Gaussian 09 GINC-KIMIK2080 CBGUSER 000266962 EM64L-G09RevD.01 3-Mar-2018 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 170.10449999999997 0 1 AuxInfo=1/0/N:8,7,12,10,9,13,6,11,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,10.2,12.1/rA:24OO1NN2NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s1s3;s6;s7;s1s8;s3;s2s3s4;s10;s4s5s12;s6;s7;s7;s8;s8;s9;s9;s10;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6329.inp" -scrdir="/scratch/" chk=000266962.chk nprocshared=4 mem=3GB #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 000266962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 6 9 11 6 10 11 11 13 13 23 24 7 14 8 15 16 9 17 18 19 20 12 21 13 22 1.4307 1.4612 1.2114 1.5094 1.3785 1.4918 1.3822 1.3585 1.3823 1.0034 1.0114 1.5367 1.115 1.535 1.1061 1.1082 1.5324 1.1053 1.1039 1.1004 1.1022 1.3754 1.1023 1.4382 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 10 11 13 13 23 1 1 1 3 3 7 6 6 6 8 8 15 7 7 7 9 9 17 1 1 1 8 8 19 3 3 12 2 2 3 10 10 13 4 4 5 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 10 11 11 13 23 24 24 3 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 12 21 21 3 4 4 13 22 22 5 12 12 110.6442 120.8634 118.4046 120.7145 120.936 120.7313 119.4724 117.2054 107.622 107.3174 105.553 112.4152 108.1088 115.3462 105.4031 109.9476 112.4521 111.6352 112.5204 105.0011 105.4523 110.9149 111.306 111.3197 111.7714 106.1785 107.7581 106.1116 103.9155 113.735 113.979 110.5064 120.6937 117.7179 121.5865 116.1321 127.0198 116.848 118.1746 120.9335 120.891 116.4868 122.61 120.8812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 9 9 9 6 6 6 10 10 10 11 11 11 6 6 11 11 6 6 10 10 13 13 11 11 23 23 24 24 1 1 1 3 3 3 14 14 14 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 3 3 21 21 10 10 22 22 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 6 6 6 9 9 9 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 3 7 14 8 19 20 1 7 14 1 7 14 12 21 12 21 2 4 2 4 2 3 5 12 4 12 4 12 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 1 19 20 1 19 20 1 19 20 13 22 13 22 4 5 4 5 104.3583 -16.8484 -140.369 7.8829 -114.2871 129.1471 1.5262 119.487 -112.0437 -179.9846 -62.0238 66.4455 179.4798 -0.0291 1.0256 -178.4833 0.4384 -179.4464 178.9299 -0.9549 179.8227 -0.3069 -176.8002 1.5063 -168.0177 13.6445 -6.773 174.8892 18.8951 -101.5578 141.8319 -99.2455 140.3015 23.6913 136.1836 15.7307 -100.8796 -13.8182 106.8092 -135.2077 105.5202 -133.8524 -15.8693 -136.7113 -16.0839 101.8992 4.3015 121.6328 -110.4588 -116.0604 1.2709 129.1793 125.3881 -117.2806 10.6278 0.1239 179.7836 179.6136 -0.7267 -1.4318 176.8021 178.9083 -2.8578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4747 LenP2D= 16556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.13D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00416 0.00707 0.00958 0.01252 0.01713 0.01873 0.01925 0.02004 0.02096 0.02239 0.02332 0.02802 0.03047 0.04900 0.05036 0.05175 0.05555 0.05739 0.05900 0.06599 0.06743 0.06902 0.07450 0.08081 0.09600 0.11112 0.11421 0.15446 0.15898 0.16002 0.16012 0.16969 0.19709 0.21783 0.22342 0.23245 0.24433 0.24997 0.25381 0.26847 0.28028 0.28863 0.29701 0.29816 0.32171 0.32609 0.33005 0.33043 0.33243 0.33384 0.33478 0.33743 0.33960 0.35764 0.37866 0.39009 0.40155 0.45691 0.45910 0.47190 0.47922 0.48681 0.49484 0.52019 0.81749 RFO step: Lambda=-5.10593046D-08. 1 2 0.00038022 0.00000012 0.00000167 0.00000167 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 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 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 D61 D62 D63 2.75751 2.83622 2.39408 2.85280 2.59508 2.76687 2.61873 2.55495 2.60362 1.91970 1.92511 2.91993 2.08089 2.92624 2.08799 2.07682 2.91241 2.08752 2.08337 2.08541 2.08970 2.61581 2.06513 2.73339 2.06287 1.90510 2.13222 2.02755 2.12137 2.10721 2.12961 2.05375 2.09972 1.90708 1.85457 1.90945 1.95502 1.86317 1.97412 1.79354 1.89452 1.95056 1.93305 2.00117 1.88807 1.78440 1.92872 1.96486 1.93615 1.95837 1.89066 1.84550 1.87451 1.87563 1.99566 1.95615 1.90974 2.11034 2.01977 2.15275 2.05738 2.18623 2.03957 2.03692 2.10801 2.13812 2.03183 2.14969 2.10165 1.89865 -0.21382 -2.35052 -0.20105 -2.33888 1.89112 -0.10545 1.94476 -2.16864 2.96832 -1.26466 0.90513 3.11898 0.00407 0.04882 -3.06609 0.01504 -3.12978 3.08927 -0.05555 -3.11869 0.02640 -3.13960 0.00849 -3.13478 0.00051 -0.00888 3.12642 0.53913 -1.50883 2.69349 -1.54224 2.69298 0.61212 2.63433 0.58637 -1.49450 -0.64282 