Gaussian 09 GINC-KIMIK2019 CBGUSER 000232518 EM64L-G09RevD.01 20-Dec-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 180.11919999999992 0 1 AuxInfo=1/0/N:12,13,8,9,10,11,5,7,6,14,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,14.1/rA:28OO1NNC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s5;s5;s7s8;s7s9;s3;s3;s1s2s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18631.inp" -scrdir="/scratch/" chk=000232518.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 000232518 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 28 14 7 12 13 6 26 27 6 8 9 14 15 10 11 10 16 11 17 18 19 20 21 22 23 24 25 1.3736 0.9944 1.207 1.4212 1.4886 1.4886 1.4874 1.0173 1.0193 1.5111 1.4015 1.4037 1.5292 1.1296 1.4162 1.4173 1.3916 1.091 1.3895 1.0949 1.0875 1.0879 1.1014 1.1026 1.1046 1.1025 1.1014 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 14 7 7 12 6 6 26 6 6 8 4 4 4 5 5 14 3 3 10 5 5 10 5 5 11 7 7 8 7 7 9 3 3 3 20 20 21 3 3 3 23 23 24 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 28 12 13 13 26 27 27 8 9 9 5 14 15 14 15 15 10 11 11 10 16 16 11 17 17 8 18 18 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 6 6 112.8917 116.9011 116.9026 111.7452 110.0189 110.9664 107.2031 119.8683 121.1068 119.0102 114.4784 106.3715 107.3855 109.7953 110.44 108.1114 120.6417 120.6168 118.4497 120.8468 119.9799 119.173 120.8565 119.5957 119.5404 120.4124 120.4541 119.1301 120.4185 120.4729 119.1068 113.6643 109.4886 109.6213 108.4973 108.5694 106.7635 109.4976 113.6731 109.6214 108.5191 106.7612 108.5313 120.3505 109.2766 130.3655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 12 12 13 13 7 7 7 13 13 13 7 7 7 12 12 12 26 26 26 27 27 27 8 8 8 9 9 9 6 6 9 9 6 6 8 8 4 4 5 5 15 15 3 3 11 11 3 3 10 10 5 5 16 16 5 5 17 17 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 14 14 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 14 14 14 14 14 14 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 2 6 10 11 10 11 20 21 22 20 21 22 23 24 25 23 24 25 5 14 15 5 14 15 4 14 15 4 14 15 10 16 10 16 11 17 11 17 1 2 1 2 1 2 8 18 8 18 9 19 9 19 7 18 7 18 7 19 7 19 1.2723 -179.6168 -25.1171 161.1837 -161.4425 24.8583 -65.2607 173.2376 56.4313 73.2098 -48.2919 -165.0983 -173.1275 65.3302 -56.3186 48.4028 -73.1396 165.2116 61.1002 -177.4616 -61.8992 -57.3706 64.0676 179.63 -109.9692 130.4918 11.3659 68.6217 -50.9172 -170.0431 178.2932 -1.9071 -0.3273 179.4724 -178.2633 2.7327 0.3396 -178.6645 123.708 -57.2989 -111.9091 67.084 8.6368 -172.3701 -173.0222 6.3011 0.8111 -179.8656 173.0359 -6.4736 -0.799 179.6915 -0.255 -179.5872 179.9438 0.6116 0.2304 179.7466 179.235 -1.2488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5783 LenP2D= 19589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.38D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00233 0.00430 0.00523 0.00557 0.00718 0.01410 0.01463 0.01820 0.01990 0.02012 0.02046 0.02090 0.02106 0.02139 0.02154 0.02221 0.02437 0.04528 0.05120 0.05988 0.06723 0.06933 0.06947 0.07229 0.07268 0.15077 0.15846 0.15967 0.15981 0.15999 0.16000 0.16000 0.16002 0.16022 0.16046 0.16170 0.16230 0.16439 0.17065 0.18850 0.21989 0.22555 0.22986 0.24471 0.24689 0.24988 0.25165 0.26113 0.28147 0.30134 0.30717 0.32131 0.33055 0.33172 0.33395 0.33403 0.33521 0.33524 0.33622 0.34138 0.34267 0.34699 0.35032 0.35326 0.37440 0.40601 0.41452 0.44156 0.44266 0.44643 0.44756 0.45794 0.46653 0.48382 0.49243 0.50190 0.94555 RFO step: Lambda=-1.75382551D-07. 1 2 3 0.00167883 0.00000317 0.00000000 0.00000398 0.00000274 0.00000274 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 A44 A45 A46 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 2.63625 1.88154 2.36724 2.64489 2.77231 2.77264 2.77866 1.93209 1.93722 2.91668 2.67262 2.67937 2.89023 2.09037 2.70516 2.70887 2.66117 2.07398 2.65621 2.07332 2.06663 2.06693 2.09705 2.08151 2.09658 2.08152 2.09694 2.09651 1.90699 2.09451 2.09566 2.09289 1.98990 1.98146 1.98793 2.11404 2.11087 2.05820 2.01832 1.87377 1.92940 1.88945 1.87980 1.86732 2.11786 2.11532 2.05000 2.12173 2.08423 2.07723 2.11891 2.08560 2.07866 2.10745 2.10172 2.07401 2.11006 2.09922 2.07391 1.95356 1.91043 1.95158 1.88241 1.88164 1.88152 1.91017 1.95383 1.95211 1.88184 1.88135 1.88180 2.13771 1.95140 2.19371 -0.04646 3.06763 -0.00982 3.13348 -3.13431 0.00899 -1.05714 3.13996 1.05623 2.06738 -0.01870 -2.10243 -3.14154 1.05627 -1.05787 0.01713 -2.06824 2.10081 0.72678 2.83758 -1.41464 -1.58868 0.52212 2.55309 -2.24404 1.93683 -0.07657 0.88434 -1.21798 3.05181 3.12317 -0.01862 -0.00559 3.13581 -3.12851 0.01827 0.00028 -3.13613 2.64040 -0.52976 -1.45259 1.66044 0.56895 -2.60121 3.14109 -0.00361 -0.00214 3.13634 3.13687 -0.00468 -0.00308 3.13856 0.00660 -3.13193 -3.13480 0.00986 0.00405 -3.13758 3.14048 -0.00115 -0.00002 -0.00002 -0.00006 0.00009 0.00003 0.00004 -0.00009 0.00002 0.00001 0.00009 0.00003 0.00000 0.00001 -0.00004 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00003 0.00004 -0.00005 -0.00002 0.00007 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00006 0.00000 -0.00003 -0.00007 0.00000 0.00003 