Gaussian 09 GINC-KIMIK2026 CBGUSER 000266454 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.10119999999995 0 1 AuxInfo=1/0/N:10,12,8,11,9,13,6,5,7,4,3,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:20O1O1O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s5;s4s6;s5;s7;s8s9;s5;s11;s3s12;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17567.inp" -scrdir="/scratch/" chk=000266454.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 000266454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 5 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 4 4 13 7 6 8 11 7 14 9 10 15 10 16 17 12 18 13 19 20 1.2194 1.2199 1.211 1.4831 1.4034 1.4072 1.4723 1.4006 1.0962 1.4029 1.3979 1.0928 1.396 1.0957 1.0917 1.3379 1.0969 1.4886 1.0935 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 6 6 8 5 5 7 4 4 6 5 5 10 7 7 10 8 8 9 5 5 12 11 11 13 3 3 12 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 2 7 7 8 11 11 7 14 14 6 9 9 10 15 15 10 16 16 9 17 17 12 18 18 13 19 19 12 20 20 125.005 117.5163 117.4786 119.492 119.1879 121.3186 119.1799 121.1624 119.6564 119.1332 119.2994 121.5673 120.5738 119.7161 119.7089 118.8198 119.9683 121.2119 120.365 119.8949 119.7401 123.7303 114.7227 121.5458 122.6332 123.0128 114.3536 121.4733 121.8979 116.6287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 8 8 11 11 6 6 11 11 6 6 8 8 5 5 14 14 4 4 6 6 5 5 15 15 7 7 16 16 5 5 18 18 11 11 19 19 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 6 9 6 9 7 14 7 14 10 15 10 15 12 18 12 18 4 9 4 9 10 16 10 16 9 17 9 17 8 17 8 17 13 19 13 19 3 20 3 20 -179.5987 0.5272 0.4678 -179.4063 0.5254 -179.9115 -179.9141 -0.351 -0.254 179.3564 -179.8049 -0.1945 143.2786 -36.3339 -37.1691 143.2183 179.7176 -0.4114 0.1478 -179.9812 179.8845 -0.0506 0.0136 -179.9215 -0.148 179.9219 -179.7584 0.3115 0.2669 -179.8028 -179.7988 0.1314 179.6538 -0.6067 -0.7592 178.9803 -174.995 5.0069 5.2449 -174.7533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22449 LenC2= 3872 LenP2D= 13574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.11D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00591 0.00947 0.01631 0.01754 0.01948 0.01991 0.02057 0.02062 0.02081 0.02098 0.02126 0.02132 0.02582 0.02887 0.07016 0.09585 0.15140 0.15754 0.15998 0.16001 0.16006 0.16036 0.16146 0.17535 0.21439 0.22003 0.22460 0.22614 0.23492 0.24682 0.25011 0.25016 0.26820 0.29404 0.33178 0.33658 0.34074 0.34129 0.34180 0.34469 0.34580 0.34631 0.35619 0.41222 0.41691 0.44763 0.45281 0.45991 0.46804 0.57850 0.75781 0.95538 0.98939 RFO step: Lambda=-3.75939884D-07. 1 2 0.00084992 0.00000047 0.00000038 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 2.43736 2.43841 2.38522 2.81135 2.68422 2.69733 2.77796 2.65970 2.06851 2.66588 2.66183 2.06874 2.66928 2.06545 2.06813 2.59107 2.08156 2.78251 2.07257 2.11771 2.16860 2.05698 2.05761 2.06684 2.06840 2.14794 2.08686 2.11752 2.07880 2.07209 2.07601 2.13508 2.11124 2.09082 2.08113 2.06053 2.08937 2.13328 2.10581 2.09158 2.08579 2.22237 2.01443 2.04639 2.10790 2.14811 2.02718 2.16442 2.11106 2.00771 -3.14013 0.00093 0.00126 -3.14087 0.00038 3.14144 -3.14073 0.00033 -0.00039 -3.14145 3.14070 -0.00037 -3.13981 0.00219 0.00229 -3.13890 3.14095 -0.00009 -0.00013 -3.14116 -3.14124 0.00002 -0.00020 