Gaussian 09 GINC-KIMIK2029 CBGUSER 000035518 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 118.07300000000001 0 1 AuxInfo=1/0/N:7,8,5,6,9,2,3,4,1/E:(1,2)(3,4)(7,8)/CRV:5.3,9.1/rA:20O1NNNCCCCC3HHHHHHHHHHH/rB:;;;s2s3;s2s4;s5;s6;s1s3s4;s5;s6;s2;s3;s4;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2904.inp" -scrdir="/scratch/" chk=000035518.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 (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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 5 6 12 5 9 13 6 9 14 7 10 8 11 15 16 17 18 19 20 1.2318 1.4637 1.4638 1.0197 1.4572 1.3871 1.0157 1.4573 1.387 1.0156 1.5237 1.0965 1.5238 1.0966 1.0963 1.0957 1.0955 1.0958 1.0963 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 5 5 9 6 6 9 2 2 2 3 3 7 2 2 2 4 4 8 5 5 5 15 15 16 6 6 6 18 18 19 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 6 12 12 9 13 13 9 14 14 3 7 10 7 10 10 4 8 11 8 11 11 15 16 17 16 17 17 18 19 20 19 20 20 3 4 4 109.6404 109.4107 109.4064 123.3881 118.3047 117.5191 123.3967 118.302 117.5177 109.5558 109.6768 110.491 110.555 107.4671 109.0698 109.5631 109.6635 110.5016 110.542 107.4719 109.0739 111.5847 110.5902 111.1209 107.2698 108.2456 107.8662 110.5844 111.5845 111.1185 107.2682 107.8693 108.2528 122.5554 122.5674 114.8559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 12 12 12 5 5 5 12 12 12 9 9 9 13 13 13 5 5 13 13 9 9 9 14 14 14 6 6 14 14 2 2 2 3 3 3 10 10 10 2 2 2 4 4 4 11 11 11 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 7 10 3 7 10 4 8 11 4 8 11 2 7 10 2 7 10 1 4 1 4 2 8 11 2 8 11 1 3 1 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 -57.417 -178.9325 60.7989 62.57 -58.9454 -179.2141 57.3805 178.8761 -60.8521 -62.6091 58.8864 179.1582 33.4655 154.4509 -86.6154 -156.9682 -35.9828 82.9509 173.4576 -8.183 3.815 -177.8257 -33.3883 -154.3537 86.7123 157.0151 36.0497 -82.8843 -173.4984 8.1425 -3.8258 177.815 61.3972 -179.2837 -59.5182 -59.5163 59.8028 179.5683 -177.4732 -58.1542 61.6114 179.2941 -61.3929 59.5299 -59.8003 59.5127 -179.5644 58.1573 177.4702 -61.6069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 120 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= 2926 NPrTT= 14757 LenC2= 2859 LenP2D= 10426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.20D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00394 0.00452 0.00554 0.01115 0.01195 0.01339 0.01640 0.03072 0.03825 0.04040 0.04844 0.05130 0.05368 0.05650 0.05667 0.05735 0.05761 0.06927 0.07481 0.09294 0.15493 0.15514 0.15628 0.15956 0.16000 0.16000 0.16000 0.16003 0.16163 0.16562 0.18936 0.19823 0.23081 0.24969 0.30007 0.31149 0.33016 0.33807 0.34058 0.34066 0.34098 0.34147 0.34155 0.34197 0.34266 0.34598 0.35581 0.38130 0.44050 0.45034 0.45061 0.46952 0.47562 0.82059 RFO step: Lambda=-5.55454573D-06. 