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00006 -0.00005 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00002 0.00003 -0.00001 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 -0.00004 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00010 0.00006 0.00006 0.00005 0.00010 0.00008 -0.00003 0.00003 -0.00002 -0.00015 0.00014 0.00007 -0.00007 -0.00011 0.00002 -0.00007 -0.00002 0.00004 0.00003 0.00001 0.00006 0.00009 0.00004 0.00000 0.00004 -0.00001 0.00001 0.00005 -0.00010 0.00004 -0.00015 0.00006 0.00000 0.00032 0.00037 -0.00011 0.00021 -0.00009 0.00039 -0.00029 -0.00045 0.00007 0.00003 0.00026 0.00005 -0.00008 0.00003 0.00003 0.00006 -0.00009 0.00004 0.00006 -0.00011 -0.00001 -0.00004 0.00004 -0.00001 -0.00003 0.00004 0.00009 -0.00004 -0.00018 0.00015 -0.00003 0.00001 -0.00001 -0.00002 -0.00010 0.00012 0.00004 -0.00002 -0.00004 0.00005 0.00000 -0.00002 0.00059 0.00036 0.00033 0.00059 0.00056 -0.00115 -0.00137 -0.00125 -0.00139 -0.00161 -0.00149 0.00063 0.00049 0.00060 0.00086 0.00073 0.00084 0.00417 0.00429 0.00420 0.00328 0.00341 0.00331 -0.00031 -0.00025 -0.00060 0.00003 0.00009 -0.00027 0.00003 0.00003 -0.00029 -0.00030 0.00001 0.00014 0.00033 0.00046 -0.00150 -0.00086 -0.00116 -0.00053 -0.00096 -0.00032 0.00027 0.00070 0.00030 0.00073 -0.00023 -0.00052 -0.00026 -0.00054 -0.00002 -0.00045 -0.00002 -0.00045 -0.00006 0.00022 -0.00018 0.00010 -0.00002 -0.00007 -0.00013 0.00017 0.00004 0.00010 -0.00027 -0.00003 -0.00004 0.00034 -0.00001 -0.00010 0.00009 -0.00005 -0.00003 0.00010 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00010 -0.00004 -0.00002 0.00001 -0.00001 -0.00004 0.00005 0.00024 -0.00026 0.00013 0.00014 0.00015 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00020 -0.00003 0.00003 -0.00036 0.00007 0.00008 -0.00028 0.00025 0.00004 0.00002 -0.00007 0.00005 0.00000 -0.00004 0.00004 -0.00005 -0.00010 0.00015 -0.00004 0.00002 0.00003 -0.00011 -0.00002 0.00015 -0.00009 -0.00001 0.00007 -0.00008 -0.00009 0.00023 -0.00008 0.00001 0.00001 0.00022 -0.00020 -0.00002 -0.00043 -0.00056 0.00079 0.00077 -0.00051 -0.00054 -0.00108 -0.00088 -0.00105 0.00023 0.00042 0.00025 -0.00038 -0.00016 -0.00027 -0.00168 -0.00146 -0.00157 0.00206 0.00170 0.00179 0.00190 0.00154 0.00163 -0.00138 -0.00120 -0.00114 -0.00145 -0.00127 -0.00122 -0.00007 -0.00007 0.00000 0.00000 0.00007 -0.00025 0.00000 -0.00032 -0.00063 -0.00076 -0.00063 -0.00076 -0.00068 -0.00081 -0.00005 0.00007 -0.00003 0.00010 0.00005 0.00007 0.00003 0.00004 0.00001 -0.00011 0.00001 -0.00011 -0.00002 -0.00003 0.00030 0.00029 0.00008 -0.00001 -0.00007 0.00022 0.00013 0.00019 -0.00030 0.00000 -0.00006 0.00019 0.00013 -0.00002 0.00003 -0.00017 -0.00001 0.00002 -0.00001 0.00003 0.00005 0.00002 0.00006 0.00000 0.00000 -0.00002 0.00006 -0.00002 -0.00003 0.00009 0.00014 -0.00020 0.00000 0.00022 0.00016 0.00030 0.00039 -0.00011 0.00016 -0.00005 0.00059 -0.00032 -0.00042 -0.00029 0.00010 0.00034 -0.00024 0.00016 0.00007 0.00005 -0.00001 -0.00004 0.00004 0.00003 -0.00007 -0.00006 -0.00014 0.00020 -0.00005 -0.00002 0.00007 -0.00002 -0.00005 -0.00003 0.00006 -0.00003 0.00008 -0.00009 -0.00012 0.00013 0.00004 0.00004 0.00000 0.00017 -0.00015 -0.00001 -0.00045 0.00003 0.00115 0.00110 0.00008 0.00003 -0.00223 -0.00226 -0.00230 -0.00116 -0.00119 -0.00124 0.00025 0.00034 0.00033 -0.00082 -0.00073 -0.00074 0.00622 0.00599 0.00599 0.00518 0.00495 0.00495 -0.00169 -0.00145 -0.00175 -0.00143 -0.00119 -0.00149 -0.00004 -0.00004 -0.00029 -0.00030 0.00008 -0.00011 0.00034 0.00014 -0.00213 -0.00162 -0.00179 -0.00128 -0.00165 -0.00114 0.00022 0.00078 0.00027 0.00083 -0.00018 -0.00045 -0.00023 -0.00050 -0.00001 -0.00056 -0.00001 -0.00055 -0.00007 0.00019 0.00012 0.00039 2.63633 1.88154 2.36717 2.64511 2.77244 2.77283 2.77836 1.93209 1.93716 2.91687 2.67275 2.67935 2.89026 2.09021 2.70516 2.70889 2.66116 2.07401 2.65626 2.07334 2.06668 2.06693 2.09705 2.08148 2.09664 2.08150 2.09691 2.09660 1.90713 2.09431 2.09566 2.09311 1.99006 1.98176 1.98832 2.11393 2.11103 2.05815 2.01891 1.87345 1.92898 1.88915 1.87990 1.86766 2.11762 2.11549 2.05007 2.12178 2.08422 2.07719 2.11895 2.08563 2.07859 2.10739 2.10158 2.07421 2.11001 2.09921 2.07397 1.95354 1.91038 1.95155 1.88246 1.88161 1.88160 1.91008 1.95371 1.95224 1.88188 1.88139 1.88180 2.13788 1.95126 2.19370 -0.04692 3.06766 -0.00867 3.13458 -3.13423 0.00901 -1.05937 3.13770 1.05393 2.06622 -0.01989 -2.10367 -3.14129 1.05661 -1.05754 0.01632 -2.06897 2.10007 0.73301 2.84357 -1.40865 -1.58350 0.52707 2.55803 -2.24573 1.93538 -0.07832 0.88291 -1.21916 3.05032 3.12313 -0.01866 -0.00589 3.13551 -3.12842 0.01816 0.00062 -3.13599 2.63827 -0.53137 -1.45438 1.65916 0.56731 -2.60234 3.14132 -0.00284 -0.00187 3.13716 3.13669 -0.00513 -0.00331 3.13805 0.00659 -3.13249 -3.13481 0.00930 0.00398 -3.13739 3.14060 -0.00076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000024 0.007322 0.001679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.112370e-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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 28 14 7 12 13 6 26 27 6 8 9 14 15 10 11 10 16 11 17 18 19 20 21 