3.14106 0.00010 3.14158 3.14116 -0.00054 0.00020 -3.14129 -3.14105 0.00065 -3.14114 0.00064 0.00004 -3.14137 3.14143 -0.00001 -0.00034 3.14141 0.00004 0.00003 0.00010 0.00030 0.00003 0.00001 0.00000 -0.00007 -0.00002 -0.00008 0.00000 -0.00001 0.00005 -0.00001 0.00000 0.00006 -0.00001 -0.00006 -0.00001 0.00003 0.00003 0.00000 -0.00002 0.00001 0.00003 -0.00004 -0.00007 0.00004 0.00004 -0.00006 -0.00007 0.00013 0.00000 -0.00001 0.00001 -0.00006 0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00004 -0.00003 0.00007 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00003 0.00073 -0.00001 0.00004 0.00014 -0.00017 -0.00003 -0.00014 0.00001 -0.00006 0.00003 -0.00003 -0.00001 0.00003 -0.00007 -0.00005 -0.00004 0.00015 0.00006 -0.00004 -0.00002 0.00010 0.00000 -0.00010 -0.00022 0.00009 0.00013 -0.00012 -0.00017 0.00029 -0.00004 0.00003 0.00001 -0.00011 0.00008 0.00003 -0.00003 -0.00001 0.00004 -0.00015 0.00008 0.00007 0.00003 0.00000 -0.00003 0.00015 0.00001 -0.00017 -0.00049 -0.00058 -0.00027 -0.00036 0.00008 0.00004 0.00009 0.00006 -0.00018 0.00015 -0.00020 0.00013 0.00213 0.00156 0.00215 0.00158 -0.00015 -0.00006 -0.00012 -0.00003 0.00024 0.00010 0.00014 0.00000 0.00027 0.00018 -0.00006 -0.00014 -0.00024 -0.00016 -0.00010 -0.00001 -0.00045 -0.00045 0.00013 0.00013 -0.00126 -0.00044 -0.00126 -0.00044 0.00004 0.00003 0.00010 0.00069 0.00009 -0.00001 -0.00004 -0.00007 -0.00003 -0.00014 0.00003 0.00002 0.00012 -0.00001 0.00001 0.00008 0.00002 -0.00011 0.00002 0.00002 0.00017 -0.00002 -0.00014 0.00002 0.00013 -0.00016 -0.00028 0.00013 0.00015 -0.00022 -0.00022 0.00044 0.00008 -0.00013 0.00006 -0.00026 0.00009 0.00017 0.00000 -0.00006 0.00006 -0.00017 0.00018 0.00000 -0.00018 -0.00027 0.00045 0.00004 -0.00012 0.00008 -0.00010 -0.00002 -0.00017 -0.00009 -0.00057 -0.00019 -0.00026 0.00012 0.00065 0.00003 0.00032 -0.00030 -0.00099 -0.00041 -0.00066 -0.00009 0.00051 0.00042 0.00013 0.00004 -0.00039 -0.00018 -0.00030 -0.00009 -0.00055 -0.00024 0.00007 0.00037 0.00036 0.00006 0.00015 -0.00016 0.00081 0.00034 0.00022 -0.00024 0.00086 0.00025 0.00130 0.00068 -0.00006 -0.00006 0.00007 0.00141 0.00007 0.00003 0.00010 -0.00024 -0.00007 -0.00028 0.00004 -0.00004 0.00016 -0.00004 0.00000 0.00011 -0.00005 -0.00016 -0.00002 0.00017 0.00023 -0.00006 -0.00017 0.00013 0.00014 -0.00026 -0.00049 0.00022 0.00027 -0.00034 -0.00038 0.00073 0.00004 -0.00010 0.00007 -0.00037 0.00017 0.00020 -0.00003 -0.00007 0.00009 -0.00032 0.00026 0.00006 -0.00015 -0.00028 0.00043 0.00019 -0.00011 -0.00009 -0.00059 -0.00060 -0.00045 -0.00045 -0.00050 -0.00015 -0.00017 0.00018 0.00047 0.00018 0.00013 -0.00017 0.00114 0.00115 0.00149 0.00149 0.00035 0.00036 0.00001 0.00001 -0.00016 -0.00008 -0.00016 -0.00009 -0.00029 -0.00007 0.00001 0.00023 0.00012 -0.00010 0.00005 -0.00017 0.00036 -0.00011 0.00036 -0.00011 -0.00040 -0.00019 0.00004 0.00025 2.43730 2.43835 2.38529 2.81277 2.68429 2.69736 2.77806 2.65945 2.06844 2.66560 2.66187 2.06870 2.66944 2.06541 2.06813 2.59118 2.08151 2.78234 2.07255 2.11788 2.16883 2.05692 2.05744 2.06697 2.06854 2.14768 2.08637 2.11774 2.07907 2.07175 2.07563 2.13581 2.11128 2.09071 2.08119 2.06016 2.08954 2.13349 2.10579 2.09152 2.08588 2.22205 2.01468 2.04646 2.10775 2.14783 2.02760 2.16461 2.11095 2.00762 -3.14072 