1 2 3 0.00163768 0.00000684 0.00000000 0.00001208 0.00001117 0.00001117 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 A31 A32 A33 A34 A35 A36 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 2.40258 2.78540 2.78537 1.95118 2.82259 2.64084 1.92882 2.82262 2.64086 1.92883 2.89848 2.09892 2.89848 2.09891 2.08877 2.08742 2.08372 2.08741 2.08877 2.08373 1.95141 1.94274 1.94277 2.16431 2.10421 2.00932 2.16447 2.10418 2.00922 1.92238 1.94363 1.85787 1.92227 1.90854 1.90785 1.92238 1.94361 1.85790 1.92229 1.90850 1.90784 1.93079 1.93365 1.91522 1.88869 1.90244 1.89224 1.93368 1.93079 1.91521 1.88869 1.89223 1.90244 2.13797 2.13793 2.00640 -0.93296 -3.07092 1.13428 1.25202 -0.88593 -2.96393 0.93260 3.07057 -1.13463 -1.25237 0.88560 2.96359 0.52207 2.67256 -1.51379 -2.73599 -0.58550 1.51134 3.08438 -0.10146 0.05352 -3.13231 -0.52134 -2.67182 1.51454 2.73631 0.58583 -1.51099 -3.08475 0.10108 -0.05352 3.13231 1.06895 -3.11968 -1.03079 -1.06906 1.02549 3.11438 3.11687 -1.07176 1.01712 3.11955 -1.06906 1.03067 -1.02561 1.06897 -3.11449 1.07161 -3.11700 -1.01726 -0.00099 -0.00039 -0.00038 -0.00029 0.00018 0.00029 -0.00010 0.00018 0.00028 -0.00010 0.00010 -0.00009 0.00010 -0.00009 0.00012 0.00015 -0.00011 0.00015 0.00012 -0.00011 0.00011 -0.00002 -0.00003 0.00008 -0.00018 0.00011 0.00007 -0.00018 0.00011 0.00000 0.00002 0.00010 -0.00002 0.00003 -0.00012 0.00000 0.00002 0.00010 -0.00002 0.00003 -0.00012 0.00011 0.00014 0.00003 -0.00013 -0.00007 -0.00009 0.00014 0.00011 0.00003 -0.00013 -0.00009 -0.00007 0.00016 0.00016 -0.00031 -0.00012 -0.00011 -0.00004 -0.00009 -0.00008 0.00000 0.00013 0.00011 0.00004 0.00009 0.00008 0.00000 -0.00008 -0.00007 -0.00022 0.00004 0.00005 -0.00009 -0.00014 0.00019 -0.00023 0.00009 0.00008 0.00007 0.00022 -0.00004 -0.00005 0.00009 0.00014 -0.00019 0.00023 -0.00009 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00004 -0.00018 -0.00038 -0.00038 -0.00063 -0.00004 -0.00009 -0.00025 -0.00004 -0.00009 -0.00025 0.00066 -0.00025 0.00066 -0.00025 -0.00027 0.00004 -0.00008 0.00004 -0.00027 -0.00008 0.00025 -0.00049 -0.00049 0.00032 -0.00030 0.00003 0.00032 -0.00030 0.00003 -0.00039 0.00042 0.00009 0.00085 -0.00030 -0.00072 -0.00040 0.00042 0.00009 0.00085 -0.00030 -0.00071 -0.00049 0.00059 0.00102 -0.00043 -0.00029 -0.00044 0.00058 -0.00049 0.00102 -0.00043 -0.00044 -0.00029 0.00023 0.00023 -0.00023 -0.00050 -0.00159 -0.00101 -0.00119 -0.00228 -0.00170 0.00050 0.00159 0.00101 0.00119 0.00228 0.00170 -0.00150 -0.00066 -0.00121 -0.00102 -0.00019 -0.00073 -0.00335 0.00298 -0.00376 0.00258 0.00149 0.00066 0.00120 0.00102 0.00019 0.00073 0.00335 -0.00298 0.00376 -0.00258 0.00054 0.00006 0.00055 0.00017 -0.00031 0.00017 0.00046 -0.00002 0.00047 -0.00007 -0.00055 -0.00056 0.00030 -0.00018 -0.00018 0.00001 -0.00047 -0.00047 -0.00049 -0.00145 -0.00144 -0.00030 0.00050 0.00042 0.00001 0.00049 0.00041 0.00001 -0.00043 0.00002 -0.00043 