1.41892 -2.74767 1.37761 -2.84384 -0.72724 -2.76305 -0.70132 1.41528 0.52638 2.58482 -1.51210 -1.53006 0.52838 2.71464 2.63574 -1.58901 0.59725 -0.01253 -3.13658 3.10029 -0.02376 -0.01682 3.13151 3.10690 -0.02795 0.00004 -0.00009 -0.00002 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00008 -0.00004 0.00004 0.00001 -0.00005 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00006 0.00010 -0.00004 0.00000 -0.00001 -0.00001 0.00002 -0.00004 -0.00002 0.00007 0.00002 -0.00001 -0.00001 0.00000 -0.00006 0.00008 -0.00003 0.00001 -0.00001 -0.00015 0.00000 -0.00005 0.00008 0.00010 0.00001 -0.00004 -0.00005 0.00004 0.00003 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00004 0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00037 0.00039 0.00038 -0.00059 -0.00058 -0.00055 0.00015 0.00011 0.00009 0.00030 0.00026 0.00024 0.00016 0.00021 -0.00001 0.00004 -0.00018 -0.00006 -0.00003 0.00010 -0.00005 -0.00018 -0.00006 0.00019 0.00009 -0.00015 0.00018 -0.00007 -0.00001 0.00005 0.00005 0.00005 0.00010 0.00010 0.00006 0.00012 0.00012 -0.00032 -0.00030 -0.00032 -0.00039 -0.00038 -0.00040 -0.00042 -0.00041 -0.00043 0.00054 0.00047 0.00050 0.00059 0.00052 0.00055 0.00045 0.00038 0.00041 0.00001 -0.00002 -0.00005 -0.00008 -0.00010 0.00016 -0.00007 0.00019 0.00016 -0.00036 -0.00002 -0.00019 0.00003 -0.00003 0.00004 0.00000 -0.00004 0.00003 0.00000 0.00002 -0.00004 -0.00002 0.00008 -0.00005 0.00006 0.00008 -0.00005 0.00000 0.00005 -0.00002 0.00000 0.00002 0.00003 0.00002 0.00006 -0.00011 0.00005 -0.00003 0.00003 0.00005 -0.00008 -0.00002 -0.00005 -0.00016 0.00007 0.00002 0.00012 -0.00007 0.00011 -0.00004 -0.00004 0.00008 -0.00003 -0.00005 -0.00003 0.00022 -0.00007 -0.00003 -0.00005 0.00002 0.00020 0.00015 -0.00010 -0.00016 -0.00007 -0.00005 -0.00001 0.00006 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00010 0.00005 0.00003 -0.00016 -0.00016 -0.00026 -0.00034 -0.00036 -0.00015 -0.00038 -0.00041 -0.00020 -0.00010 -0.00015 -0.00005 -0.00010 -0.00007 -0.00005 -0.00012 -0.00009 0.00008 0.00005 -0.00068 0.00011 0.00023 -0.00053 0.00038 -0.00039 0.00007 0.00011 0.00010 0.00008 0.00012 0.00011 -0.00009 -0.00005 -0.00006 -0.00015 -0.00027 -0.00020 -0.00009 -0.00020 -0.00013 -0.00010 -0.00022 -0.00015 0.00022 0.00042 0.00011 0.00031 0.00050 0.00019 0.00043 0.00063 0.00032 0.00020 0.00026 0.00026 0.00032 -0.00024 0.00058 -0.00030 0.00052 0.00016 -0.00033 0.00001 -0.00019 0.00003 -0.00002 0.00003 0.00002 -0.00003 0.00002 0.00000 0.00005 -0.00002 -0.00010 0.00003 -0.00001 0.00007 0.00004 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00004 -0.00005 -0.00006 -0.00007 -0.00008 0.00009 0.00001 0.00010 -0.00007 0.00005 0.00004 -0.00007 0.00010 -0.00004 -0.00019 -0.00003 0.00017 0.00001 0.00007 -0.00004 -0.00001 0.00014 0.00019 -0.00007 -0.00013 -0.00008 -0.00003 0.00000 0.00003 0.00004 -0.00005 0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00047 0.00044 0.00040 -0.00075 -0.00073 -0.00081 -0.00019 -0.00026 -0.00006 -0.00008 -0.00015 0.00004 0.00005 0.00006 -0.00006 -0.00005 -0.00025 -0.00010 -0.00015 0.00001 0.00004 -0.00013 -0.00074 0.00030 0.00032 -0.00069 0.00055 -0.00046 0.00006 0.00015 0.00015 0.00012 0.00022 0.00022 -0.00003 0.00007 0.00006 -0.00047 -0.00057 -0.00052 -0.00048 -0.00058 -0.00053 -0.00052 -0.00062 -0.00058 0.00076 0.00089 0.00061 0.00090 0.00102 0.00074 0.00088 0.00101 0.00073 0.00021 0.00024 0.00021 0.00023 -0.00034 0.00074 -0.00037 0.00071 2.75768 2.83589 2.39409 2.85260 2.59511 2.76685 2.61876 2.55497 2.60359 1.91972 1.92511 2.91998 2.08086 2.92614 2.08803 2.07681 2.91249 2.08755 2.08336 2.08541 2.08974 2.61578 2.06512 2.73340 2.06289 1.90507 2.13222 2.02754 2.12138 2.10719 2.12963 2.05379 2.09967 1.90702 1.85450 1.90936 1.95511 1.86318 1.97423 1.79347 1.89457 1.95060 1.93297 2.00127 1.88803 1.78421 1.92869 1.96503 1.93616 1.95844 1.89062 1.84549 1.87465 1.87582 1.99559 1.95602 1.90966 2.11031 2.01978 2.15277 2.05742 2.18618 2.03958 2.03696 2.10799 2.13810 2.03183 2.14968 2.10165 1.89912 -0.21338 -2.35011 -0.20180 -2.33961 1.89032 -0.10564 1.94450 -2.16871 2.96824 -1.26481 0.90517 3.11903 0.00413 0.04876 -3.06614 0.01479 -3.12988 3.08912 -0.05555 -3.11865 0.02627 -3.14034 0.00879 -3.13446 -0.00018 -0.00832 3.12596 0.53919 -1.50868 2.69364 -1.54212 2.69321 0.61234 2.63430 0.58643 -1.49443 -0.64329 1.41835 -2.74819 1.37713 -2.84442 -0.72778 -2.76357 -0.70194 1.41470 0.52715 2.58571 -1.51150 -1.52917 0.52940 2.71538 2.63662 -1.58800 0.59798 -0.01232 -3.13634 3.10049 -0.02353 -0.01717 3.13225 3.10653 -0.02724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000012 0.001797 0.000380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.059136e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 6 9 11 6 10 11 11 13 13 23 24 7 14 8 15 16 9 17 18 19 20 12 21 13 22 1.4592 1.5009 1.2669 1.5096 1.3733 1.4642 1.3858 1.352 1.3778 1.0159 1.0187 1.5452 1.1012 1.5485 1.1049 1.099 1.5412 1.1047 1.1025 1.1036 1.1058 1.3842 1.0928 1.4464 1.0916 -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 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 6 6 6 10 11 13 13 23 1 1 1 3 3 7 6 6 6 8 8 15 7 7 7 9 9 17 1 1 1 8 8 19 3 3 12 2 2 3 10 10 13 4 4 5 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 10 11 11 13 23 24 24 3 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 12 21 21 3 4 4 13 22 22 5 12 12 109.1545 122.167 116.1698 121.5457 120.7345 122.0176 117.6712 120.3051 109.2676 106.2591 109.4033 112.0144 106.7518 113.1089 102.7621 108.5482 111.7588 110.7555 114.6587 108.1784 102.2388 110.5073 112.5782 110.9329 112.2064 108.3267 105.7396 107.4016 107.4658 114.3431 112.079 109.4201 120.9135 115.7244 123.3433 117.8794 125.2618 116.8585 116.7067 120.7801 122.5051 116.4151 123.1682 120.4156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 9 9 9 6 6 6 10 10 10 11 11 11 6 6 11 11 6 6 10 10 13 13 11 11 23 23 24 24 1 1 1 3 3 3 14 14 14 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 3 3 21 21 10 10 22 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 6 6 6 9 9 9 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 3 7 14 8 19 20 1 7 14 1 7 14 12 21 12 21 2 4 2 4 2 3 5 12 4 12 4 12 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 1 19 20 1 19 20 1 19 20 13 22 13 22 4 5 4 108.7844 -12.2512 -134.6746 -11.5196 -134.0079 108.3535 -6.0417 111.4263 -124.2542 170.0723 -72.4597 51.8599 178.7043 0.2332 2.797 -175.6741 0.8618 -179.3231 177.0019 -3.1829 -178.6877 1.5124 -179.8857 0.4862 -179.6098 0.0292 -0.5086 179.1304 30.8898 -86.4497 154.3256 -88.3639 154.2966 35.0718 150.9359 33.5963 -85.6284 -36.8306 81.298 -157.43 78.9314 -162.94 -41.6679 -158.3112 -40.1826 81.0895 30.1595 148.0995 -86.6372 -87.666 30.274 155.5373 151.0165 -91.0434 34.2198 -0.7179 -179.7128 177.6332 -1.3616 -0.9638 179.4224 178.0122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10449999999997 AuxInfo=1/0/N:8,7,12,10,9,13,6,11,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,10.2,12.1/rA:24OO1NN2NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s1s3;s6;s7;s1s8;s3;s2s3s4;s10;s4s5s12;s6;s7;s7;s8;s8;s9;s9;s10;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.148907 0.000000 2.373304 2.298893 0.000000 4.819998 2.322551 2.449226 0.000000 6.267793 4.651450 4.140491 2.330501 0.000000 1.430687 2.753885 1.509379 3.819705 5.648992 0.000000 2.391059 2.938952 2.531514 4.416144 6.369912 1.536699 0.000000 2.418485 4.322359 3.339279 5.364970 6.979760 2.443525 1.535025 0.000000 1.461197 4.902791 3.269271 5.595775 6.951446 2.378243 2.440873 1.532362 0.000000 2.656007 3.551712 1.378516 2.820664 3.684195 2.512629 3.595451 3.940132 3.457221 0.000000 3.767466 1.211368 1.491841 1.382229 3.616304 2.578004 3.139928 4.262288 4.576860 2.495333 0.000000 4.029478 4.050102 2.393245 2.453484 2.453556 3.780534 4.747537 5.118464 4.741746 1.375389 2.844395 0.000000 4.920225 3.527450 2.759335 1.358464 1.382322 4.268165 5.049788 5.705627 5.658791 2.414123 2.384652 1.438183 0.000000 2.036045 2.819049 2.137190 4.150447 6.083663 1.114979 2.252016 3.349949 3.213264 3.167667 2.883727 4.352265 4.723178 0.000000 2.998509 3.303524 3.385110 5.166602 7.263908 2.178264 1.106149 2.198166 3.095033 4.543836 3.817092 5.716415 5.941721 2.407949 0.000000 3.287249 2.394264 2.609074 3.890842 5.905049 2.211390 1.108179 2.210753 3.322149 3.748082 2.716717 4.660770 4.678978 2.897235 1.756758 0.000000 3.149489 4.524310 3.557405 5.245814 6.657446 3.100074 2.188425 1.105259 2.191179 3.990477 4.340761 4.966975 5.495240 4.129581 3.009582 2.371551 0.000000 3.215512 5.093334 4.370958 6.366796 8.052970 3.303114 2.192293 1.103857 2.195771 5.027956 5.209469 6.221699 6.782631 4.025508 2.361072 2.848138 1.766348 0.000000 2.058765 5.383719 3.484658 5.637595 6.646625 3.038401 3.232955 2.217336 1.100440 3.260536 4.838139 4.386858 5.454565 3.968403 4.054865 3.909691 2.377351 2.949440 0.000000 2.030893 5.758406 4.211420 6.605241 7.981525 3.117908 3.154906 2.221647 1.102182 4.396246 