0.00033 0.00081 -3.14132 -0.00012 3.14130 -3.14090 0.00052 0.00008 -3.14127 3.14082 -0.00054 -3.13867 0.00333 0.00378 -3.13741 3.14130 0.00027 -0.00012 -3.14115 -3.14140 -0.00006 -0.00036 3.14097 -0.00019 3.14152 3.14117 -0.00031 0.00032 -3.14139 -3.14101 0.00047 -3.14078 0.00053 0.00040 -3.14148 3.14103 -0.00020 -0.00030 -3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000297 0.000044 0.003825 0.000850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.373075e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 5 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 4 4 13 7 6 8 11 7 14 9 10 15 10 16 17 12 18 13 19 20 1.2898 1.2904 1.2622 1.4877 1.4204 1.4274 1.47 1.4075 1.0946 1.4107 1.4086 1.0947 1.4125 1.093 1.0944 1.3711 1.1015 1.4724 1.0968 1.1206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 1 2 6 6 8 5 5 7 4 4 6 5 5 10 7 7 10 8 8 9 5 5 12 11 11 13 3 3 12 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 2 7 7 8 11 11 7 14 14 6 9 9 10 15 15 10 16 16 9 17 17 12 18 18 13 19 19 12 20 20 124.2516 117.8562 117.8922 118.4213 118.5108 123.0679 119.5685 121.3251 119.1065 118.7221 118.9468 122.3311 120.9652 119.795 119.2397 118.0598 119.712 122.2282 120.6541 119.8389 119.507 127.3322 115.4182 117.2496 120.7736 123.0777 116.1487 124.0122 120.9548 115.033 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 1 1 2 2 8 8 11 11 6 6 11 11 6 6 8 8 5 5 14 14 4 4 6 6 5 5 15 15 7 7 16 16 5 5 18 18 11 11 19 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 6 9 6 9 7 14 7 14 10 15 10 15 12 18 12 18 4 9 4 9 10 16 10 16 9 17 9 17 8 17 8 17 13 19 13 19 3 20 3 -179.9161 0.0531 0.072 -179.9587 0.0218 179.9914 -179.9504 0.0192 -0.0222 -179.9918 179.9486 -0.021 -179.8979 0.1253 0.1313 -179.8455 179.963 -0.0052 -0.0072 -179.9754 -179.9798 0.0012 -0.0117 179.9692 0.0055 179.9995 179.9752 -0.0308 0.0115 -179.9825 -179.969 0.037 -179.974 0.0365 0.0024 -179.9871 179.9905 -0.0007 -0.0193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:10,12,8,11,9,13,6,5,7,4,3,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:20O1O1O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s5;s4s6;s5;s7;s8s9;s5;s11;s3s12;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.163739 0.000000 9.458602 8.450290 0.000000 1.219378 1.219927 8.416369 0.000000 4.731652 4.133717 4.836194 3.772626 0.000000 3.571592 2.731560 5.965609 2.486764 1.403358 0.000000 2.314643 2.314639 7.187549 1.483121 2.418219 1.400619 0.000000 4.945276 4.944898 5.250990 4.262167 1.407244 2.427800 2.779047 0.000000 2.736706 3.575321 7.483811 2.490801 2.819404 2.446836 1.402869 2.424054 0.000000 4.131064 4.723040 6.616278 3.765904 2.436318 2.809220 2.409387 1.397893 1.396039 0.000000 6.034165 5.054205 3.568363 4.966522 1.472281 2.480369 3.762287 2.510346 4.291630 3.791169 0.000000 7.126092 6.245387 2.358975 6.107302 2.478900 3.651261 4.838646 3.038786 5.161739 4.406795 1.337854 0.000000 8.451109 7.347099 1.210985 7.369495 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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 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 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13260 0.85892 0.98282 0.90748 1.03572 1.27139 1.04146 0.22929 0.36813 0.34954 1.13260 0.85893 0.98272 0.90638 1.37155 