0.00002 0.00060 0.00032 -0.00024 0.00032 0.00060 -0.00024 0.00022 0.00070 0.00069 -0.00002 0.00000 0.00089 -0.00005 0.00001 0.00090 -0.00023 -0.00052 0.00247 -0.00095 0.00004 -0.00071 -0.00023 -0.00052 0.00247 -0.00095 0.00005 -0.00071 0.00114 0.00003 -0.00074 -0.00029 -0.00006 -0.00009 0.00003 0.00113 -0.00074 -0.00029 -0.00009 -0.00005 0.00012 0.00012 -0.00013 -0.00137 0.00035 -0.00002 0.00024 0.00196 0.00160 0.00143 -0.00030 0.00007 -0.00019 -0.00192 -0.00155 -0.00393 -0.00537 -0.00681 0.00559 0.00414 0.00270 0.00532 0.00807 -0.00368 -0.00093 0.00381 0.00526 0.00669 -0.00566 -0.00420 -0.00277 -0.00526 -0.00801 0.00370 0.00094 -0.00179 -0.00139 -0.00196 -0.00049 -0.00009 -0.00066 0.00049 0.00089 0.00032 0.00138 0.00177 0.00195 0.00007 0.00046 0.00064 -0.00091 -0.00051 -0.00034 -0.00066 -0.00182 -0.00181 -0.00093 0.00046 0.00032 -0.00024 0.00045 0.00031 -0.00024 0.00023 -0.00023 0.00024 -0.00023 0.00034 0.00036 -0.00032 0.00036 0.00034 -0.00032 0.00049 0.00027 0.00026 0.00027 -0.00031 0.00092 0.00024 -0.00031 0.00093 -0.00062 -0.00009 0.00256 -0.00010 -0.00026 -0.00143 -0.00063 -0.00009 0.00255 -0.00011 -0.00025 -0.00142 0.00065 0.00062 0.00028 -0.00072 -0.00035 -0.00053 0.00061 0.00064 0.00028 -0.00072 -0.00053 -0.00034 0.00035 0.00036 -0.00038 -0.00186 -0.00124 -0.00103 -0.00095 -0.00032 -0.00011 0.00193 0.00129 0.00108 0.00101 0.00037 0.00016 -0.00543 -0.00604 -0.00802 0.00455 0.00394 0.00196 0.00198 0.01105 -0.00744 0.00163 0.00531 0.00592 0.00790 -0.00462 -0.00401 -0.00204 -0.00192 -0.01099 0.00746 -0.00161 -0.00125 -0.00132 -0.00141 -0.00032 -0.00040 -0.00049 0.00095 0.00087 0.00079 0.00131 0.00122 0.00139 0.00037 0.00029 0.00046 -0.00089 -0.00098 -0.00081 2.40192 2.78358 2.78356 1.95025 2.82305 2.64116 1.92858 2.82307 2.64117 1.92859 2.89872 2.09869 2.89872 2.09868 2.08911 2.08778 2.08340 2.08777 2.08911 2.08340 1.95190 1.94301 1.94303 2.16458 2.10390 2.01023 2.16472 2.10388 2.01015 1.92175 1.94354 1.86042 1.92216 1.90828 1.90642 1.92175 1.94352 1.86045 1.92219 1.90826 1.90642 1.93143 1.93427 1.91550 1.88797 1.90210 1.89171 1.93429 1.93143 1.91549 1.88797 1.89170 1.90210 2.13831 2.13829 2.00602 -0.93483 -3.07215 1.13325 1.25107 -0.88626 -2.96404 0.93452 3.07186 -1.13354 -1.25137 0.88597 2.96375 0.51663 2.66652 -1.52181 -2.73144 -0.58156 1.51330 3.08636 -0.09040 0.04608 -3.13068 -0.51603 -2.66590 1.52243 2.73169 0.58182 -1.51303 -3.08667 0.09009 -0.04605 3.13071 1.06770 -3.12100 -1.03221 -1.06939 1.02509 3.11389 3.11782 -1.07089 1.01791 3.12086 -1.06784 1.03207 -1.02524 1.06925 -3.11403 1.07072 -3.11797 -1.01807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000995 0.000159 0.007701 0.001637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.061271e-06 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 5 6 12 5 9 13 6 9 14 7 10 8 11 15 16 17 18 19 20 1.2714 1.474 1.474 1.0325 