884e-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 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 3 12 18 6 12 4 5 7 16 8 17 9 10 11 19 11 20 13 21 14 22 23 24 15 25 15 26 27 1.4222 1.3888 1.0213 1.4241 1.305 1.4232 1.4212 1.4086 1.0984 1.412 1.0916 1.422 1.422 1.4153 1.0957 1.4136 1.096 1.4121 1.0955 1.4121 1.0955 1.0951 1.1077 1.4149 1.0963 1.4149 1.0963 1.0954 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A43 3 3 12 6 1 1 4 3 3 7 3 3 8 2 2 9 4 4 11 5 5 11 6 6 13 6 6 14 7 7 8 1 1 2 9 9 15 10 10 15 13 13 14 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 18 18 12 4 5 5 7 16 16 8 17 17 9 10 10 11 19 19 11 20 20 13 21 21 14 22 22 8 23 23 2 24 24 15 25 25 15 26 26 14 27 27 129.958 115.1367 114.9053 120.8034 117.2776 123.0125 119.7099 120.2938 119.8894 119.8169 119.1969 118.8841 121.919 120.357 120.363 119.2 120.28 119.5037 120.2163 121.3121 118.8516 119.8363 120.1772 119.0596 120.7584 120.1775 119.0612 120.7563 119.2073 120.3008 120.4919 124.9229 112.3204 122.7567 120.5731 119.4485 119.9783 120.5725 119.4497 119.9778 119.2977 120.3509 120.3507 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 D55 D56 D57 D58 D59 12 12 18 18 3 3 18 18 12 12 6 6 1 1 5 5 1 1 4 4 3 3 16 16 3 3 17 17 2 2 10 10 2 2 9 9 4 4 19 19 5 5 20 20 6 6 21 21 6 6 22 22 9 9 25 25 10 10 26 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 3 3 3 3 12 12 12 12 6 6 12 12 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 5 4 5 2 24 2 24 9 10 1 24 7 16 7 16 8 17 8 17 11 19 11 19 11 20 11 20 13 21 13 21 14 22 14 22 8 23 8 23 7 23 7 23 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 -179.9922 0.0059 0.0014 179.9994 -0.0166 179.9858 179.9898 -0.0078 91.8186 -91.4624 179.9831 -0.0195 179.9966 -0.0021 -0.0015 179.9997 -179.9957 0.0053 0.0024 -179.9967 -0.0004 -179.9992 179.9983 -0.0005 -0.0013 179.9991 179.9977 -0.0018 177.2385 -1.9689 0.4816 -178.7258 -177.2353 1.9637 -0.4785 178.7205 0.0015 -179.999 -179.9997 -0.0002 -0.0006 179.9999 179.9989 -0.0006 -0.1722 179.8775 179.0216 -0.9288 0.166 -179.8831 -179.0193 0.9316 -0.1446 -179.8423 179.8055 0.1078 0.1477 179.8454 -179.803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 184.15249999999997 AuxInfo=1/0/N:11,15,7,8,13,14,4,5,9,10,12,3,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:27NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s2;s4;s5;s6;s6;s7s8;s1s2;s9;s10;s13s14;s4;s5;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.435017 0.000000 1.410576 3.126732 0.000000 2.429646 4.502447 1.394874 0.000000 2.429830 2.990969 1.394980 2.415909 0.000000 3.636340 1.398743 4.501863 5.858696 4.363040 0.000000 3.705474 5.471422 2.416126 1.394952 2.789649 6.866592 0.000000 3.705529 4.313823 2.416180 2.789799 1.394789 5.644472 2.416025 0.000000 4.448138 2.419414 5.331602 6.653230 5.195347 1.394890 7.659566 6.433796 0.000000 4.446064 2.419242 5.329835 6.650692 5.195059 1.394855 7.657452 6.433560 2.416019 0.000000 4.200597 5.394930 2.790021 2.416180 2.415927 6.776299 1.395000 1.394874 7.565321 7.564101 0.000000 1.376069 1.296222 2.517854 3.747270 2.982369 2.291932 4.929359 4.376078 3.155329 3.154154 5.181999 0.000000 5.735314 3.694177 6.687767 8.007179 6.549830 2.415951 9.037447 7.775531 1.394924 2.789657 8.935795 4.399449 0.000000 5.733788 3.694076 6.686361 8.005086 6.549523 2.416006 9.035621 7.775212 2.789884 1.394827 8.934667 4.398709 2.416017 0.000000 6.280212 4.188592 7.271099 8.603796 7.131195 2.789851 9.652177 8.366017 2.416179 2.416041 9.547108 4.904390 1.394905 1.394990 0.000000 2.672222 5.025927 2.163262 1.087047 3.406342 6.298131 2.146471 3.876771 7.055995 7.052788 3.395871 4.046990 8.365643 8.363004 8.947807 0.000000 2.721997 2.296134 2.189874 3.419964 1.081383 3.562353 3.869272 2.108088 4.394117 4.395290 3.368272 2.738815 5.705683 5.706476 6.259679 4.335814 0.000000 1.016857 3.285034 2.043564 2.531754 3.303063 4.322814 3.921316 4.458335 5.054855 5.052125 4.702233 2.049584 6.265311 6.263243 6.789324 2.333855 3.719402 0.000000 4.581190 6.505237 3.400336 2.154223 3.875710 7.893359 1.086061 3.400191 