0.93014 1.04741 0.42845 0.16724 0.35334 1.13249 0.85918 0.97973 0.83702 1.16777 1.21688 1.00492 0.25754 0.37575 0.32952 1.15949 0.83052 0.90133 0.56007 1.01341 0.98733 0.98316 0.14814 0.09159 0.29074 1.17434 0.81394 0.76048 0.39442 0.91945 0.92415 0.77467 -0.17999 -0.26608 0.21038 1.17434 0.81395 0.75172 0.59122 0.91186 0.96809 0.74961 0.13063 0.21773 0.21027 1.17437 0.81392 0.76910 0.35455 0.83659 0.90848 0.84172 -0.07897 -0.18960 0.22312 1.17439 0.81398 0.75732 0.56030 0.94855 0.92430 0.74203 0.17990 0.07731 0.22075 1.17437 0.81404 0.75632 0.56265 0.96646 0.91411 0.74197 0.14673 0.08102 0.20772 1.17438 0.81410 0.75668 0.52018 0.91527 0.95495 0.75318 -0.07341 0.14205 0.23047 1.17442 0.81393 0.76149 0.52944 0.92320 0.88790 0.79626 0.03368 0.17503 0.18475 1.17443 0.81401 0.76267 0.51119 0.91335 0.88268 0.81837 0.01290 0.15738 0.18574 1.17458 0.81398 0.80112 0.44994 0.88169 0.89550 0.74075 0.08159 0.14414 0.15131 0.50578 0.20024 0.51510 0.22280 0.50580 0.20473 0.51485 0.23900 0.51287 0.24575 0.51178 0.21836 0.51905 0.30320 -0.3242 2.1048 -1.3418 2.5171 -113.0223 -67.8975 -74.8539 9.4215 3.8622 2.0400 -27.7644 17.3604 10.4040 9.4215 3.8622 2.0400 101.8561 22.9378 -2.9943 -14.6451 17.7792 -33.3444 5.5913 -6.0152 -4.4006 -3.1014 -4984.8994 -609.5257 -102.2622 64.7154 112.7621 38.3565 12.2443 -0.6287 8.8218 -694.5450 -606.6233 -131.4589 23.0411 4.1745 -13.1192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:10,12,8,11,9,13,6,5,7,4,3,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:20O1O1O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s5;s4s6;s5;s7;s8s9;s5;s11;s3s12;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.280787 0.000000 9.740762 8.638915 0.000000 1.289794 1.290351 8.613449 0.000000 4.823888 4.189555 4.956016 3.797788 0.000000 3.646041 2.769301 6.123113 2.491316 1.420426 0.000000 2.381177 2.382088 7.378960 1.487705 2.443680 1.407451 0.000000 5.018474 5.014858 5.407593 4.282181 1.427367 2.446413 2.794482 0.000000 2.774749 3.651859 7.704800 2.496990 2.863178 2.468767 1.410721 2.451159 0.000000 4.186131 4.802452 6.811621 3.782487 2.467874 2.828462 2.420752 1.408578 1.412525 0.000000 6.114277 5.072390 3.638975 4.974499 1.470032 2.484347 3.776669 2.547183 4.332660 3.831408 0.000000 7.357386 6.436470 2.416696 6.272004 2.546700 3.787581 4.983360 3.082176 5.297671 4.488312 1.371134 0.000000 8.584134 7.397255 1.262202 7.424441 3.875619 4.944114 6.248245 4.551418 6.703691 5.954941 2.472655 1.472438 0.000000 3.958165 2.411404 6.230841 2.677587 2.198280 1.094606 2.162842 3.452616 3.446049 3.922555 2.714723 4.085632 4.986324 0.000000 6.087282 6.088253 4.873357 5.376851 2.188308 3.441703 3.889146 1.094729 3.435806 2.165400 2.787723 2.797933 4.232124 4.367567 0.000000 2.432396 3.976247 8.779568 2.695650 3.955799 3.448383 2.170996 3.453613 1.092990 2.199211 5.424882 6.378830 7.793017 4.328854 4.353145 0.000000 4.846954 5.774081 7.353221 4.664978 3.456269 3.922857 3.415751 2.171602 2.171572 1.094405 4.715652 5.161446 6.630475 5.016949 2.487857 2.534589 0.000000 6.218249 4.795090 3.905403 4.981653 2.182745 2.633041 4.037710 3.494003 4.887703 4.650570 1.101515 2.115751 2.644347 2.393214 3.867509 5.953064 5.619687 0.000000 7.633419 7.017233 2.662534 6.664506 2.872085 4.264938 5.262751 2.866756 