1.4937 1.3975 1.0207 1.4937 1.3975 1.0207 1.5338 1.1107 1.5338 1.1107 1.1053 1.1046 1.1027 1.1046 1.1053 1.1027 -DE/DX = -0.001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001 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 5 5 6 5 5 9 6 6 9 2 2 2 3 3 7 2 2 2 4 4 8 5 5 5 15 15 16 6 6 6 18 18 19 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 6 12 12 9 13 13 9 14 14 3 7 10 7 10 10 4 8 11 8 11 11 15 16 17 16 17 17 18 19 20 19 20 20 3 4 4 111.8076 111.311 111.3125 124.0059 120.5624 115.1253 124.0151 120.5608 115.1198 110.144 111.3619 106.4481 110.1378 109.3511 109.3117 110.1443 111.3606 106.4498 110.1393 109.3492 109.3113 110.6259 110.7903 109.734 108.2139 109.0019 108.4172 110.7915 110.6262 109.7332 108.2142 108.4166 109.0016 122.4964 122.4945 114.9582 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003 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 6 6 6 12 12 12 5 5 5 12 12 12 9 9 9 13 13 13 5 5 13 13 9 9 9 14 14 14 6 6 14 14 2 2 2 3 3 3 10 10 10 2 2 2 4 4 4 11 11 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 7 10 3 7 10 4 8 11 4 8 11 2 7 10 2 7 10 1 4 1 4 2 8 11 2 8 11 1 3 1 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 -53.4548 -175.9505 64.9894 71.7354 -50.7603 -169.8204 53.4338 175.9307 -65.0092 -71.7556 50.7413 169.8014 29.9123 153.1262 -86.7339 -156.7606 -33.5467 86.5933 176.7217 -5.813 3.0667 -179.468 -29.8708 -153.0842 86.7765 156.7792 33.5657 -86.5735 -176.7433 5.7914 -3.0663 179.4684 61.2464 -178.7444 -59.0601 -61.2529 58.7563 178.4406 178.5833 -61.4074 58.2768 178.7369 -61.2526 59.0532 -58.7632 61.2472 -178.447 61.3988 -178.5907 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13243 0.85930 0.96735 0.82959 1.29668 1.03747 1.08213 0.45690 0.21953 0.39582 1.15938 0.83088 0.84284 0.75567 0.90581 1.19066 0.95881 0.04846 0.44252 0.09216 1.15910 0.83123 0.82186 0.68028 0.96601 0.96547 1.21117 0.17697 0.08553 0.47891 1.15910 0.83123 0.82187 0.68021 0.96613 0.96537 1.21119 0.17715 0.08525 0.47894 1.17435 0.81417 0.74108 0.52623 0.86334 0.77633 0.94593 0.02667 0.05403 0.20789 1.17435 0.81417 0.74108 0.52635 0.86310 0.77642 0.94591 0.02679 0.05401 0.20789 1.17420 0.81426 0.72682 0.68115 0.88526 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2.433102 2.356693 0.000000 3.719762 1.473970 1.493652 2.825521 0.000000 3.719850 1.473957 2.825713 1.493666 2.441172 0.000000 4.785952 2.484388 2.482145 4.226088 1.533810 3.804019 0.000000 4.785814 2.484358 4.226054 2.482178 3.803997 1.533810 4.963970 0.000000 1.271391 2.867412 1.397472 1.397483 2.553181 2.553312 3.774970 3.774920 0.000000 4.173332 2.081668 2.136373 3.217641 1.110699 2.689207 2.170948 4.112274 3.047751 0.000000 4.173714 2.081678 3.218250 2.136359 2.689400 1.110697 4.112319 2.170941 3.048157 2.457304 0.000000 4.281799 1.032519 2.762756 2.762941 2.084441 2.084446 2.650558 2.650410 3.135902 