8.672441 8.669926 2.154138 5.874137 10.048939 10.046746 10.669902 2.468491 4.955182 4.617960 0.000000 4.581981 4.709748 3.400930 3.875991 2.154856 5.926557 3.399910 1.086192 6.670873 6.671575 2.153465 5.035658 7.953847 7.954262 8.523459 4.962952 2.415700 5.416243 4.296591 0.000000 4.357388 2.661306 5.138493 6.394551 5.011296 2.160784 7.354169 6.189185 1.086948 3.404782 7.265895 3.251624 2.148969 3.876795 3.397412 6.803206 4.294640 4.952636 8.340997 6.443858 0.000000 4.353475 2.660838 5.135073 6.389705 5.010594 2.160579 7.350102 6.188583 3.404642 1.086861 7.263477 3.249442 3.876482 2.148764 3.397216 6.797156 4.296598 4.947554 8.336200 6.444986 4.309033 0.000000 5.286573 6.390488 3.875997 3.400292 3.400080 7.753221 2.154139 2.154088 8.523894 8.522850 1.085977 6.248770 9.885794 9.884773 10.500313 4.290453 4.254904 5.770701 2.480916 2.479919 8.202080 8.199994 0.000000 2.029288 2.078104 3.390606 4.441859 4.052156 2.481822 5.734660 5.438282 3.162011 3.160313 6.148937 1.106702 4.203018 4.201950 4.636406 4.499126 3.843702 2.206369 6.595986 6.134219 3.358604 3.355645 7.229166 0.000000 6.497251 4.570665 7.435711 8.721603 7.301032 3.400159 9.739383 8.490743 2.154137 3.875680 9.636925 5.217958 1.086023 3.400133 2.153960 9.059542 6.474396 6.986399 10.735073 8.647252 2.472354 4.962501 10.569178 4.986407 0.000000 6.494779 4.570491 7.433413 8.718126 7.300528 3.400202 9.736329 8.490226 3.875891 2.154109 9.635051 5.216776 3.400128 1.086007 2.154061 9.055127 6.475644 6.983002 10.731373 8.647959 4.962799 2.472249 10.567477 4.984700 4.296931 0.000000 7.338705 5.274613 8.352811 9.679326 8.212736 3.875872 10.737139 9.436232 3.400379 3.400177 10.628405 5.964971 2.154201 2.154142 1.086020 9.999915 7.328429 7.808575 11.752451 9.563785 4.292757 4.292482 11.575213 5.628146 2.480899 2.480826 0.000000 2.1797533 0.2306355 0.2250445 -9.90700 -9.90493 -9.89889 -9.89613 -9.89529 -9.89528 -9.89144 -9.89141 -9.89079 -9.88999 -0.90433 -0.85056 -0.78118 -0.76686 -0.69151 -0.68127 -0.67303 -0.66472 -0.59682 -0.56845 -0.54568 -0.54475 -0.51686 -0.50046 -0.47255 -0.45295 -0.42944 -0.42133 -0.40893 -0.39830 -0.38886 -0.38269 -0.37481 -0.37440 -0.36883 -0.32954 -0.32028 -0.31539 -0.30843 -0.30538 -0.29932 -0.25342 -0.25068 -0.22836 -0.22143 -0.19048 -0.18441 -0.04659 -0.03474 -0.02680 -0.01826 0.00664 0.03729 0.09845 0.11015 0.11476 0.11534 0.12263 0.13593 0.14167 0.14609 0.15034 0.15491 0.15958 0.16108 0.17564 0.18819 0.20054 0.22462 0.22845 0.23266 0.23751 0.25121 0.25621 0.27027 0.27735 0.27835 0.28925 0.29269 0.30172 0.30701 0.32750 0.32853 0.33257 0.34011 0.34689 0.35205 0.35988 0.37316 0.37646 0.37880 0.38458 0.38485 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122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.04726 -13.98753 -9.97846 -9.95076 -9.92848 -9.90700 -9.90493 -9.89889 -9.89613 -9.89529 -9.89528 -9.89144 -9.89141 -9.89079 -9.88999 -0.90433 -0.85056 -0.78118 -0.76686 -0.69151 -0.68127 -0.67303 -0.66472 -0.59682 -0.56845 -0.54568 -0.54475 -0.51686 -0.50046 -0.47255 -0.45295 -0.42944 -0.42133 -0.40893 -0.39830 -0.38886 -0.38269 -0.37481 -0.37440 -0.36883 -0.32954 -0.32028 -0.31539 -0.30843 -0.30538 -0.29932 -0.25342 -0.25068 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0.000000 1.422183 3.049304 0.000000 2.429699 4.447358 1.423220 0.000000 2.498962 2.972296 1.421199 2.459731 0.000000 3.685564 1.424065 4.471301 5.861210 4.315607 0.000000 3.729718 5.448169 2.456018 1.408551 2.838157 6.869920 0.000000 3.768781 4.334099 2.443638 2.815352 1.412000 5.617643 2.440022 0.000000 4.549673 2.469161 5.334117 6.693672 5.149899 1.421972 7.684881 6.394435 0.000000 4.547552 2.469246 5.333463 6.692576 5.151074 1.421984 7.684645 6.396223 2.452950 0.000000 4.260854 5.411515 2.840103 2.448959 2.463035 6.776181 1.415285 1.413575 7.564860 7.565863 0.000000 1.388814 1.304969 2.547233 3.771735 3.091036 2.373650 4.990022 4.497410 3.278840 3.276324 5.292612 0.000000 5.887958 3.758686 6.715133 8.083206 6.488696 2.456557 9.076842 7.701644 1.412084 2.825614 8.917611 4.560584 0.000000 5.886348 