5.284210 4.234971 2.173557 1.096755 2.189596 4.785036 2.213797 6.315828 4.699525 3.118404 0.000000 8.545494 7.097197 2.074633 7.318032 4.121857 4.923591 6.307318 5.077460 6.981151 6.435556 2.653159 2.195529 1.120644 4.717889 4.969145 8.071789 7.232128 2.338181 3.147107 0.000000 2.1025454 0.3197235 0.2775222 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 4278 NPrTT= 22449 LenC2= 3851 LenP2D= 13491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.15D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -626.355998530807 -625.715403283839 0.640595246968 -624.232271288733 1.483131995105 -626.477545675427 -2.245274386693 -626.639562127049 -0.162016451622 -626.649308720024 -0.009746592975 -626.666168042862 -0.016859322838 -626.673123840110 -0.006955797248 -626.673817364636 -0.000693524526 -626.673844583154 -0.000027218518 -626.673853300100 -0.000008716946 -626.673857424054 -0.000004123954 -626.673863211872 -0.000005787819 -626.673864862911 -0.000001651039 -626.673852898524 0.000011964387 -626.673852944807 -0.000000046283 -626.673853015488 -0.000000070680 -626.673853049488 -0.000000034000 -626.673853055484 -0.000000005996 -626.673853056141 -0.000000000657 -626.673853056309 -0.000000000168 -626.673853056319 -0.000000000010 -626.673853056313 0.000000000006 -626.673853056 23 6.247326024090e+02 -2.853254288274e+03 9.072128176167e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27543453e-01 8.28110173e-01 -5.27902196e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.082476934 0.048578524 0.009855536 -0.011826455 -0.095271541 -0.002686673 -0.067053495 0.024734893 0.026071017 -0.057707227 0.038080121 -0.005823196 -0.008311482 -0.005407687 -0.002323043 0.006634292 -0.010024570 -0.002687131 -0.008811600 0.004939429 -0.000169313 -0.006802501 0.008226625 0.001801844 0.015455939 0.002359360 0.001730498 -0.001393282 0.010295422 0.000643497 0.025588589 -0.006706837 -0.008936873 -0.029105621 0.000669335 0.005525514 0.061443627 -0.010165560 -0.017085554 0.000713847 0.001174968 -0.000100244 -0.001415862 0.000346344 -0.001118789 -0.000793690 -0.001850508 -0.000283026 0.000301603 0.001879599 -0.000282763 -0.003865793 -0.004122782 0.001475983 0.001292515 0.002600837 0.001263077 0.003179662 -0.010335974 -0.006870361 0.095271541 0.024483073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -626.695273743830 -626.695303358203 -0.000029614373 -626.695301460435 0.000001897768 -626.695303897765 -0.000002437330 -626.695303917408 -0.000000019643 -626.695303956925 -0.000000039517 -626.695303961120 -0.000000004195 -626.695303962471 -0.000000001351 -626.695303962490 -0.000000000019 -626.695303962506 -0.000000000016 -626.695303963 10 6.238459992239e+02 -2.829863950748e+03 8.960722104885e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 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 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 -18.816718 -18.816639 -18.773792 -14.227265 -9.997962 -9.996784 -9.969720 -9.961481 -9.960358 -9.960166 -9.958568 -9.956044 -9.942325 -1.126364 -0.971271 -0.961774 -0.841811 -0.780883 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13277 0.85881 0.99244 0.93109 0.99132 1.25702 1.03552 0.24302 0.38756 0.36734 1.13277 0.85881 0.99229 0.93049 1.36826 0.88048 1.03556 