5.529209 5.707558 6.677890 3.701848 3.502180 4.153282 3.009809 2.397184 1.809848 0.000000 2.210452 4.424402 2.128146 3.922400 4.610789 2.684647 3.802923 3.807925 2.927140 1.102330 3.484108 2.166814 3.434590 3.358442 4.721716 4.214384 3.953283 4.839098 2.576275 3.735802 0.000000 4.644105 5.132319 3.378306 3.424577 2.716059 4.654626 5.644003 5.816529 5.261905 2.143192 3.926030 1.082248 2.199508 5.238966 6.640359 5.620795 5.605836 6.910930 4.718474 6.168250 2.509146 0.000000 6.680881 5.544861 4.746001 3.244751 1.003368 6.244017 7.059792 7.540649 7.352038 4.028334 4.448855 2.670612 2.082086 6.694631 7.994398 6.683530 7.201752 8.632681 6.928929 8.351532 4.798256 2.519739 0.000000 6.971015 4.750933 4.714331 2.511310 1.011443 6.194327 6.820817 7.563370 7.676711 4.487313 3.892015 3.364297 2.075960 6.550048 7.641412 6.240506 7.237956 8.604022 7.454219 8.717643 5.480621 3.719055 1.719799 0.000000 1.6825168 0.5302398 0.4463427 -10.00844 -9.99597 -9.99346 -9.95914 -9.95229 -9.91023 -9.90959 -9.90500 -0.98193 -0.96703 -0.88953 -0.85973 -0.80076 -0.72667 -0.71549 -0.67790 -0.60427 -0.58553 -0.55260 -0.54655 -0.50928 -0.48539 -0.47427 -0.46132 -0.44548 -0.43263 -0.40376 -0.39933 -0.38920 -0.37910 -0.36671 -0.34864 -0.34602 -0.33109 -0.32395 -0.29949 -0.29497 -0.28640 -0.23171 -0.21305 -0.21213 -0.20070 -0.19546 -0.06211 -0.01530 0.04828 0.05756 0.07739 0.07972 0.09118 0.09463 0.09524 0.10865 0.11066 0.12191 0.13201 0.13972 0.15105 0.16775 0.17776 0.19756 0.21479 0.22524 0.22862 0.23555 0.23821 0.24591 0.25232 0.26084 0.26273 0.28144 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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 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 -18.77783 -18.71977 -14.04479 -14.02251 -13.97745 -10.00844 -9.99597 -9.99346 -9.95914 -9.95229 -9.91023 -9.90959 -9.90500 -0.98193 -0.96703 -0.88953 -0.85973 -0.80076 -0.72667 -0.71549 -0.67790 -0.60427 -0.58553 -0.55260 -0.54655 -0.50928 -0.48539 -0.47427 -0.46132 -0.44548 -0.43263 -0.40376 -0.39933 -0.38920 -0.37910 -0.36671 -0.34864 -0.34602 -0.33109 -0.32395 -0.29949 -0.29497 -0.28640 -0.23171 -0.21305 -0.21213 -0.20070 -0.19546 -0.06211 -0.01530 0.04828 0.05756 0.07739 0.07972 0.09118 0.09463 0.09524 0.10865 0.11066 0.12191 0.13201 0.13972 0.15105 0.16775 0.17776 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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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13234 0.85940 0.94318 0.89650 1.15616 1.11596 1.16381 0.33568 0.29996 0.38060 1.13240 0.85928 0.96769 0.83530 1.25600 1.08917 1.08147 0.37635 0.23764 0.38318 1.15932 0.83088 0.83439 0.72774 0.97390 0.98120 1.09399 0.17510 0.08456 0.38312 1.15964 0.83046 0.87663 0.71805 1.00135 1.00114 0.96198 0.13426 0.04583 0.32473 1.15908 0.83129 0.82355 0.73941 0.97519 1.01415 1.16343 0.21580 0.20366 0.48787 1.17454 0.81401 0.75919 0.53025 0.75750 0.80934 0.93981 -0.00052 0.05722 0.15496 1.17426 0.81423 0.72852 0.62271 0.89690 0.90152 0.88061 0.16860 0.12514 0.15784 1.17426 0.81427 0.72638 0.61377 0.91888 0.86013 0.90225 0.21856 0.09351 0.14772 1.17442 0.81416 0.75070 0.59247 0.86122 0.92055 0.80803 0.15204 0.13544 0.10250 1.17443 0.81416 0.77087 0.44110 0.95444 0.85157 0.77250 0.05643 0.03699 0.18820 1.17446 0.81429 0.79240 0.21709 0.86090 0.85952 0.79876 0.19193 0.08313 0.18322 1.17419 0.81427 0.73962 0.49433 0.89567 0.91949 0.86800 0.03854 0.16146 0.25595 1.17449 0.81422 0.78333 0.26923 0.85278 0.90110 0.77261 0.02508 0.05163 0.17244 0.51165 0.20817 0.51198 0.25119 0.50513 0.21380 0.51406 0.25042 0.51366 0.24131 0.52041 0.26227 0.51774 0.25534 0.50367 0.21458 0.51615 0.25394 0.50194 0.19007 0.49028 0.17576 -0.7462 -5.3399 0.3462 5.4028 -53.9979 -79.8702 -79.3029 -11.6041 -3.5942 -2.8318 17.0591 -8.8132 -8.2459 -11.6041 -3.5942 -2.8318 78.6234 -28.3297 -18.3897 6.8681 -27.5509 12.0781 6.2639 11.0241 -15.4791 0.1769 -1792.5358 -694.4620 -275.9985 -61.9097 -2.4508 5.3678 -46.0531 -67.3446 -46.1905 -444.7827 -458.7138 -161.5082 -21.3487 -22.9039 21.2458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:8,7,12,10,9,13,6,11,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,10.2,12.1/rA:24OO1NN2NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s1s3;s6;s7;s1s8;s3;s2s3s4;s10;s4s5s12;s6;s7;s7;s8;s8;s9;s9;s10;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.160855 0.000000 2.421181 2.341705 0.000000 4.842871 2.356369 2.428477 0.000000 6.322207 4.676367 4.119649 2.320262 