3.758751 6.714624 8.082314 6.489619 2.456577 9.076646 7.703109 2.825629 1.412090 8.918451 4.558807 2.442018 0.000000 6.462543 4.269783 7.317888 8.704183 7.073850 2.846590 9.707688 8.288561 2.455312 2.455301 9.532229 5.090369 1.414938 1.414928 0.000000 2.640847 4.948052 2.188650 1.098433 3.455008 6.306070 2.174671 3.913783 7.117449 7.115385 3.442625 4.024834 8.486373 8.484668 9.102282 0.000000 2.733582 2.240288 2.170263 3.441986 1.091568 3.438013 3.929554 2.194332 4.264315 4.266434 3.460310 2.795507 5.547044 5.548656 6.098565 4.347296 0.000000 1.021332 3.251086 2.073578 2.531273 3.376030 4.413437 3.936766 4.517208 5.214339 5.211204 4.754355 2.041222 6.503277 6.500803 7.067818 2.292262 3.736260 0.000000 4.597834 6.481500 3.445476 2.169039 3.933841 7.905561 1.095705 3.436914 8.711325 8.710763 2.182765 5.923626 10.109644 10.109167 10.750024 2.494337 5.025185 4.619299 0.000000 4.657915 4.758201 3.432375 3.911325 2.165274 5.890522 3.434899 1.095982 6.601943 6.604782 2.177372 5.177846 7.821631 7.823996 8.375615 5.009757 2.518213 5.487900 4.346105 0.000000 4.419621 2.687769 5.117795 6.405074 4.962169 2.176119 7.357659 6.150675 1.095527 3.441729 7.256614 3.335741 2.185512 3.921020 3.451216 6.825965 4.178042 5.060938 8.354649 6.388621 0.000000 4.415806 2.687931 5.116616 6.403079 4.964327 2.176153 7.357241 6.153953 3.441743 1.095532 7.258465 3.331417 3.921010 2.185500 3.451197 6.822200 4.181858 5.055281 8.353633 6.393786 4.339821 0.000000 5.355867 6.425524 3.935220 3.441762 3.453856 7.759080 2.183185 2.183683 8.521137 8.522527 1.095119 6.372981 9.852998 9.854184 10.465614 4.347068 4.367059 5.829015 2.519247 2.514543 8.194729 8.197280 0.000000 2.079485 2.119936 3.447664 4.489093 4.169793 2.649659 5.809147 5.565136 3.391881 3.387426 6.268331 1.107681 4.503075 4.499774 4.973431 4.499818 3.899778 2.241755 6.656475 6.278722 3.524783 3.517270 7.359727 0.000000 6.659404 4.638231 7.469290 8.805452 7.237452 3.446193 9.780288 8.407019 2.172099 3.921894 9.611356 5.382435 1.096293 3.437673 2.180385 9.194797 6.316037 7.239981 10.799121 8.497646 2.511421 5.017257 10.524516 5.288541 0.000000 6.656881 4.638329 7.468481 8.804000 7.238922 3.446221 9.779968 8.409402 3.921910 2.172119 9.612741 5.379768 3.437672 1.096294 2.180371 9.192008 6.318550 7.236041 10.798331 8.501509 5.017269 2.511416 10.526486 5.283558 4.347116 0.000000 7.545152 5.365072 8.413281 9.798786 8.151250 3.941982 10.800852 9.343736 3.447942 3.447933 10.605308 6.167277 2.183634 2.183623 1.095392 10.185892 7.160326 8.124290 11.844834 9.386340 4.357750 4.357728 11.524821 5.989530 2.516225 2.516203 0.000000 1.9871337 0.2301885 0.2228266 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= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5814 LenP2D= 19516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.51D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 167 167 167 167 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -610.994946021171 -611.046450875958 -0.051504854786 -611.172431543543 -0.125980667586 -610.632841436357 0.539590107187 -611.176227594429 -0.543386158073 -611.239099668321 -0.062872073891 -611.239719648601 -0.000619980280 -611.239825851687 -0.000106203086 -611.239834458913 -0.000008607226 -611.239836254536 -0.000001795623 -611.239910522366 -0.000074267830 -611.239910792593 -0.000000270227 -611.239910747403 0.000000045190 -611.239910825846 -0.000000078443 -611.239910831219 -0.000000005374 -611.239910831551 -0.000000000332 -611.239910831612 -0.000000000061 -611.239910831636 -0.000000000024 -611.239910832 18 6.088965025483e+02 -3.114154932932e+03 1.047312542579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.34345196e-01 1.11546140e+00 -2.95911531e-03 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011229983 -0.004395443 -0.000020828 0.025762939 -0.008584813 -0.000013117 -0.019195844 -0.001160674 -0.000020195 0.008530993 0.012420608 -0.000037409 -0.003954882 -0.024803506 0.000035604 0.005373856 -0.003332069 -0.000069007 0.006542749 0.005082916 0.000037916 0.002458709 -0.003027088 