0.44748 0.18508 0.36767 1.13258 0.85911 0.98265 0.86149 1.10282 1.31805 0.92805 0.24316 0.42061 0.34923 1.15967 0.83046 0.89533 0.64613 0.98583 0.96157 0.96018 0.13654 0.08958 0.31085 1.17437 0.81395 0.75972 0.41122 0.91391 0.91637 0.77215 -0.16518 -0.33425 0.21248 1.17437 0.81394 0.75367 0.60061 0.91137 0.96645 0.73711 0.13585 0.19697 0.21492 1.17440 0.81395 0.76805 0.37052 0.83153 0.90168 0.84008 -0.10984 -0.18658 0.22288 1.17441 0.81399 0.75672 0.57774 0.94699 0.92192 0.73091 0.15255 0.08528 0.21902 1.17440 0.81404 0.75836 0.57051 0.96885 0.90770 0.73049 0.14683 0.08010 0.20716 1.17440 0.81410 0.75642 0.53565 0.90912 0.95182 0.74810 -0.07409 0.13860 0.23597 1.17446 0.81394 0.76268 0.54214 0.92735 0.94443 0.71441 0.00658 0.15310 0.24244 1.17443 0.81402 0.76002 0.51783 0.91872 0.93786 0.74792 0.00683 0.11613 0.22572 1.17464 0.81400 0.79763 0.46125 0.86907 0.94978 0.66731 0.06595 0.14151 0.17704 0.50547 0.20370 0.51483 0.24196 0.50549 0.20110 0.51303 0.24080 0.51257 0.25558 0.51159 0.23596 0.51099 0.32334 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C H H H H H H H -0.196877 -0.198886 -0.197747 0.023867 0.525263 -0.505269 0.373332 -0.379519 -0.358436 -0.190095 -0.281542 -0.219477 -0.118181 0.290823 0.243208 0.293412 0.246167 0.231850 0.252445 0.165664 0.00000 1.11270653e-01 1.00027021e+00 5.87529069e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2828 2.5424 0.1493 2.5625 -119.6177 -66.7871 -76.1209 9.1454 0.2967 0.4676 -32.1092 20.7215 11.3877 9.1454 0.2967 0.4676 136.4846 23.8846 8.2727 -16.1140 28.0626 6.9067 6.8886 -4.8963 4.5286 -1.5126 -5440.4019 -627.5183 -79.4208 40.5598 -20.1332 43.0019 -13.5348 -11.7262 -18.4648 -726.7599 -625.4667 -135.3341 -6.7265 1.9920 -14.0175 0 -626.695304 9.363E-9 9.606E-5 -23.872369,15.4059084,8.4664606,6.7993547,0.2206222,0.347669 C01 [X(C9H7N1O3)] 0.1112707 1.0002702 0.0587529 @ 0.000026388 0.000025871 -0.000002153 -0.000025875 -0.000032183 -0.000004335 -0.000099661 0.000019470 -0.000002011 0.000249272 -0.000158391 -0.000004945 0.000006230 0.000042457 -0.000025726 0.000114679 -0.000135077 0.000009248 -0.000459669 0.000319255 0.000007207 -0.000015080 0.000019045 0.000037647 0.000165000 -0.000090469 0.000008430 -0.000046102 0.000003480 -0.000019576 0.000066107 -0.000054292 0.000000734 -0.000157890 0.000033861 -0.000021820 0.000163807 0.000025408 0.000008677 -0.000001995 0.000016731 -0.000001068 0.000002036 -0.000010913 -0.000007065 -0.000005869 -0.000010974 0.000003461 -0.000007767 0.000000521 0.000006809 -0.000016356 0.000010067 0.000003508 0.000048600 0.000003476 0.000006681 -0.000005856 -0.000027342 -0.000003702 170.10119999999995 AuxInfo=1/0/N:10,12,8,11,9,13,6,5,7,4,3,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:20O1O1O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s5;s4s6;s5;s7;s8s9;s5;s11;s3s12;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000266454 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H7NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:10,12,8,11,9,13,6,5,7,4,3,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:20O1O1O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s5;s4s6;s5;s7;s8s9;s5;s11;s3s12;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18154.inp" -scrdir="/scratch/" chk=000266454-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 