0.000000 1.459213 2.732567 1.509636 3.782812 5.626245 0.000000 2.404034 3.069789 2.532832 4.437319 6.362157 1.545160 0.000000 2.425440 4.400804 3.183806 5.230301 6.769442 2.417120 1.548499 0.000000 1.500861 5.016624 3.368045 5.729119 7.128922 2.412278 2.405184 1.541182 0.000000 2.733987 3.597516 1.373256 2.810269 3.678356 2.524329 3.545701 3.665825 3.573390 0.000000 3.760779 1.266893 1.464165 1.385772 3.609256 2.524373 3.181521 4.180490 4.670457 2.476589 0.000000 4.114451 4.115099 2.398971 2.461709 2.451195 3.797242 4.718228 4.847241 4.895167 1.384227 2.851668 0.000000 4.973010 3.565090 2.742209 1.352019 1.377776 4.249575 5.036999 5.490183 5.813849 2.409977 2.379780 1.446449 0.000000 2.099874 2.560552 2.109458 4.001560 5.994452 1.101158 2.221632 3.370491 3.245020 3.222882 2.691044 4.385146 4.651612 0.000000 2.862142 3.548401 3.429587 5.290709 7.336300 2.166689 1.104918 2.198035 2.806555 4.511154 3.956362 5.726353 6.004741 2.403966 0.000000 3.340128 2.554944 2.646656 3.965460 5.963703 2.203254 1.099005 2.241806 3.392346 3.756122 2.809218 4.696008 4.726823 2.756266 1.785028 0.000000 2.918823 4.475985 3.062221 4.829281 6.099021 2.837897 2.194688 1.104666 2.193637 3.269307 4.018408 4.249852 4.913657 3.905023 3.097934 2.494065 0.000000 3.361767 5.187627 4.243269 6.176517 7.734821 3.389834 2.219059 1.102474 2.207947 4.752600 5.119488 5.892209 6.489932 4.226203 2.473425 2.761389 1.789306 0.000000 2.112130 5.777861 3.834549 6.108920 7.182898 3.218785 3.359608 2.234991 1.103553 3.634082 5.230248 4.836243 5.949729 4.108532 3.883365 4.237984 2.449337 2.812726 0.000000 2.114638 5.649134 4.255196 6.644251 8.160838 3.044946 2.894813 2.208916 1.105823 4.584506 5.486412 5.936423 6.823594 3.621026 2.872982 3.957627 3.093369 2.448620 1.803379 0.000000 2.263052 4.432574 2.093521 3.899972 4.619621 2.667485 3.690781 3.466453 2.982748 1.092818 3.436150 2.184781 3.435606 3.442859 4.581845 4.166776 3.158087 4.525566 2.814044 3.972022 0.000000 4.736423 5.206242 3.389893 3.449493 2.743818 4.680096 5.603347 5.510538 5.415444 2.157378 3.942900 1.091624 2.231785 5.307699 6.622295 5.652435 4.832920 6.527681 5.141133 6.463755 2.543750 0.000000 6.765033 5.599940 4.748621 3.260899 1.015862 6.251275 7.029404 7.263414 7.520779 4.040848 4.465969 2.676644 2.101037 6.688635 8.041388 6.709801 6.521251 8.232475 7.430282 8.579223 4.831958 2.544717 0.000000 6.993975 4.729618 4.668354 2.471708 1.018725 6.136974 6.787951 7.347188 7.823136 4.467768 3.856376 3.360538 2.059053 6.402984 7.708386 6.262253 6.713145 8.274556 7.973924 8.827419 5.474090 3.754475 1.764707 0.000000 1.6690016 0.5275923 0.4470251 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4751 LenP2D= 16572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.17D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -625.091694653900 -624.948724897628 0.142969756272 -625.270202409673 -0.321477512045 -625.322238377654 -0.052035967981 -625.358750199828 -0.036511822174 -625.362915644635 -0.004165444807 -625.363669278071 -0.000753633436 -625.363717871301 -0.000048593231 -625.363725887029 -0.000008015727 -625.363607931441 0.000117955588 -625.363608174194 -0.000000242753 -625.363608228258 -0.000000054064 -625.363608411994 -0.000000183736 -625.363608432613 -0.000000020620 -625.363608433221 -0.000000000608 -625.363608433308 -0.000000000087 -625.363608433317 -0.000000000009 -625.363608433 17 6.228593385006e+02 -3.086474004893e+03 1.025440923456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.93576345e-01 -2.10086266e+00 1.36212789e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.000122943 0.001419633 -0.015054500 -0.020678241 0.073724063 0.007955856 0.009309085 -0.009706745 0.003292782 0.005963430 -0.006713907 0.001593133 -0.006075393 0.003461709 -0.005090947 0.010701668 0.006755812 -0.009354856 0.002822781 0.018164353 0.005853196 -0.006852670 -0.004338508 0.013666069 -0.007972742 -0.009251420 -0.004342252 -0.008722737 0.002834734 -0.002886438 0.011458715 -0.067066716 -0.012607834 0.009060021 -0.002647937 0.002193620 -0.000465475 0.012548362 0.004939778 0.002953355 0.000509869 0.010175106 0.000358510 -0.002653039 -0.002715643 -0.001399375 -0.002800053 -0.005874781 0.000930840 -0.000742109 -0.001772021 0.000286274 -0.000302834 -0.001152180 -0.004357954 -0.004501713 0.004846404 -0.003412359 -0.003430529 0.004841627 0.002663326 0.007007918 0.001436501 0.000514713 -0.007063572 -0.001146737 0.002924352 -0.013322399 -0.001857571 0.000112819 