0.000013623 -0.002914460 -0.000341549 -0.016765707 -0.002852078 -0.000236922 0.016798813 0.013785015 -0.010112493 -0.000001358 -0.009113302 0.026125499 0.000049668 -0.003749843 -0.000545388 -0.007599154 -0.003816458 -0.000444399 0.007502271 -0.016239488 -0.000203045 0.000080940 -0.000500725 0.007741734 -0.000010897 -0.011006091 0.005877852 -0.000008282 -0.005379549 0.004420724 -0.000026575 0.005441606 0.003309020 -0.000004532 -0.001623580 -0.005947252 0.000011906 0.005351897 -0.000487737 -0.003534809 0.005387874 -0.000459584 0.003591530 0.005826446 -0.003488047 0.000016087 -0.002379774 0.002403861 -0.000027405 -0.003074356 0.000142704 -0.006036895 -0.003069754 0.000179836 0.006045409 -0.006821883 -0.000134746 -0.000007598 0.026125499 0.007779205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.251037764189 -611.251043324002 -0.000005559813 -611.251042792807 0.000000531195 -611.251043437098 -0.000000644291 -611.251043462064 -0.000000024966 -611.251043463012 -0.000000000948 -611.251043464109 -0.000000001098 -611.251043464107 0.000000000002 -611.251043464 8 6.080493458649e+02 -3.093848611664e+03 1.037711011159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.048084 -13.990965 -9.983404 -9.955503 -9.935950 -9.910711 -9.908930 -9.904237 -9.901736 -9.900711 -9.900708 -9.897228 -9.897205 -9.896345 -9.895910 -0.899067 -0.837571 -0.771248 -0.757770 -0.686250 -0.675456 -0.667465 -0.660517 -0.592337 -0.563748 -0.543307 -0.540370 -0.511062 -0.496437 -0.465732 -0.452722 -0.432211 -0.422276 -0.402691 -0.392252 -0.385333 -0.380504 -0.372799 -0.369613 -0.366035 -0.327665 -0.317127 -0.316488 -0.310101 -0.302385 -0.297150 -0.251550 -0.250713 -0.225676 -0.219215 -0.189046 -0.183301 -0.051237 -0.036920 -0.030374 -0.024056 0.000103 0.037271 0.096141 0.103580 0.105687 0.108977 0.115973 0.131658 0.137329 0.142226 0.146119 0.146906 0.156287 0.156509 0.171150 0.183839 0.192723 0.214466 0.224586 0.228297 0.229801 0.246615 0.247987 0.269722 0.273098 0.278086 0.285828 0.288309 0.295859 0.303556 0.321420 0.330702 0.333844 0.343794 0.344911 0.349783 0.355073 0.362996 0.372955 0.376655 0.378701 0.384308 0.384447 0.392970 0.402311 0.402828 0.407667 0.414968 0.425377 0.431972 0.437989 0.439503 0.459185 0.471970 0.477122 0.481434 0.482498 0.483546 0.523064 0.571776 0.583956 0.587466 0.599729 0.614413 0.622538 0.625817 0.630491 0.641925 0.643602 0.654619 0.685640 0.687142 0.708581 0.752472 0.755270 0.813157 0.838660 0.891497 0.902129 0.909463 0.918487 0.923349 0.951089 0.964106 0.976210 1.007758 1.024956 1.040687 1.045473 1.091121 1.114093 1.132146 1.160335 1.164831 1.214496 1.235085 1.283025 1.300953 1.368359 1.411879 1.454289 1.507666 1.517885 22.274684 22.320170 22.453207 22.541662 22.549749 22.560821 22.562021 22.634076 22.642239 22.671676 22.675809 22.771221 22.777974 31.482214 31.555040 22.045274 22.045898 15.957341 15.957348 15.956189 15.955038 15.956280 15.955879 15.956266 15.956235 15.956469 15.954491 15.955917 15.954472 15.956415 1.904658 1.927935 1.532730 1.569647 1.669379 1.610235 1.606382 1.714932 1.668623 1.426929 1.584009 1.448514 1.458894 1.331971 1.302015 1.135048 1.392861 1.427100 1.338599 1.428817 1.299155 1.327442 1.197390 1.220608 1.189770 1.163333 1.309621 1.128668 1.370351 1.336622 1.325404 1.385992 1.388971 1.135426 1.128582 1.565588 1.552960 1.588514 1.377327 1.386410 1.503640 1.801325 1.187077 1.360568 1.577619 1.733275 1.322817 1.495940 1.163931 1.134021 1.204082 1.126548 1.223377 1.358914 1.267338 1.370064 1.704401 1.817593 1.428257 0.898212 1.096385 0.991982 1.391413 1.125173 1.774530 1.256600 1.249569 1.191740 1.308406 1.538536 1.435936 1.736908 1.335985 1.373987 1.291131 1.802466 1.740993 1.718537 2.040012 1.716012 1.418671 1.825333 1.468927 1.435005 1.475560 1.825760 1.534619 1.985970 2.095685 1.600105 2.195320 2.391552 1.527916 2.030693 2.517728 1.847458 1.529957 1.853755 1.823889 2.925338 2.175382 2.089329 2.048488 1.949878 2.151885 2.166055 3.376831 3.007302 2.075022 2.061575 2.012798 2.272108 2.481857 3.039490 2.501100 2.377054 2.849471 2.926723 2.698874 