22 23 24 25 1.395 0.9957 1.2527 1.3996 1.467 1.4672 1.4704 1.0224 1.0251 1.5434 1.4143 1.4179 1.5294 1.1062 1.4315 1.4335 1.4082 1.0975 1.4056 1.0972 1.0936 1.0938 1.1097 1.1015 1.1095 1.1015 1.1097 1.1094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A44 A45 A46 14 7 7 12 6 6 26 6 6 8 4 4 4 5 5 14 3 3 10 5 5 10 5 5 11 7 7 8 7 7 9 3 3 3 20 20 21 3 3 3 23 23 24 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 28 12 13 13 26 27 27 8 9 9 5 14 15 14 15 15 10 11 11 10 16 16 11 17 17 8 18 18 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 6 6 109.2626 120.0065 120.0725 119.9137 114.0128 113.5291 113.9001 121.1257 120.9437 117.9264 115.6414 107.359 110.5464 108.2573 107.7047 106.9895 121.3443 121.1992 117.4564 121.5663 119.4174 119.0164 121.4045 119.4963 119.0986 120.7478 120.4199 118.8321 120.8974 120.2766 118.826 111.9305 109.4597 111.8172 107.8539 107.8103 107.8033 109.4449 111.9461 111.8474 107.8214 107.7932 107.8191 122.4817 111.8072 125.6902 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 28 28 12 12 13 13 7 7 7 13 13 13 7 7 7 12 12 12 26 26 26 27 27 27 8 8 8 9 9 9 6 6 9 9 6 6 8 8 4 4 5 5 15 15 3 3 11 11 3 3 10 10 5 5 16 16 5 5 17 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 14 14 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 14 14 14 14 14 14 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 2 6 10 11 10 11 20 21 22 20 21 22 23 24 25 23 24 25 5 14 15 5 14 15 4 14 15 4 14 15 10 16 10 16 11 17 11 17 1 2 1 2 1 2 8 18 8 18 9 19 9 19 7 18 7 18 7 19 7 -2.6622 175.762 -0.5625 179.5354 -179.5829 0.5149 -60.5696 179.9065 60.5175 118.4524 -1.0715 -120.4605 -179.9969 60.5198 -60.6113 0.9817 -118.5016 120.3674 41.6415 162.5814 -81.0529 -91.0246 29.9153 146.2811 -128.5739 110.9723 -4.3871 50.6689 -69.7849 174.8557 178.9446 -1.0666 -0.3204 179.6684 -179.2502 1.0467 0.0162 -179.6869 151.2839 -30.3527 -83.2273 95.136 32.5985 -149.0382 179.9715 -0.2069 -0.1229 179.6988 179.7296 -0.2682 -0.1762 179.826 0.378 -179.4465 -179.6108 0.5647 0.2322 -179.7701 179.9364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:12,13,8,9,10,11,5,7,6,14,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,14.1/rA:28OO1NNC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s5;s5;s7s8;s7s9;s3;s3;s1s2s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.240368 0.000000 7.263384 6.725209 0.000000 3.397127 2.986276 6.462063 0.000000 3.361607 3.133098 4.243346 2.521550 0.000000 2.368976 2.487170 5.752222 1.487375 1.511087 0.000000 5.876769 5.402421 1.421220 5.119013 2.827124 4.337777 0.000000 4.172355 4.438564 3.733954 3.523580 1.401472 2.521273 2.436649 0.000000 4.094199 3.092808 3.732744 3.198127 1.403697 2.538784 2.435933 2.417143 0.000000 5.370236 5.410012 2.465175 4.711858 2.429096 3.807457 1.416189 1.391560 2.795934 0.000000 5.307909 4.364364 2.465832 4.470370 2.429387 3.817712 1.417298 2.796240 1.389531 2.434480 0.000000 7.967821 7.779118 1.488575 7.432085 5.119889 6.593164 2.479945 4.259905 4.907781 2.872373 3.774674 0.000000 7.926286 7.083310 1.488595 7.277973 5.119468 6.598584 2.479982 4.908847 4.257036 3.774470 2.871382 2.464479 0.000000 1.373625 1.207013 6.483998 2.415115 2.487328 1.529161 5.086733 3.640603 2.986570 4.791375 4.310341 7.386169 7.080046 0.000000 2.351138 3.322982 6.237618 2.119508 2.179809 1.129595 4.845887 2.617889 3.462904 4.006944 4.606331 6.864532 7.234782 2.165237 0.000000 4.179272 4.922191 4.607033 3.708953 2.163903 2.724038 3.420089 1.090998 3.409289 2.146344 3.887216 4.885048 5.872928 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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 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 -18.79993 -18.76188 -14.02140 -13.97611 -10.02938 -9.94408 -9.94030 -9.92590 -9.92552 -9.89954 -9.89868 -9.89620 -9.89519 -9.89506 -1.03079 -0.94341 -0.86270 -0.82004 -0.76978 -0.69254 -0.68140 -0.65165 -0.64761 -0.59718 -0.55047 -0.54699 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0.50633 0.21409 0.47315 0.15513 3.9734 0.3356 -0.9262 4.0937 -77.3463 -80.3347 -80.5593 -2.0353 2.5455 -0.0744 2.0671 -0.9213 -1.1459 -2.0353 2.5455 -0.0744 55.8822 16.6315 -7.6961 6.4459 -19.6828 -47.8042 -32.3181 -8.9837 -3.2570 -18.5762 -3578.8121 -599.7999 -357.9579 82.0228 106.1623 -17.3776 21.7360 -37.6581 56.4660 -742.2985 -656.4225 -150.2239 32.5606 -5.4448 34.3622 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 0 180.11919999999992 AuxInfo=1/0/N:12,13,8,9,10,11,5,7,6,14,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,14.1/rA:28OO1NNC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s5;s5;s7s8;s7s9;s3;s3;s1s2s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322146 0.000000 6.770905 7.034117 0.000000 3.608004 2.797301 6.584331 0.000000 3.128145 3.313454 4.280196 2.551169 0.000000 2.422930 2.478695 5.823529 1.470402 1.543441 0.000000 5.478175 5.732019 1.399614 5.223101 2.880586 4.423942 0.000000 3.686038 4.530380 3.752163 3.700961 1.414289 2.576655 2.468529 0.000000 4.003874 3.507960 3.751257 3.107044 1.417862 2.577413 2.469794 2.426690 0.000000 4.846804 5.593327 2.468312 4.886297 2.463438 