000266454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000457 0.000097 0.006939 0.001631 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.130259e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 683.2504423246 144 340 144 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:10,12,8,11,9,13,6,5,7,4,3,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:20O1O1O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s5;s4s6;s5;s7;s8s9;s5;s11;s3s12;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.280786 0.000000 9.740762 8.638915 0.000000 1.289794 1.290351 8.613449 0.000000 4.823887 4.189555 4.956017 3.797788 0.000000 3.646042 2.769302 6.123113 2.491316 1.420425 0.000000 2.381177 2.382088 7.378961 1.487705 2.443679 1.407451 0.000000 5.018474 5.014858 5.407594 4.282181 1.427367 2.446413 2.794482 0.000000 2.774750 3.651859 7.704800 2.496991 2.863177 2.468767 1.410721 2.451158 0.000000 4.186131 4.802452 6.811622 3.782487 2.467874 2.828462 2.420752 1.408578 1.412524 0.000000 6.114278 5.072390 3.638975 4.974500 1.470032 2.484347 3.776669 2.547183 4.332660 3.831408 0.000000 7.357386 6.436471 2.416696 6.272004 2.546700 3.787581 4.983360 3.082176 5.297671 4.488312 1.371134 0.000000 8.584135 7.397255 1.262202 7.424442 3.875620 4.944113 6.248245 4.551418 6.703691 5.954941 2.472655 1.472439 0.000000 3.958164 2.411404 6.230841 2.677587 2.198280 1.094606 2.162842 3.452616 3.446049 3.922555 2.714724 4.085632 4.986324 0.000000 6.087282 6.088253 4.873358 5.376851 2.188309 3.441703 3.889146 1.094729 3.435806 2.165400 2.787723 2.797933 4.232124 4.367566 0.000000 2.432396 3.976246 8.779568 2.695650 3.955798 3.448383 2.170996 3.453612 1.092990 2.199211 5.424882 6.378830 7.793017 4.328853 4.353145 0.000000 4.846954 5.774081 7.353221 4.664979 3.456269 3.922857 3.415752 2.171602 2.171572 1.094405 4.715652 5.161446 6.630475 5.016949 2.487857 2.534589 0.000000 6.218249 4.795090 3.905403 4.981654 2.182745 2.633041 4.037710 3.494004 4.887704 4.650571 1.101516 2.115751 2.644347 2.393215 3.867510 5.953064 5.619688 0.000000 7.633420 7.017234 2.662535 6.664507 2.872086 4.264938 5.262752 2.866757 5.284210 4.234971 2.173558 1.096755 2.189596 4.785036 2.213797 6.315828 4.699525 3.118404 0.000000 8.545494 7.097197 2.074633 7.318032 4.121857 4.923590 6.307317 5.077460 6.981150 6.435556 2.653158 2.195529 1.120643 4.717889 4.969145 8.071788 7.232128 2.338181 3.147106 0.000000 C9H7NO3 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 0 170.10119999999995 AuxInfo=1/0/N:10,12,8,11,9,13,6,5,7,4,3,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:20O1O1O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s5;s4s6;s5;s7;s8s9;s5;s11;s3s12;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 2.1025452 0.3197235 0.2775222 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= 4278 NPrTT= 22449 LenC2= 3851 LenP2D= 13491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.15D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -626.360873306543 -625.631296812465 0.729576494078 -626.060434412702 -0.429137600237 -624.091704696663 1.968729716039 -626.670349588565 -2.578644891902 -626.666616514076 0.003733074489 -626.631537525222 0.035078988854 -626.692593671236 -0.061056146014 -626.695169893454 -0.002576222218 -626.695284412379 -0.000114518925 -626.695297233616 -0.000012821237 -626.695298811712 -0.000001578096 -626.695301977608 -0.000003165896 -626.695301901068 0.000000076540 -626.695302066790 -0.000000165722 -626.695302030618 0.000000036172 -626.695302104447 -0.000000073829 -626.695302106084 -0.000000001637 -626.695302106261 -0.000000000177 -626.695302106264 -0.000000000003 -626.695302106268 -0.000000000004 -626.695302106 21 6.238460171899e+02 -2.829863989750e+03 8.960722281290e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 9.24D+02 2.54D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 4.48D+02 4.73D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 1.12D+00 1.08D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 1.64D-03 4.62D-03. 50 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 2.17D-07 5.54D-05. 14 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 2.19D-11 7.13D-07. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 4.05D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 306 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.064 6.544 121.673 0.021 -0.007 43.638 530.388 23.134 294.193 0.137 0.064 62.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT652.100S Sat Mar 3 23:24:43 2018 -18.81672 -18.81664 -18.77379 -14.22726 -9.99796 -9.99678 -9.96972 -9.96148 -9.96036 -9.96017 -9.95857 -9.95604 -9.94233 -1.12636 -0.97127 -0.96178 -0.84181 -0.78088 -0.75102 -0.72152 -0.66391 -0.62955 -0.58640 -0.55248 -0.52888 -0.51500 -0.48492 -0.47802 -0.47664 -0.45008 -0.44536 -0.42763 -0.42198 -0.38492 -0.37871 -0.37744 -0.36288 -0.36173 -0.35006 -0.31250 -0.28523 -0.27959 -0.27240 -0.25442 -0.24992 -0.21736 -0.15557 -0.13614 -0.07586 -0.05897 -0.00494 0.03663 0.06353 0.06551 0.08461 0.09111 0.10397 0.11471 0.12411 0.13697 0.14837 0.16757 0.17515 0.18751 0.20176 0.20624 0.22419 0.24348 0.24854 0.25086 0.26426 0.28022 0.28040 0.29198 0.29790 0.31419 0.32319 0.32360 0.33493 0.34064 0.34800 0.35344 0.36749 0.38840 0.39880 0.40018 0.41396 0.42414 0.43395 0.44959 0.45175 0.47907 0.51391 0.52382 0.52392 0.52757 0.54234 0.58406 0.60029 0.60774 0.63150 0.65908 0.66041 0.69065 0.69823 0.70367 0.72127 0.75122 0.79768 0.80355 0.82032 0.85630 0.87415 0.88908 0.92637 0.93839 0.94848 0.98838 1.02668 1.06903 1.13050 1.15848 1.19717 1.25514 1.28155 1.35239 1.37893 1.42674 1.53116 1.65528 1.72667 22.21605 22.41928 22.47966 22.50798 22.56109 22.60055 22.66153 22.69653 22.73123 31.32519 41.43241 41.51248 41.53693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C H H H H H H H -0.196877 -0.198887 -0.197747 0.023866 0.525268 -0.505259 0.373343 -0.379540 -0.358448 -0.190107 -0.281538 -0.219468 -0.118184 0.290822 0.243212 0.293407 0.246172 0.231853 0.252442 0.165669 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.196877 -0.198887 -0.197747 0.023866 0.525268 -0.214437 0.373343 -0.136328 -0.065042 0.056065 -0.049685 0.032975 0.047485 0.00000 1.14678274e-01 1.00164396e+00 8.50497648e-04 2.35064417e+02 6.54399294e+00 1.21672794e+02 2.05767530e-02 -6.88366704e-03 4.36380459e+01 -7.0145 -0.0005 -0.0003 0.0002 2.7525 4.4752 43.7817 63.8034 85.2308 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 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