2.747132 2.871628 2.970195 2.883038 2.909507 2.873567 2.857226 2.963550 2.953562 3.074136 2.848895 2.773977 2.617789 2.728349 2.515509 2.561337 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-0.03503 -0.26520 0.00142 -0.37061 0.74389 -0.02346 0.17465 0.02806 -0.68324 -0.15654 -0.14473 0.24215 -0.05266 0.17739 0.00318 -0.67837 0.12307 -0.02719 -1.02285 0.52902 -0.37512 -0.00338 -0.51400 -1.28088 1.33101 -1.00385 0.00962 0.36978 -0.51965 3.57169 -0.18752 -0.00341 0.93429 -0.00134 -0.93621 -0.31753 2.05157 -0.04079 -0.09096 -0.00068 0.13917 -0.02009 -0.01860 -0.00010 0.00591 0.00394 -0.00003 -0.00066 0.01465 -0.04099 0.00410 -0.04978 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15910 0.83121 0.82144 0.73395 0.97162 0.98261 1.17464 0.08992 0.15556 0.47627 1.15955 0.83059 0.85850 0.78339 0.97679 1.06477 0.93226 0.05933 0.18433 0.31518 1.17441 0.81412 0.76689 0.31173 0.86022 0.90034 0.80577 -0.09833 -0.16310 0.20094 1.17434 0.81414 0.74770 0.54140 0.90464 0.92515 0.79701 0.07060 0.18145 0.27024 1.17436 0.81409 0.75303 0.54629 0.97206 0.88939 0.76299 0.13382 0.04336 0.23959 1.17441 0.81403 0.76616 0.37608 0.82790 0.79863 0.94118 -0.08220 0.19729 -0.12327 1.17442 0.81417 0.75678 0.51366 0.93189 0.91644 0.75430 0.11252 -0.01787 0.24389 1.17442 0.81412 0.75570 0.53590 0.91339 0.94126 0.74601 -0.05263 0.14478 0.24879 1.17439 0.81410 0.75160 0.53400 0.91587 0.78076 0.91777 0.06937 0.25824 0.16021 1.17439 0.81410 0.75160 0.53396 0.91586 0.78081 0.91774 0.06940 0.25861 0.15982 1.17440 0.81420 0.75366 0.52591 0.92658 0.91460 0.76712 0.09039 0.03498 0.25242 1.17442 0.81437 0.77441 0.41557 0.85118 0.93653 0.78104 0.08573 0.18327 0.20563 1.17443 0.81417 0.75681 0.51521 0.91400 0.75362 0.93213 0.01429 0.24528 0.08441 1.17443 0.81417 0.75680 0.51525 0.91399 0.75360 0.93215 0.01438 0.24503 0.08465 1.17440 0.81421 0.75268 0.52967 0.93112 0.77326 0.90418 0.14743 0.25296 -0.02300 0.51574 0.26987 0.50482 0.17384 0.49891 0.19498 0.51616 0.25858 0.51577 0.25825 0.51387 0.24399 0.51388 0.24403 0.51577 0.25632 0.51299 0.26668 0.51621 0.26108 0.51621 0.26110 0.51611 0.25829 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 25 26 27 N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.396328 -0.164701 0.427021 -0.426697 -0.328959 0.309780 -0.200211 -0.221735 -0.376312 -0.376273 -0.254262 -0.222158 -0.204347 -0.204453 -0.256905 0.214385 0.321345 0.306108 0.225259 0.225981 0.242136 0.242094 0.227907 0.220332 0.222701 0.222690 0.225600 0.00000 4.18604862e-01 1.09094974e+00 -1.86468702e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0640 2.7729 -0.0047 2.9700 -78.4641 -78.9220 -87.6738 3.0021 -0.0061 0.0066 3.2225 2.7646 -5.9872 3.0021 -0.0061 0.0066 13.7495 13.9411 0.0174 38.6130 -7.4193 0.0382 -31.8396 -2.8685 -0.0528 -0.2144 -5191.6381 -454.4259 -326.7623 47.3445 0.0047 -15.6132 -0.4695 0.1072 0.1539 -1044.1870 -1031.0129 -168.1736 0.2544 0.1755 6.6818 0 -611.2510435 9.849E-9 5.393E-5 2.3958744,2.0554335,-4.4513079,2.2320053,-0.0045698,0.0048792 C01 [X(C13H12N2)] 0.4186049 1.0909497 -0.0018647 @ -0.000038937 -0.000075877 0.000002342 -0.000056115 0.000213473 -0.000037440 0.000014531 0.000068653 0.000000362 0.000020811 -0.000056683 0.000000093 -0.000049307 0.000136922 0.000000009 0.000211817 -0.000031527 0.000017260 -0.000005042 0.000058372 0.000000126 -0.000074975 -0.000072663 -0.000000258 -0.000003108 -0.000008047 -0.000000324 -0.000005837 0.000012254 -0.000004195 0.000010659 0.000012775 -0.000000567 0.000059771 -0.000260857 0.000017992 0.000003836 0.000014898 -0.000036111 -0.000003089 0.000013725 0.000034651 0.000003644 -0.000023650 0.000003934 -0.000009147 0.000018999 -0.000000223 -0.000020364 -0.000059189 -0.000000117 -0.000023662 0.000008514 -0.000000474 0.000001022 -0.000014963 -0.000000183 0.000011674 0.000007214 -0.000000162 -0.000002816 -0.000006846 -0.000010300 -0.000003632 -0.000008272 0.000012871 0.000010030 -0.000001563 -0.000000155 -0.000037738 0.000066098 0.000000459 -0.000002454 -0.000004175 0.000004875 -0.000002480 -0.000005240 -0.000004555 -0.000009092 -0.000002343 0.000000090 184.15249999999997 AuxInfo=1/0/N:11,15,7,8,13,14,4,5,9,10,12,3,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:27NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s2;s4;s5;s6;s6;s7s8;s1s2;s9;s10;s13s14;s4;s5;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000094888 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:11,15,7,8,13,14,4,5,9,10,12,3,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:27NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s2;s4;s5;s6;s6;s7s8;s1s2;s9;s10;s13s14;s4;s5;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14935.inp" -scrdir="/scratch/" chk=000094888-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 000094888 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 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 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| 0.000258 0.000054 0.008879 0.003756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.478257e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 836.8372059501 174 408 174 52 52 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 27 27 27 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 0 0 0 184.15249999999997 AuxInfo=1/0/N:11,15,7,8,13,14,4,5,9,10,12,3,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:27NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s2;s4;s5;s6;s6;s7s8;s1s2;s9;s10;s13s14;s4;s5;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.388893 0.000000 1.422183 3.049305 0.000000 2.429698 4.447358 1.423220 0.000000 2.498962 2.972296 1.421199 2.459731 0.000000 3.685564 1.424065 4.471301 5.861209 4.315607 0.000000 3.729717 5.448170 2.456018 1.408552 2.838157 6.869920 0.000000 3.768781 4.334099 2.443638 2.815352 1.412000 5.617643 2.440021 0.000000 4.549673 2.469161 5.334117 6.693672 5.149900 1.421972 7.684881 6.394435 0.000000 4.547552 2.469246 5.333462 6.692576 5.151074 1.421984 7.684645 6.396222 2.452951 0.000000 4.260854 5.411516 2.840104 2.448960 2.463036 6.776181 1.415285 1.413575 7.564860 7.565863 0.000000 1.388815 1.304968 2.547233 3.771735 3.091036 2.373650 4.990022 4.497410 3.278840 3.276323 5.292612 0.000000 5.887959 3.758686 6.715132 8.083206 6.488696 2.456558 9.076842 7.701644 1.412083 2.825614 8.917611 4.560583 0.000000 5.886348 3.758750 6.714623 8.082313 6.489618 2.456576 9.076646 7.703109 2.825629 1.412089 8.918451 4.558806 2.442018 0.000000 6.462543 4.269782 7.317888 8.704183 7.073851 2.846590 9.707688 8.288561 2.455312 2.455301 9.532229 5.090368 1.414938 1.414928 0.000000 2.640847 4.948053 2.188651 1.098433 3.455008 6.306070 2.174672 3.913783 7.117450 7.115385 3.442626 4.024835 8.486374 8.484668 9.102283 0.000000 2.733583 2.240288 2.170263 3.441986 1.091568 3.438013 3.929554 2.194331 4.264316 4.266434 3.460310 2.795507 5.547045 5.548655 6.098565 4.347297 0.000000 1.021331 3.251086 2.073578 2.531273 3.376029 4.413437 3.936766 4.517208 5.214339 5.211204 4.754355 2.041222 6.503277 6.500803 7.067818 2.292262 3.736260 0.000000 4.597834 6.481501 3.445476 2.169040 3.933841 7.905561 1.095705 3.436914 8.711326 8.710763 2.182765 5.923626 10.109644 10.109167 10.750024 2.494338 5.025185 4.619300 0.000000 4.657915 4.758202 3.432375 3.911325 2.165275 5.890522 3.434899 1.095982 6.601944 6.604783 2.177372 5.177846 7.821632 7.823996 8.375615 5.009758 2.518213 5.487900 4.346105 0.000000 4.419622 2.687768 5.117795 6.405074 4.962169 2.176120 7.357659 6.150675 1.095526 3.441729 7.256615 3.335741 2.185512 3.921020 3.451216 6.825966 4.178042 5.060938 8.354649 6.388622 0.000000 4.415807 2.687932 5.116616 6.403079 4.964327 2.176153 7.357241 6.153953 3.441744 1.095532 7.258466 3.331417 3.921010 2.185499 3.451197 6.822200 4.181858 5.055281 8.353634 6.393787 4.339821 0.000000 5.355867 6.425525 3.935220 3.441763 3.453857 7.759081 2.183185 2.183684 8.521138 8.522527 1.095120 6.372982 9.852999 9.854184 10.465615 4.347069 4.367059 5.829015 2.519246 2.514543 8.194730 8.197281 0.000000 2.079485 2.119936 3.447664 4.489093 4.169793 2.649659 5.809147 5.565135 3.391881 3.387426 6.268331 