3.879928 1.431510 1.408232 2.816019 0.000000 5.089418 4.789968 2.468268 4.447728 2.462323 3.877408 1.433471 2.813097 1.405608 2.448740 0.000000 7.485702 8.104139 1.467042 7.557748 5.173479 6.680863 2.482907 4.286549 4.952426 2.878345 3.808303 0.000000 7.650759 7.551195 1.467220 7.270759 5.172496 6.678865 2.483888 4.952013 4.283305 3.808268 2.877743 2.540041 0.000000 1.395046 1.252687 6.479626 2.417279 2.490080 1.529445 5.123281 3.523747 3.152675 4.717214 4.439466 7.397092 7.216284 0.000000 2.471682 3.267201 6.249758 2.127773 2.155056 1.106177 4.875589 2.617051 3.456623 4.022987 4.615837 6.900104 7.274400 2.133431 0.000000 3.619378 4.891828 4.630478 3.961135 2.174739 2.775396 3.455167 1.097502 3.424795 2.164944 3.910562 4.910044 5.924968 3.729423 2.354677 0.000000 4.179439 3.040120 4.628954 2.909055 2.178517 2.776378 3.456515 3.424414 1.097152 3.913139 2.163199 5.924581 4.905786 3.079056 3.828284 4.336684 0.000000 5.521172 6.541672 2.724998 5.786761 3.440874 4.736001 2.197851 2.159740 3.909286 1.093611 3.450906 2.531981 4.185913 5.581127 4.678349 2.467993 5.006438 0.000000 5.897198 5.281812 2.721696 5.120278 3.440987 4.734540 2.198218 3.906573 2.157455 3.449833 1.093774 4.182538 2.527503 5.158505 5.572989 5.004059 2.466533 4.373230 0.000000 7.130734 8.017218 2.144696 7.716593 5.220622 6.667784 2.822483 4.210063 5.178865 2.875461 4.176680 1.109710 3.279216 7.245564 6.795285 4.695307 6.188681 2.340349 4.672277 0.000000 8.503225 9.036905 2.107642 8.544807 6.190533 7.715710 3.389098 5.370762 5.831688 3.963793 4.575823 1.101485 2.576356 8.396209 7.978973 6.011520 6.735268 3.620167 4.733921 1.787242 0.000000 7.679807 8.363969 2.143113 7.462575 5.216018 6.657368 2.820277 4.203121 5.177973 2.865820 4.178720 1.109464 3.289988 7.564197 6.758847 4.688016 6.190160 2.319553 4.678746 1.793188 1.786468 0.000000 8.625357 8.624522 2.107615 8.332991 6.189779 7.714205 3.389608 5.832037 5.367747 4.575832 3.963216 2.576143 1.101492 8.262559 8.253701 6.736621 6.007267 4.737670 3.615730 3.345947 2.135315 3.355349 0.000000 7.384564 7.175923 2.145000 7.297741 5.218816 6.664422 2.823598 5.176507 4.206639 4.176695 2.873905 3.279630 1.109654 6.970921 7.348550 6.186600 4.691423 4.677228 2.331724 3.749240 3.347127 4.168395 1.786833 0.000000 7.919485 7.557135 2.143610 7.027343 5.216003 6.655879 2.822589 5.178737 4.199547 4.179206 2.866995 3.289707 1.109425 7.301494 7.320570 6.192030 4.682706 4.680389 2.320836 4.168084 3.354355 3.776408 1.786328 1.793211 0.000000 4.463664 3.739228 6.346992 1.022419 2.718610 2.104989 5.050506 3.710834 3.163043 4.758396 4.340873 7.296442 7.020438 3.330690 2.611221 4.020045 3.070647 5.625803 4.991733 7.579301 8.255156 7.094232 8.051785 7.183683 6.668671 0.000000 3.822402 2.349809 6.918794 1.025134 3.058812 2.101547 5.590450 4.376197 3.233652 5.468607 4.594961 8.021964 7.431228 2.468331 2.952822 4.770887 2.687287 6.447398 5.089719 8.203572 8.960034 8.034984 8.521124 7.336002 7.142151 1.716249 0.000000 0.995670 2.399539 7.334893 4.338056 3.937110 3.288427 6.101704 4.540697 4.602815 5.592375 5.637338 8.083676 8.115968 1.963154 3.442399 4.536421 4.647007 6.268645 6.338297 7.676105 9.057198 8.379359 9.080825 7.726069 8.427196 5.254784 4.362177 0.000000 1.5562771 0.3150245 0.3020550 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5775 LenP2D= 19562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.46D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.269357920694 -648.293327526432 -0.023969605739 -648.477027724478 -0.183700198046 -648.454243524576 0.022784199903 -648.553882153795 -0.099638629219 -648.560211473299 -0.006329319505 -648.560459466890 -0.000247993591 -648.560665764958 -0.000206298068 -648.560667215483 -0.000001450525 -648.560676831688 -0.000009616205 -648.560676907173 -0.000000075484 -648.560677024843 -0.000000117670 -648.560677117933 -0.000000093090 -648.560677123079 -0.000000005145 -648.560677123560 -0.000000000481 -648.560677123578 -0.000000000017 -648.560677123593 -0.000000000015 -648.560677124 17 6.459407529405e+02 -3.261888719049e+03 1.093233478360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56324083e+00 1.32051932e-01 -3.64385053e-01 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009145568 0.016241134 -0.023828135 -0.001388082 -0.061664099 0.034405542 0.008681604 -0.009655034 -0.017972240 -0.002220264 0.000767199 -0.001137717 -0.006304343 0.004814372 -0.004559184 -0.011295484 0.008469245 -0.001519365 0.014596822 0.002417371 0.008947171 -0.002446519 0.004221447 -0.002780947 -0.006307007 -0.007256387 0.004117107 0.006895694 0.002880458 -0.002407878 0.004531466 -0.004716175 0.001083474 -0.001007965 0.006106003 0.013348472 -0.000984341 0.006253832 0.013170077 0.002159792 0.052635259 -0.022604573 0.003635367 -0.015153358 0.007527058 -0.002253546 0.003152420 -0.001799764 -0.000284007 -0.000937262 0.000100549 0.000988263 0.002554638 -0.001474444 -0.000061845 -0.002640328 0.000761379 -0.002201975 -0.002335847 -0.006054003 -0.000057686 -0.001522317 0.000908210 0.002210322 -0.001378771 -0.000749178 0.000472730 0.001651371 -0.000557115 -0.002140962 -0.002531952 -0.005922505 0.002436202 -0.000212332 -0.001330079 0.001775414 0.011773165 0.003295026 -0.002008550 -0.011128469 0.003955845 0.001724470 -0.002805583 0.003077217 0.061664099 0.011809801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -648.575129427017 -648.575174142769 -0.000044715752 -648.575173662088 0.000000480681 -648.575174512788 -0.000000850701 -648.575174527072 -0.000000014284 -648.575174549108 -0.000000022036 -648.575174550208 -0.000000001100 -648.575174550293 -0.000000000085 -648.575174550293 0.000000000000 -648.575174550301 -0.000000000008 -648.575174550 10 6.454245966015e+02 -3.249857586629e+03 1.087574840995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 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 -18.809921 -18.765903 -14.022379 -13.966969 -10.034381 -9.944520 -9.942930 -9.931925 -9.931908 -9.899577 -9.898649 -9.898094 -9.895249 -9.894801 -1.016283 -0.935955 -0.867203 -0.807373 -0.759710 -0.687547 -0.677498 -0.656128 -0.646288 -0.595051 -0.544976 -0.541262 -0.511090 -0.477183 -0.467631 -0.438732 -0.429494 -0.416967 -0.415547 -0.398421 -0.391514 -0.387795 -0.374212 -0.371266 -0.366494 -0.357563 -0.350576 -0.341900 -0.329010 -0.321498 -0.312993 -0.290155 -0.274203 -0.253217 -0.231711 -0.219154 -0.177087 -0.158347 -0.051601 -0.030400 -0.009779 0.039954 0.068525 0.078750 0.082424 0.093352 0.100599 0.109662 0.124784 0.132601 0.135435 0.139571 0.140508 0.148545 0.156598 0.160327 0.176132 0.181783 0.197103 0.200998 0.213526 0.215635 0.216171 0.236301 0.237387 0.248763 0.263025 0.278205 0.301573 0.315767 0.320592 0.323919 0.327659 0.336942 0.345060 0.352019 0.357332 0.363078 0.365579 0.380644 0.388291 0.396840 0.415800 0.425764 0.429094 0.437329 0.440200 0.451915 0.460397 0.471248 0.486589 0.497229 0.523199 0.531177 0.551523 0.568644 0.581752 0.601241 0.620233 0.632322 0.648466 0.667079 0.672743 0.702226 0.717873 0.748890 0.755171 0.768424 0.804652 0.816386 0.828746 0.842255 0.849857 0.906731 0.914161 0.952922 0.969097 0.981362 0.988101 1.005936 1.026739 1.030278 1.051209 1.054356 1.073325 1.096769 1.101624 1.115968 1.127603 1.154961 1.167569 1.283292 1.305447 1.314976 1.380538 1.421238 1.497270 1.563817 1.616600 1.713876 22.293461 22.440777 22.523906 22.567796 22.578444 22.587099 22.637550 22.671736 22.750784 22.797459 31.497065 31.554329 41.459987 41.533519 29.115973 29.117220 22.047458 22.048975 15.957148 15.957798 15.957385 15.957629 15.958262 15.954796 15.954612 15.954595 15.954670 15.954796 2.510263 2.845133 1.826047 1.747277 1.568443 1.662094 1.480757 1.553868 1.675785 1.650064 1.648312 1.633444 1.519185 1.153112 1.342432 1.341109 1.401514 2.235565 1.010538 1.266302 1.522673 1.619631 1.658022 1.184459 0.994287 1.495119 1.553196 1.180417 1.921309 1.173960 1.574296 1.406534 2.401532 1.485199 2.193489 1.142720 1.655493 1.587402 2.212779 1.379809 1.726597 1.565584 1.426831 1.237955 1.307029 1.190483 1.123472 1.652660 1.321200 1.375968 1.782827 0.855835 1.199108 1.776872 1.286943 1.175003 1.409578 1.400847 1.089474 1.500634 1.600554 1.697952 1.252415 1.616336 1.545986 1.841520 1.295649 1.793555 1.468930 1.843758 1.453935 1.799367 1.564387 1.648331 1.911606 1.331425 1.743518 1.846509 1.869327 1.926643 1.898374 1.833112 2.066000 1.617883 2.290233 2.034823 1.807957 2.144056 2.256658 1.794618 2.241431 2.775467 2.033317 2.283361 2.112339 2.077373 2.325594 2.501863 2.986432 2.652941 2.336603 2.188781 2.296015 2.249462 2.079365 2.410715 2.576733 2.527803 2.498310 2.638759 2.626139 3.051073 2.951041 2.958704 2.839641 2.892600 2.865352 2.826883 2.905651 2.789148 2.643782 2.830445 2.577762 3.062517 2.989505 2.567608 2.847740 2.824485 2.721802 2.776778 2.735332 2.989258 2.704004 2.818605 2.942980 3.209308 3.145282 3.997887 4.845758 5.131989 57.411318 57.399977 57.391264 57.394435 57.411408 57.407172 57.399454 57.385790 57.400128 57.383416 80.073290 80.069713 105.853864 105.841999 6.454245966015D+02 PT1687.500S 2017-12-20T03:43:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.410563 -0.213854 -0.171347 -0.530480 0.525422 -0.429050 0.469463 -0.492198 -0.404734 -0.362229 -0.372926 -0.643693 -0.644030 0.187853 0.257078 0.234587 0.264768 0.223260 0.224113 0.225292 0.225583 0.231846 0.225420 0.225541 0.232936 0.270640 0.279578 0.371723 0.00000 -9.94452 -9.94293 -9.93193 -9.93191 -9.89958 -9.89865 -9.89809 -9.89525 -9.89480 -1.01628 -0.93595 -0.86720 -0.80737 -0.75971 -0.68755 -0.67750 -0.65613 -0.64629 -0.59505 -0.54498 -0.54126 -0.51109 -0.47718 -0.46763 -0.43873 -0.42949 -0.41697 -0.41555 -0.39842 -0.39151 -0.38779 -0.37421 -0.37127 -0.36649 -0.35756 -0.35058 -0.34190 -0.32901 -0.32150 -0.31299 -0.29015 -0.27420 -0.25322 -0.23171 -0.21915 -0.17709 -0.15835 -0.05160 -0.03040 -0.00978 0.03995 0.06853 0.07875 0.08242 0.09335 0.10060 0.10966 0.12478 0.13260 0.13544 0.13957 0.14051 0.14855 0.15660 0.16033 0.17613 0.18178 0.19710 0.20100 0.21353 0.21564 0.21617 0.23630 0.23739 0.24876 0.26303 0.27821 0.30157 0.31577 0.32059 0.32392 0.32766 0.33694 0.34506 0.35202 0.35733 0.36308 0.36558 0.38064 0.38829 0.39684 0.41580 0.42576 0.42909 0.43733 0.44020 0.45192 0.46040 0.47125 