0.008115029 0.003061689 0.073724063 0.013623431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -625.375888859536 -625.375914257222 -0.000025397685 -625.375914155091 0.000000102130 -625.375914396125 -0.000000241034 -625.375914436848 -0.000000040723 -625.375914445867 -0.000000009019 -625.375914446293 -0.000000000426 -625.375914446382 -0.000000000088 -625.375914446398 -0.000000000016 -625.375914446 9 6.224950028781e+02 -3.081164083926e+03 1.022976542678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 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 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 -18.781465 -18.716752 -14.052989 -14.025109 -13.980693 -10.009566 -9.995546 -9.995337 -9.963108 -9.957046 -9.915780 -9.914815 -9.908760 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23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 N 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13241 0.85933 0.94656 0.91632 1.10648 1.13372 1.16341 0.30826 0.32582 0.38966 1.13251 0.85920 0.97081 0.86147 1.26297 1.04893 1.07041 0.40755 0.25296 0.40176 1.15928 0.83092 0.83369 0.71186 0.97788 0.98184 1.10340 0.16264 0.05558 0.39489 1.15964 0.83045 0.87737 0.71892 1.00867 1.00990 0.94556 0.14238 0.04095 0.31431 1.15908 0.83132 0.82070 0.74250 0.97661 0.99659 1.17677 0.21806 0.19385 0.50980 1.17454 0.81401 0.75781 0.54153 0.75443 0.82291 0.92378 -0.00237 0.07960 0.15365 1.17429 0.81422 0.72898 0.62638 0.90254 0.89137 0.87586 0.18581 0.10007 0.15460 1.17428 0.81428 0.72650 0.62343 0.91784 0.86592 0.88599 0.23021 0.10511 0.12020 1.17447 0.81418 0.74871 0.60874 0.83114 0.93828 0.79806 0.12090 0.18004 0.09229 1.17443 0.81416 0.77240 0.43507 0.96025 0.85257 0.76800 0.06128 0.04328 0.19018 1.17450 0.81433 0.79074 0.22429 0.85111 0.85133 0.79375 0.20282 0.07172 0.19138 1.17422 0.81429 0.73915 0.50821 0.89062 0.91730 0.86116 0.03935 0.15002 0.26725 1.17448 0.81422 0.78303 0.26860 0.85505 0.90882 0.76644 0.01642 0.04746 0.17477 0.51380 0.19770 0.51211 0.26069 0.50853 0.20555 0.51365 0.25456 0.51163 0.24489 0.51683 0.26145 0.51577 0.26306 0.50776 0.20566 0.51136 0.25965 0.49392 0.19083 0.48539 0.17625 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 O O N N N C C C C C C C C H H H H H H H H H H H -0.281973 -0.268549 -0.211985 -0.048146 -0.625261 -0.019905 -0.454115 -0.463759 -0.306812 -0.071622 0.034029 -0.361565 0.190706 0.288502 0.227200 0.285926 0.231785 0.243476 0.221721 0.221175 0.286581 0.228990 0.315246 0.338357 0.00000 -3.77972577e-01 -2.32720000e+00 5.62571828e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9607 -5.9152 1.4299 6.1609 -53.8331 -80.5913 -79.4494 -11.8610 -1.2778 -2.9100 17.4582 -9.3000 -8.1582 -11.8610 -1.2778 -2.9100 67.3214 -37.3447 -11.6083 6.0184 -29.5077 22.9002 10.1349 10.7710 -7.9158 -2.5570 -1808.6157 -705.5908 -276.7506 -65.1285 11.6434 -14.5640 -21.2991 -84.5822 -22.9729 -441.1121 -449.5916 -159.7211 -29.6545 -15.0936 11.2216 0 -625.3759144 8.992E-9 2.92E-5 12.9797371,-6.914344,-6.0653931,-8.8183977,-0.9499965,-2.1635147 C01 [X(C8H11N3O2)] -0.3779726 -2.3272 0.5625718 @ -0.000084798 -0.000047850 0.000039269 0.000023751 -0.000010737 0.000002832 -0.000025882 -0.000007575 -0.000020157 0.000021340 0.000004655 -0.000009389 -0.000015732 0.000013518 -0.000044331 0.000067199 0.000037669 0.000045730 -0.000005799 -0.000024925 0.000011361 -0.000017512 0.000031087 0.000019904 0.000094133 0.000026358 -0.000113050 0.000005409 -0.000009164 -0.000014115 -0.000038314 0.000030786 -0.000005143 -0.000003465 0.000010826 -0.000025320 -0.000011455 0.000000261 0.000077319 -0.000002210 -0.000015583 -0.000001143 -0.000010392 0.000000652 0.000015173 -0.000009162 -0.000003599 0.000001842 0.000015148 -0.000006551 0.000011085 0.000007622 -0.000023707 0.000009453 -0.000013071 -0.000001892 0.000013657 -0.000014971 -0.000003572 0.000009257 -0.000006065 0.000005677 0.000003138 0.000004519 -0.000000257 -0.000015394 0.000012358 -0.000004557 -0.000007324 0.000007349 -0.000001519 -0.000004655 170.10449999999997 AuxInfo=1/0/N:8,7,12,10,9,13,6,11,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,10.2,12.1/rA:24OO1NN2NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s1s3;s6;s7;s1s8;s3;s2s3s4;s10;s4s5s12;s6;s7;s7;s8;s8;s9;s9;s10;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000266962 