1.107681 4.503074 4.499773 4.973431 4.499819 3.899779 2.241755 6.656475 6.278723 3.524783 3.517270 7.359728 0.000000 6.659404 4.638231 7.469290 8.805451 7.237451 3.446193 9.780288 8.407018 2.172099 3.921894 9.611356 5.382435 1.096293 3.437673 2.180385 9.194797 6.316036 7.239981 10.799121 8.497646 2.511421 5.017257 10.524516 5.288541 0.000000 6.656881 4.638328 7.468481 8.804000 7.238922 3.446221 9.779968 8.409401 3.921910 2.172118 9.612741 5.379767 3.437673 1.096294 2.180371 9.192008 6.318550 7.236041 10.798331 8.501509 5.017268 2.511416 10.526486 5.283557 4.347116 0.000000 7.545152 5.365071 8.413280 9.798785 8.151250 3.941981 10.800852 9.343735 3.447941 3.447933 10.605308 6.167277 2.183633 2.183623 1.095392 10.185892 7.160326 8.124290 11.844833 9.386340 4.357749 4.357728 11.524821 5.989529 2.516224 2.516204 0.000000 C13H12N2 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 0 0 0 184.15249999999997 AuxInfo=1/0/N:11,15,7,8,13,14,4,5,9,10,12,3,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:27NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s2;s4;s5;s6;s6;s7s8;s1s2;s9;s10;s13s14;s4;s5;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9871336 0.2301885 0.2228266 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= 6555 NPrTT= 33762 LenC2= 5814 LenP2D= 19516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.51D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 167 167 167 167 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -611.023575743800 -611.065249726767 -0.041673982966 -611.189163951434 -0.123914224667 -610.665623488021 0.523540463413 -611.189151688793 -0.523528200772 -611.250315246636 -0.061163557842 -611.250906488729 -0.000591242094 -611.251011046355 -0.000104557626 -611.251017862001 -0.000006815646 -611.251020280650 -0.000002418649 -611.251041167101 -0.000020886451 -611.251041507230 -0.000000340129 -611.251041423720 0.000000083509 -611.251041543511 -0.000000119790 -611.251041550502 -0.000000006991 -611.251041550771 -0.000000000269 -611.251041550883 -0.000000000112 -611.251041550894 -0.000000000012 -611.251041551 18 6.080493461547e+02 -3.093848602983e+03 1.037711009327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595620. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.55D-15 1.19D-09 XBig12= 5.47D+02 1.47D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.55D-15 1.19D-09 XBig12= 7.74D+01 1.99D+00. 81 vectors produced by pass 2 Test12= 7.55D-15 1.19D-09 XBig12= 3.72D-01 8.75D-02. 81 vectors produced by pass 3 Test12= 7.55D-15 1.19D-09 XBig12= 9.40D-05 1.42D-03. 62 vectors produced by pass 4 Test12= 7.55D-15 1.19D-09 XBig12= 3.84D-08 3.44D-05. 11 vectors produced by pass 5 Test12= 7.55D-15 1.19D-09 XBig12= 2.35D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 1.19D-09 XBig12= 8.00D-16 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 400 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.501 5.003 120.818 -0.019 0.050 102.578 442.343 21.030 242.813 -0.077 0.137 194.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1192.700S 2017-06-21T02:34:41.000+02:00 -14.04808 -13.99097 -9.98340 -9.95550 -9.93595 -9.91071 -9.90893 -9.90424 -9.90174 -9.90071 -9.90071 -9.89723 -9.89720 -9.89635 -9.89591 -0.89907 -0.83757 -0.77125 -0.75777 -0.68625 -0.67546 -0.66746 -0.66052 -0.59234 -0.56375 -0.54331 -0.54037 -0.51106 -0.49644 -0.46573 -0.45272 -0.43221 -0.42228 -0.40269 -0.39225 -0.38533 -0.38050 -0.37280 -0.36961 -0.36603 -0.32766 -0.31713 -0.31649 -0.31010 -0.30239 -0.29715 -0.25155 -0.25071 -0.22568 -0.21921 -0.18905 -0.18330 -0.05124 -0.03692 -0.03037 -0.02406 0.00010 0.03727 0.09614 0.10358 0.10569 0.10898 0.11597 0.13166 0.13733 0.14223 0.14612 0.14691 0.15629 0.15651 0.17115 0.18384 0.19272 0.21447 0.22459 0.22830 0.22980 0.24661 0.24799 0.26972 0.27310 0.27808 0.28583 0.28831 0.29586 0.30356 0.32142 0.33071 0.33384 0.34380 0.34491 0.34978 0.35507 0.36300 0.37295 0.37666 0.37870 0.38431 0.38445 0.39297 0.40231 0.40283 0.40766 0.41497 0.42538 0.43197 0.43799 0.43950 0.45918 0.47197 0.47712 0.48143 0.48250 