0.48659 0.49723 0.52320 0.53118 0.55152 0.56864 0.58175 0.60124 0.62023 0.63232 0.64847 0.66708 0.67274 0.70223 0.71787 0.74889 0.75517 0.76842 0.80465 0.81639 0.82875 0.84226 0.84986 0.90673 0.91416 0.95292 0.96910 0.98136 0.98810 1.00594 1.02674 1.03028 1.05121 1.05436 1.07333 1.09677 1.10162 1.11597 1.12760 1.15496 1.16757 1.28329 1.30545 1.31498 1.38054 1.42124 1.49727 1.56382 1.61660 1.71388 22.29346 22.44078 22.52391 22.56780 22.57844 22.58710 22.63755 22.67174 22.75078 22.79746 31.49706 31.55433 41.45999 41.53352 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 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 -18.80992 -18.76590 -14.02238 -13.96697 -10.03438 -9.94452 -9.94293 -9.93193 -9.93191 -9.89958 -9.89865 -9.89809 -9.89525 -9.89480 -1.01628 -0.93595 -0.86720 -0.80737 -0.75971 -0.68755 -0.67750 -0.65613 -0.64629 -0.59505 -0.54498 -0.54126 -0.51109 -0.47718 -0.46763 -0.43873 -0.42949 -0.41697 -0.41555 -0.39842 -0.39151 -0.38779 -0.37421 -0.37127 -0.36649 -0.35756 -0.35058 -0.34190 -0.32901 -0.32150 -0.31299 -0.29015 -0.27420 -0.25322 -0.23171 -0.21915 -0.17709 -0.15835 -0.05160 -0.03040 -0.00978 0.03995 0.06853 0.07875 0.08242 0.09335 0.10060 0.10966 0.12478 0.13260 0.13544 0.13957 0.14051 0.14855 0.15660 0.16033 0.17613 0.18178 0.19710 0.20100 0.21353 0.21564 0.21617 0.23630 0.23739 0.24876 0.26303 0.27821 0.30157 0.31577 0.32059 0.32392 0.32766 0.33694 0.34506 0.35202 0.35733 0.36308 0.36558 0.38064 0.38829 0.39684 0.41580 0.42576 0.42909 0.43733 0.44020 0.45192 0.46040 0.47125 0.48659 0.49723 0.52320 0.53118 0.55152 0.56864 0.58175 0.60124 0.62023 0.63232 0.64847 0.66708 0.67274 0.70223 0.71787 0.74889 0.75517 0.76842 0.80465 0.81639 0.82875 0.84226 0.84986 0.90673 0.91416 0.95292 0.96910 0.98136 0.98810 1.00594 1.02674 1.03028 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13237 0.85935 0.95666 0.88231 1.23927 1.18831 1.01659 0.47673 0.41234 0.23698 1.13254 0.85917 0.97580 0.85353 1.05070 1.06066 1.26461 0.35780 0.25278 0.43991 1.15906 0.83125 0.80593 0.69960 0.94469 1.00527 1.15004 0.08610 0.13996 0.33066 1.15926 0.83121 0.82641 0.78210 1.13978 1.05513 0.89618 0.44536 0.29513 0.16726 1.17436 0.81400 0.74998 0.39309 0.86979 0.88598 0.83899 -0.12786 -0.19107 0.09050 1.17432 0.81402 0.72989 0.64172 0.87298 0.92439 0.81606 0.07156 0.22583 0.06532 1.17442 0.81411 0.76614 0.32796 0.83052 0.90273 0.83138 -0.08760 -0.06421 0.10204 1.17440 0.81400 0.75024 0.57312 0.91904 0.88987 0.80108 0.11386 0.20262 0.21698 1.17438 0.81397 0.74901 0.56864 0.92403 0.88356 0.80445 0.12734 0.13784 0.22648 1.17431 0.81411 0.74493 0.53426 0.92140 0.87832 0.83521 0.07300 0.13246 0.24375 1.17431 0.81410 0.74518 0.53806 0.91289 0.88985 0.83181 0.02982 0.17617 0.23973 1.17426 0.81439 0.73336 0.70424 0.88314 0.88882 0.91303 0.18280 0.16496 0.18743 1.17426 0.81439 0.73334 0.70462 0.92274 0.83859 0.92365 0.21162 0.12934 0.19451 1.17471 0.81389 0.81240 0.24635 0.74668 0.85886 0.80631 0.15936 0.10848 0.09578 0.51344 0.23438 0.51610 0.25569 0.51460 0.23995 0.51814 0.24608 0.51811 0.24636 0.51082 0.25568 0.51347 0.27060 0.51101 0.25617 0.51346 0.27062 0.51089 0.25542 0.51101 0.25591 0.50086 0.22645 0.49396 0.20196 0.47362 0.15022 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 28 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.400932 -0.247509 -0.152561 -0.597833 0.502239 -0.336083 0.402514 -0.455202 -0.409689 -0.351754 -0.351930 -0.646429 -0.647059 0.177194 0.252184 0.228204 0.245455 0.235780 0.235523 0.233501 0.215934 0.232816 0.215923 0.233693 0.233076 0.272693 0.304084 0.376167 0.00000 1.90448769e+00 -8.10562883e-02 -2.62130475e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8407 -0.2060 -0.6663 4.8907 -76.1609 -82.4992 -78.2656 -1.6548 4.2366 -1.8362 2.8143 -3.5239 0.7096 -1.6548 4.2366 -1.8362 91.9417 2.6723 -3.6308 10.3883 -10.9056 -35.4764 -32.0206 -12.5866 -2.6088 -12.4287 -3635.3642 -535.6302 -424.3451 28.3759 105.4636 18.1801 39.2869 18.7096 80.9462 -760.1026 -652.1818 -160.9935 5.4014 6.6627 58.9930 0 -648.5751746 3.966E-9 4.265E-5 2.0923648,-2.6199502,0.5275854,-1.2302708,3.1498176,-1.3652017 C01 [X(C10H14N2O2)] 1.9044877 -0.0810563 -0.2621305 @ -0.000035479 0.000007357 0.000035722 0.000004301 0.000074271 0.000012138 0.000110177 -0.000030845 -0.000053295 -0.000005083 -0.000018185 -0.000108488 0.000067908 -0.000085728 -0.000032740 -0.000148871 0.000120227 0.000105222 -0.000098165 0.000020755 0.000006528 0.000007275 0.000000072 -0.000006518 -0.000011020 0.000016179 -0.000023866 0.000007743 0.000036809 0.000008820 -0.000005963 -0.000026266 0.000038097 0.000000710 0.000046140 -0.000007279 -0.000002855 -0.000037604 0.000015227 0.000050527 -0.000152656 -0.000034574 0.000024118 -0.000020496 0.000052097 -0.000007400 0.000007584 0.000002542 0.000000441 -0.000010192 0.000008815 0.000023484 -0.000010456 -0.000015410 0.000010816 -0.000003483 -0.000020553 -0.000002348 0.000001338 0.000000238 -0.000007627 0.000001806 -0.000001010 -0.000007049 0.000026303 -0.000000431 -0.000003862 0.000004641 -0.000010694 -0.000001581 0.000010527 -0.000008272 0.000000310 -0.000013519 0.000023991 