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:8,7,12,10,9,13,6,11,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,10.2,12.1/rA:24OO1NN2NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s1s3;s6;s7;s1s8;s3;s2s3s4;s10;s4s5s12;s6;s7;s7;s8;s8;s9;s9;s10;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24936.inp" -scrdir="/scratch/" chk=000266962-Freq.chk nprocshared=4 mem=3GB #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 000266962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000062 0.077710 0.026749 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.350832e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 810.3166244383 152 356 152 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:8,7,12,10,9,13,6,11,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,10.2,12.1/rA:24OO1NN2NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s1s3;s6;s7;s1s8;s3;s2s3s4;s10;s4s5s12;s6;s7;s7;s8;s8;s9;s9;s10;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.160855 0.000000 2.421182 2.341704 0.000000 4.842871 2.356369 2.428477 0.000000 6.322207 4.676367 4.119649 2.320263 0.000000 1.459213 2.732567 1.509636 3.782812 5.626245 0.000000 2.404034 3.069789 2.532832 4.437319 6.362157 1.545160 0.000000 2.425439 4.400804 3.183807 5.230301 6.769442 2.417121 1.548500 0.000000 1.500861 5.016623 3.368046 5.729119 7.128922 2.412278 2.405184 1.541182 0.000000 2.733987 3.597516 1.373256 2.810268 3.678356 2.524329 3.545701 3.665825 3.573390 0.000000 3.760779 1.266893 1.464165 1.385772 3.609256 2.524373 3.181521 4.180491 4.670457 2.476589 0.000000 4.114451 4.115099 2.398971 2.461710 2.451195 3.797242 4.718228 4.847241 4.895167 1.384227 2.851668 0.000000 4.973010 3.565091 2.742210 1.352019 1.377776 4.249576 5.037000 5.490183 5.813849 2.409977 2.379780 1.446450 0.000000 2.099875 2.560552 2.109458 4.001560 5.994452 1.101157 2.221632 3.370491 3.245020 3.222883 2.691044 4.385147 4.651613 0.000000 2.862141 3.548401 3.429587 5.290708 7.336300 2.166688 1.104917 2.198035 2.806555 4.511154 3.956362 5.726352 6.004741 2.403965 0.000000 3.340128 2.554943 2.646656 3.965460 5.963703 2.203254 1.099005 2.241806 3.392346 3.756122 2.809218 4.696008 4.726823 2.756266 1.785028 0.000000 2.918823 4.475984 3.062221 4.829281 6.099021 2.837897 2.194689 1.104666 2.193637 3.269307 4.018408 4.249851 4.913656 3.905023 3.097933 2.494066 0.000000 3.361767 5.187626 4.243269 6.176517 7.734821 3.389834 2.219059 1.102474 2.207947 4.752599 5.119487 5.892209 6.489931 4.226202 2.473425 2.761389 1.789306 0.000000 2.112130 5.777861 3.834549 6.108920 7.182899 3.218785 3.359608 2.234991 1.103552 3.634083 5.230248 4.836242 5.949729 4.108532 3.883365 4.237984 2.449336 2.812726 0.000000 2.114638 5.649134 4.255197 6.644251 8.160839 3.044946 2.894813 2.208916 1.105824 4.584507 5.486413 5.936423 6.823594 3.621026 2.872982 3.957628 3.093369 2.448620 1.803380 0.000000 2.263052 4.432574 2.093522 3.899971 4.619620 2.667486 3.690782 3.466453 2.982748 1.092818 3.436150 2.184781 3.435606 3.442860 4.581845 4.166776 3.158087 4.525566 2.814045 3.972023 0.000000 4.736423 5.206242 3.389894 3.449494 2.743818 4.680097 5.603347 5.510538 5.415444 2.157378 3.942900 1.091624 2.231785 5.307699 6.622295 5.652435 4.832919 6.527680 5.141133 6.463755 2.543749 0.000000 6.765032 5.599939 4.748620 3.260899 1.015861 6.251275 7.029404 7.263414 7.520778 4.040848 4.465968 2.676644 2.101036 6.688634 8.041387 6.709800 6.521251 8.232474 7.430282 8.579223 4.831957 2.544717 0.000000 6.993975 4.729618 4.668354 2.471708 1.018725 6.136974 6.787951 7.347188 7.823135 4.467767 3.856376 3.360538 2.059053 6.402984 7.708385 6.262253 6.713145 8.274556 7.973924 8.827419 5.474089 3.754475 1.764706 0.000000 C8H11N3O2 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 0 170.10449999999997 AuxInfo=1/0/N:8,7,12,10,9,13,6,11,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,10.2,12.1/rA:24OO1NN2NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s1s3;s6;s7;s1s8;s3;s2s3s4;s10;s4s5s12;s6;s7;s7;s8;s8;s9;s9;s10;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6690015 0.5275923 0.4470251 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= 5050 NPrTT= 25957 LenC2= 4751 LenP2D= 16572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.17D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -625.103807701034 -624.723159426182 0.380648274852 -625.120104139124 -0.396944712942 -625.334258576812 -0.214154437688 -625.333370622542 0.000887954270 -625.374847372980 -0.041476750439 -625.375753049175 -0.000905676195 -625.375838608577 -0.000085559402 -625.375866401068 -0.000027792491 -625.375868266923 -0.000001865854 -625.375822876481 0.000045390442 -625.375822832443 0.000000044038 -625.375823044743 -0.000000212300 -625.375823094256 -0.000000049513 -625.375823114518 -0.000000020262 -625.375823115570 -0.000000001052 -625.375823115612 -0.000000000042 -625.375823115608 0.000000000004 -625.375823116 18 6.224953773779e+02 -3.081164579264e+03 1.022976754332e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 402653184 MDV= 334952193 LenX= 334952193 LenY= 334928648 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408896. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.66D-15 1.33D-09 XBig12= 2.80D+02 9.34D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.66D-15 1.33D-09 XBig12= 8.57D+01 1.70D+00. 72 vectors produced by pass 2 Test12= 6.66D-15 1.33D-09 XBig12= 4.32D-01 8.22D-02. 72 vectors produced by pass 3 Test12= 6.66D-15 1.33D-09 XBig12= 1.73D-04 1.08D-03. 49 vectors produced by pass 4 Test12= 6.66D-15 1.33D-09 XBig12= 3.01D-08 1.51D-05. 6 vectors produced by pass 5 Test12= 6.66D-15 1.33D-09 XBig12= 3.21D-12 2.41D-07. 2 vectors produced by pass 6 Test12= 6.66D-15 1.33D-09 XBig12= 7.57D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 345 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.119 -11.306 115.744 7.198 -1.785 67.963 267.209 -41.441 247.368 26.513 -6.930 110.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT899.300S Sat Mar 3 06:19:06 2018 -18.78145 -18.71675 -14.05299 -14.02511 -13.98069 -10.00956 -9.99554 -9.99533 -9.96310 -9.95704 -9.91577 -9.91481 -9.90875 -0.96717 -0.94365 -0.88672 -0.86303 -0.80127 -0.72855 -0.71618 -0.67590 -0.60584 -0.59294 -0.55102 -0.54931 -0.51213 -0.48787 -0.47556 -0.45844 -0.44511 -0.43212 -0.40381 -0.39813 -0.39482 -0.38240 -0.36804 -0.34673 -0.34078 -0.32712 -0.31721 -0.31084 -0.29813 -0.28550 -0.23454 -0.21327 -0.21008 -0.19728 -0.19591 -0.06341 -0.02364 0.04132 0.05216 0.07672 0.08150 0.08569 0.09147 0.10275 0.10364 0.10831 0.12087 0.12586 0.13671 0.14817 0.16554 0.17208 0.18836 0.19657 0.20531 0.20960 0.22452 0.23171 0.23441 0.25045 0.25559 0.26342 0.27459 0.28709 0.29740 0.30964 0.31465 0.32204 0.33777 0.35103 0.35600 0.36397 0.38106 0.39340 0.39790 0.40583 0.41318 0.41771 0.42402 0.43255 0.44350 0.45804 0.48832 0.49263 0.51190 0.53054 0.54749 0.55888 0.57421 0.61323 0.64147 0.68413 0.69377 0.70701 0.76126 0.78106 0.80321 0.83028 0.83286 0.85229 0.86950 0.88515 0.91112 0.91529 0.95276 0.96105 0.97319 0.98378 0.99199 1.03574 1.04667 1.06498 1.09264 1.10520 1.14344 1.15806 1.17585 1.21342 1.24964 1.31752 1.35068 1.37070 1.47015 1.49132 1.71617 1.78488 22.31829 22.43500 22.45045 22.51670 22.52977 22.59199 22.64664 22.68858 31.46216 31.48715 31.55799 41.53834 41.58578 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 O O N N N C C C C C C C C H H H H H H H H H H H -0.282050 -0.268557 -0.212056 -0.048083 -0.625259 -0.019434 -0.454196 -0.463671 -0.306868 -0.071692 0.033899 -0.361522 0.190666 0.288427 0.227167 0.285919 0.231745 0.243456 0.221722 0.221169 0.286616 0.228999 0.315245 0.338358 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 N N N C C C C C C C C -0.282050 -0.268557 -0.212056 -0.048083 0.028344 0.268993 0.058890 0.011530 0.136023 0.214925 0.033899 -0.132524 0.190666 0.00000 -2.12452343e-01 -2.27298319e+00 8.14691930e-01 1.54118590e+02 -1.13058566e+01 1.15743511e+02 7.19773206e+00 -1.78463105e+00 6.79629565e+01 -17.1642 -15.5185 -5.4852 -0.0008 -0.0007 -0.0002 44.0426 62.1472 85.8920 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 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 43.7495 62.0921 85.8729 149.0062 195.9999 210.1607 241.7041 289.7743 347.2287 383.4309 418.2600 429.7731 503.6998 555.7546 561.9238 579.0397 596.6385 691.1961 694.1284 732.2996 741.8224 760.3957 771.2672 830.7828 872.9104 881.7118 918.6702 921.0884 934.7475 963.4838 998.6349 1025.9361 1036.6512 1055.5407 1101.9468 1141.6011 1151.9955 1168.6576 1197.5819 1216.2254 1241.8483 1272.5950 1300.7057 1315.2930 1322.7982 1337.4491 1380.1415 1465.5318 1470.5069 1471.5488 1490.4177 1505.7458 1586.6173 1626.2835 1636.7025 3002.8432 3019.6365 3029.3734 3070.3064 3078.5250 3094.2475 3124.9222 3168.3936 3189.5798 3542.9559 3701.4022 3.5583 4.2165 3.2998 3.3295 6.1333 3.8947 3.1995 7.1990 3.4583 3.5502 1.1504 3.2379 3.8405 6.7788 1.1930 5.9757 2.3175 4.9625 2.9371 5.0923 6.4530 5.1922 1.8794 3.0319 2.4163 1.6021 2.5235 3.1474 2.5987 1.3358 2.7744 3.7054 2.1608 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