0.48355 0.52306 0.57178 0.58395 0.58746 0.59973 0.61441 0.62254 0.62582 0.63049 0.64193 0.64360 0.65463 0.68563 0.68714 0.70858 0.75247 0.75527 0.81316 0.83866 0.89150 0.90213 0.90946 0.91849 0.92335 0.95109 0.96411 0.97621 1.00776 1.02495 1.04069 1.04547 1.09112 1.11409 1.13215 1.16034 1.16483 1.21450 1.23508 1.28303 1.30095 1.36836 1.41188 1.45429 1.50767 1.51788 22.27468 22.32017 22.45321 22.54166 22.54975 22.56082 22.56202 22.63408 22.64224 22.67168 22.67581 22.77122 22.77797 31.48221 31.55504 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 25 26 27 N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.396336 -0.164706 0.427035 -0.426699 -0.328966 0.309789 -0.200215 -0.221732 -0.376315 -0.376275 -0.254263 -0.222156 -0.204347 -0.204454 -0.256906 0.214383 0.321350 0.306108 0.225260 0.225980 0.242136 0.242095 0.227907 0.220334 0.222701 0.222691 0.225601 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N C C C C C C C C C C C C C -0.090228 -0.164706 0.427035 -0.212315 -0.007616 0.309789 0.025045 0.004248 -0.134179 -0.134180 -0.026356 -0.001821 0.018354 0.018236 -0.031305 0.00000 4.25347344e-01 1.08834295e+00 -3.47269873e-03 2.66500598e+02 5.00347855e+00 1.20818352e+02 -1.86827006e-02 5.03774014e-02 1.02578110e+02 -62.4935 -8.2030 -3.2502 -0.0002 0.0006 0.0008 10.4294 39.6139 56.1934 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -62.4900 39.4900 56.1877 73.9352 142.8693 176.9335 250.0007 288.0563 332.9182 404.1277 411.3456 444.8664 476.8380 504.0022 520.3670 557.6426 591.8873 613.6385 614.0662 695.7694 698.6312 720.2852 755.1484 764.8140 778.1150 835.5392 842.3935 882.8261 900.5281 916.9731 944.7908 963.4910 971.9097 982.0379 983.6412 984.2052 1005.8853 1021.8195 1024.2033 1074.0281 1083.7572 1102.8868 1167.6591 1171.5315 1176.8193 1186.3376 1208.1791 1298.5343 1304.4707 1323.8131 1370.3327 1381.7006 1397.0787 1433.8267 1434.2737 1477.1406 1485.8567 1525.6630 1579.1912 1600.7859 1605.4191 1615.7742 1666.9015 2986.6494 3105.7574 3121.9102 3128.8698 3130.7596 3142.6933 3145.6885 3151.9775 3164.1176 3165.6141 3183.2936 3550.3055 3.8239 4.5762 5.1186 4.2314 5.4558 3.4470 4.9046 4.7901 3.4232 2.9526 2.9766 5.9621 5.9185 4.2427 2.6914 4.3578 1.1920 6.3596 6.4287 2.0366 1.9795 4.7379 2.4007 1.7113 3.1248 1.2429 1.2737 4.1925 1.6602 1.4131 1.4702 1.3655 1.3422 1.7178 4.5963 3.3777 1.2971 2.1800 2.2365 1.5421 1.6362 2.9604 1.0515 1.0562 1.1298 1.1175 2.6613 1.7018 1.3774 1.6149 6.1193 2.6856 1.8886 2.2732 2.3921 2.3329 2.2509 2.1729 6.2179 4.8977 5.5599 6.0475 6.3592 1.0887 1.0886 1.0842 1.0880 1.0866 1.0932 1.0922 1.0964 1.0993 1.1015 1.0962 1.0766 0.0088 0.0042 0.0095 0.0136 0.0656 0.0636 0.1806 0.2342 0.2235 0.2841 0.2967 0.6952 0.7929 0.6350 0.4294 0.7984 0.2460 1.4109 1.4282 0.5809 0.5693 1.4483 0.8066 0.5898 1.1147 0.5112 0.5325 1.9252 0.7932 0.7001 0.7732 0.7468 0.7470 0.9760 2.6202 1.9277 0.7732 1.3411 1.3823 1.0481 1.1323 2.1216 0.8447 0.8541 0.9218 0.9266 2.2888 1.6907 1.3809 1.6675 6.7702 3.0208 2.1718 2.7535 2.8993 2.9991 2.9279 2.9799 9.1361 7.3946 8.4429 9.3023 10.4106 5.7215 6.1866 6.2259 6.2755 6.2749 6.3617 6.3680 6.4177 6.4845 6.5036 6.5446 7.9950 4.8785 0.4562 0.2673 3.9619 3.4020 9.6151 0.2128 3.7830 10.0502 0.4084 0.2483 0.0393 5.1676 10.3603 22.7745 5.0374 58.7855 0.7741 1.2099 32.0504 45.7107 16.4448 50.5642 88.1948 17.9014 0.0307 0.1485 13.5951 9.7720 8.8793 9.2318 0.0303 0.1992 0.3617 0.8501 0.5312 3.6627 13.1442 10.7820 11.1806 21.4626 89.6961 0.3178 0.6279 1.8741 3.1803 61.9679 0.5297 0.0134 19.3537 2.0613 22.9801 26.3499 53.1202 1.8487 159.2410 44.9216 326.2513 5.7503 108.9853 134.6679 85.4000 688.7707 57.8255 16.6003 5.0371 6.1418 0.2546 32.9987 24.0637 35.8974 26.4047 18.2563 15.6863 28.4587 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.11 -0.03 -0.19 -0.04 0.03 0.19 -0.05 0.00 0.00 -0.07 0.00 0.00 0.14 -0.03 -0.17 0.01 0.03 0.17 0.01 0.00 0.00 0.04 0.00 0.00 0.16 0.00 0.00 -0.11 0.00 0.00 0.32 0.00 0.00 0.05 0.00 0.00 -0.19 -0.04 -0.32 -0.06 0.04 0.32 -0.06 0.00 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