0.000001224 0.000027582 0.000009484 0.000009894 -0.000021209 0.000009073 0.000018377 0.000029049 -0.000004866 180.11919999999992 AuxInfo=1/0/N:12,13,8,9,10,11,5,7,6,14,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,14.1/rA:28OO1NNC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s5;s5;s7s8;s7s9;s3;s3;s1s2s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000232518 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:12,13,8,9,10,11,5,7,6,14,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,14.1/rA:28OO1NNC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s5;s5;s7s8;s7s9;s3;s3;s1s2s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19266.inp" -scrdir="/scratch/" chk=000232518-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 000232518 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000276 0.000071 0.028229 0.009115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.990692e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 868.2829517430 168 392 168 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 28 28 28 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 0 180.11919999999992 AuxInfo=1/0/N:12,13,8,9,10,11,5,7,6,14,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,14.1/rA:28OO1NNC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s5;s5;s7s8;s7s9;s3;s3;s1s2s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322146 0.000000 6.770905 7.034116 0.000000 3.608005 2.797301 6.584332 0.000000 3.128145 3.313454 4.280196 2.551169 0.000000 2.422931 2.478695 5.823529 1.470402 1.543441 0.000000 5.478175 5.732019 1.399614 5.223101 2.880586 4.423942 0.000000 3.686038 4.530379 3.752163 3.700962 1.414289 2.576655 2.468528 0.000000 4.003874 3.507959 3.751257 3.107044 1.417862 2.577413 2.469795 2.426690 0.000000 4.846805 5.593327 2.468311 4.886298 2.463438 3.879929 1.431509 1.408233 2.816019 0.000000 5.089418 4.789968 2.468269 4.447728 2.462323 3.877408 1.433471 2.813097 1.405608 2.448741 0.000000 7.485702 8.104138 1.467041 7.557748 5.173479 6.680862 2.482907 4.286549 4.952426 2.878345 3.808302 0.000000 7.650760 7.551195 1.467221 7.270760 5.172496 6.678866 2.483888 4.952013 4.283306 3.808268 2.877743 2.540040 0.000000 1.395046 1.252687 6.479626 2.417279 2.490080 1.529445 5.123280 3.523746 3.152674 4.717214 4.439466 7.397092 7.216283 0.000000 2.471682 3.267201 6.249758 2.127774 2.155055 1.106177 4.875589 2.617050 3.456622 4.022987 4.615836 6.900103 7.274400 2.133431 0.000000 3.619379 4.891828 4.630478 3.961136 2.174739 2.775396 3.455167 1.097502 3.424795 2.164944 3.910562 4.910044 5.924968 3.729423 2.354677 0.000000 4.179439 3.040120 4.628955 2.909055 2.178518 2.776378 3.456515 3.424414 1.097152 3.913140 2.163199 5.924581 4.905786 3.079057 3.828284 4.336684 0.000000 5.521172 6.541672 2.724998 5.786762 3.440874 4.736001 2.197851 2.159740 3.909287 1.093611 3.450906 2.531981 4.185913 5.581126 4.678348 2.467993 5.006438 0.000000 5.897199 5.281812 2.721697 5.120278 3.440988 4.734541 2.198218 3.906573 2.157456 3.449833 1.093774 4.182538 2.527502 5.158505 5.572990 5.004060 2.466533 4.373231 0.000000 7.130735 8.017218 2.144695 7.716594 5.220623 6.667784 2.822483 4.210063 5.178866 2.875461 4.176680 1.109710 3.279216 7.245564 6.795286 4.695307 6.188681 2.340350 4.672277 0.000000 8.503225 9.036904 2.107641 8.544807 6.190533 7.715710 3.389098 5.370762 5.831688 3.963792 4.575823 1.101485 2.576356 8.396208 7.978972 6.011519 6.735268 3.620167 4.733920 1.787241 0.000000 7.679807 8.363968 2.143112 7.462575 5.216018 6.657368 2.820277 4.203121 5.177973 2.865819 4.178720 1.109464 3.289988 7.564196 6.758847 4.688016 6.190160 2.319553 4.678746 1.793188 1.786468 0.000000 8.625357 8.624522 2.107616 8.332992 6.189779 7.714205 3.389609 5.832037 5.367747 4.575832 3.963216 2.576142 1.101492 8.262559 8.253701 6.736622 6.007268 4.737671 3.615730 3.345946 2.135315 3.355349 0.000000 7.384564 7.175922 2.145000 7.297741 5.218816 6.664421 2.823598 5.176507 4.206638 4.176695 2.873905 3.279629 1.109654 6.970920 7.348549 6.186600 4.691422 4.677228 2.331723 3.749240 3.347127 4.168395 1.786834 0.000000 7.919484 7.557134 2.143610 7.027342 5.216002 6.655878 2.822589 5.178737 4.199546 4.179206 2.866995 3.289706 1.109425 7.301493 7.320569 6.192030 4.682705 4.680390 2.320835 4.168084 3.354355 3.776408 1.786328 1.793211 0.000000 4.463665 3.739228 6.346992 1.022419 2.718610 2.104989 5.050505 3.710834 3.163043 4.758396 4.340873 7.296442 7.020438 3.330690 2.611222 4.020045 3.070647 5.625803 4.991733 7.579302 8.255156 7.094231 8.051785 7.183683 6.668670 0.000000 3.822403 2.349809 6.918794 1.025133 3.058812 2.101547 5.590449 4.376197 3.233651 5.468607 4.594961 8.021964 7.431228 2.468332 2.952823 4.770887 2.687287 6.447398 5.089719 8.203572 8.960033 8.034984 8.521124 7.336001 7.142150 1.716249 0.000000 0.995670 2.399539 7.334892 4.338057 3.937111 3.288428 6.101703 4.540696 4.602815 5.592375 5.637338 8.083676 8.115968 1.963155 3.442399 4.536421 4.647008 6.268645 6.338297 7.676105 9.057197 8.379358 9.080825 7.726068 8.427195 5.254785 4.362178 0.000000 C10H14N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:12,13,8,9,10,11,5,7,6,14,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,14.1/rA:28OO1NNC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s5;s5;s7s8;s7s9;s3;s3;s1s2s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5562768 0.3150245 0.3020550 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= 6328 NPrTT= 32214 LenC2= 5775 LenP2D= 19562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.46D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.283368451384 -648.277530177960 0.005838273423 -648.466103910720 -0.188573732760 -648.412852205589 0.053251705131 -648.559090424781 -0.146238219192 -648.573824119830 -0.014733695049 -648.574813234410 -0.000989114580 -648.575160751578 -0.000347517168 -648.575164958977 -0.000004207398 -648.575173862171 -0.000008903194 -648.575173442648 0.000000419522 -648.575174236223 -0.000000793575 -648.575174288162 -0.000000051939 -648.575174303610 -0.000000015448 -648.575174307104 -0.000000003495 -648.575174307195 -0.000000000091 -648.575174307217 -0.000000000022 -648.575174307207 0.000000000009 -648.575174307 18 6.454247362934e+02 -3.249857755363e+03 1.087574893020e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191916. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 4.22D+02 1.15D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 1.23D+02 2.91D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 6.01D-01 1.09D-01. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 2.11D-04 2.14D-03. 53 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 1.74D-08 1.35D-05. 6 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 7.80D-13 8.97D-08. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 4.85D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 397 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.915 3.702 124.008 -5.299 4.095 87.674 330.546 14.631 260.217 -15.679 17.809 137.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1255.200S 2017-12-20T03:49:04.000+01:00 -18.80992 -18.76590 -14.02240 -13.96696 -10.03438 -9.94452 -9.94293 -9.93193 -9.93191 -9.89957 -9.89864 -9.89808 -9.89524 -9.89479 -1.01628 -0.93595 -0.86721 -0.80737 -0.75970 -0.68755 -0.67750 -0.65613 -0.64629 -0.59505 -0.54497 -0.54126 -0.51109 -0.47718 -0.46763 -0.43873 -0.42950 -0.41697 -0.41555 -0.39842 -0.39151 -0.38779 -0.37421 -0.37127 -0.36649 -0.35756 -0.35058 -0.34190 -0.32901 -0.32149 -0.31299 -0.29015 -0.27420 -0.25322 -0.23171 -0.21916 -0.17708 -0.15835 -0.05161 -0.03039 -0.00978 0.03996 0.06852 0.07875 0.08243 0.09335 0.10062 0.10966 0.12478 0.13260 0.13540 0.13958 0.14049 0.14855 0.15660 0.16033 0.17613 0.18178 0.19711 0.20102 0.21353 0.21564 0.21618 0.23632 0.23739 0.24878 0.26309 0.27821 0.30164 0.31578 0.32058 0.32393 0.32769 0.33694 0.34503 0.35202 0.35732 0.36310 0.36560 0.38065 0.38833 0.39686 0.41585 0.42575 0.42913 0.43735 0.44022 0.45189 0.46039 0.47130 0.48661 0.49723 0.52319 0.53118 0.55152 0.56864 0.58173 0.60124 0.62022 0.63233 0.64845 0.66708 0.67273 0.70223 0.71786 0.74889 0.75517 0.76842 0.80464 0.81639 0.82873 0.84226 0.84984 0.90673 0.91416 0.95293 0.96910 0.98137 0.98811 1.00594 1.02673 1.03028 1.05120 1.05440 1.07333 1.09677 1.10161 1.11598 1.12760 1.15498 1.16760 1.28331 1.30546 1.31498 1.38053 1.42123 1.49725 1.56379 1.61661 1.71388 22.29347 22.44078 22.52390 22.56779 22.57845 22.58711 22.63755 22.67174 22.75079 22.79747 31.49707 31.55431 41.45999 41.53352 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 28 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.400913 -0.247517 -0.152549 -0.597856 0.501985 -0.335987 0.402369 -0.455193 -0.409416 -0.351619 -0.351878 -0.646391 -0.647109 0.177158 0.252176 0.228197 0.245388 0.235764 0.235493 0.233487 0.215940 0.232804 0.215949 0.233714 0.233066 0.272687 0.304088 0.376162 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 O O N N C C C C C C C C C C -0.024752 -0.247517 -0.152549 -0.021080 0.501985 -0.083811 0.402369 -0.226996 -0.164028 -0.115855 -0.116385 0.035841 0.035620 0.177158 0.00000 1.90157780e+00 1.62703950e-01 -2.44059601e-01 1.94915356e+02 3.70208608e+00 1.24008051e+02 -5.29868079e+00 4.09515342e+00 8.76736606e+01 -4.7015 -0.0008 -0.0004 -0.0003 6.8954 10.9213 27.5007 50.7236 58.6701 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 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|A|A|A 27.3800 50.7000 58.6655 77.8645 100.8163 129.8208 149.1453 205.8524 212.2313 239.6938 269.4764 279.2077 321.1084 362.2425 386.2377 417.3284 456.3361 471.5776 510.9395 543.4206 581.4393 590.8263 616.2582 638.0569 672.1926 732.5323 742.7524 805.5752 809.4686 825.2095 849.9555 939.2241 943.8243 953.3428 996.3536 1053.3579 1056.8747 1111.0220 1111.7416 1113.7390 1131.1559 1156.8034 1166.6005 1192.9275 1217.0369 1250.3483 1264.0086 1281.7249 1336.6941 1359.9092 1370.4392 1389.2789 1426.2665 1438.9254 1459.2960 1463.9555 1474.9806 1495.4944 1507.4023 1525.1903 1568.2836 1609.4274 1629.6375 1663.8850 2935.3990 2944.0657 2999.7225 3002.8354 3006.1224 3093.5586 3103.6999 3117.3388 3121.4395 3159.7054 3164.0717 3466.5947 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