2.959521 2.959518 0.000000 2.518836 3.357698 1.020689 3.264930 2.196179 3.845329 2.681735 5.239272 2.050857 2.725592 4.178484 3.595900 0.000000 2.518724 3.357741 3.264895 1.020693 3.845134 2.196178 5.239340 2.681843 2.050811 4.177806 2.725446 3.596178 4.081075 0.000000 4.821250 2.764107 2.753594 4.392152 2.183750 4.110479 1.105329 5.087309 3.912881 3.095686 4.668056 2.497794 2.891671 5.351438 0.000000 4.966154 3.442471 2.735860 4.844484 2.185292 4.618754 1.104614 5.906643 4.131078 2.527427 4.801574 3.685064 2.542956 5.843492 1.790304 0.000000 5.752190 2.732205 3.436835 4.867496 2.170381 4.125163 1.102657 5.122583 4.651666 2.490062 4.311336 2.952110 3.737699 5.877462 1.797577 1.790432 0.000000 4.966178 3.442451 4.844607 2.735968 4.618758 2.185305 5.906664 1.104611 4.131181 4.801460 2.527380 3.684984 5.843621 2.543119 6.074436 6.782553 6.115410 0.000000 4.820791 2.764127 4.391803 2.753588 4.110380 2.183753 5.087357 1.105330 3.912566 4.667953 3.095684 2.497716 5.350988 2.891814 4.967638 6.074384 5.317508 1.790304 0.000000 5.752107 2.732109 4.867508 3.436862 4.125185 2.170373 5.122494 1.102661 4.651657 4.311504 2.490096 2.951770 5.877438 3.737795 5.317214 6.115385 5.041237 1.790425 1.797578 0.000000 1.7834407 1.6990412 0.9178397 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= 111 111 111 111 111 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 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= 2926 NPrTT= 14757 LenC2= 2857 LenP2D= 10359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.47D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -435.821722849052 -435.780331933194 0.041390915858 -435.990072673210 -0.209740740016 -436.003898264345 -0.013825591135 -436.062301439609 -0.058403175264 -436.070300081743 -0.007998642134 -436.070708308247 -0.000408226504 -436.070716799034 -0.000008490787 -436.070596530073 0.000120268961 -436.070596550624 -0.000000020551 -436.070596789118 -0.000000238494 -436.070596864580 -0.000000075462 -436.070596889023 -0.000000024442 -436.070596889202 -0.000000000179 -436.070596889258 -0.000000000056 -436.070596889248 0.000000000009 -436.070596889 16 4.345786578350e+02 -1.992652798714e+03 6.346509551019e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21053181. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75979291e-03 1.42265480e+00 1.80153302e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000086943 -0.053251906 -0.007182935 0.000033407 0.004998400 0.020965506 -0.008627306 -0.006542982 -0.003399512 0.008611721 -0.006369959 -0.003342220 -0.008708839 0.012492262 -0.006628843 0.008705951 0.012504050 -0.006685686 -0.006080873 -0.000029140 0.001204944 0.006080490 -0.000129863 0.001265868 -0.000129613 0.027929807 0.004765058 0.004559424 0.009216237 0.007891178 -0.004589498 0.009188281 0.007825311 -0.000006375 0.002825779 -0.011459677 -0.000321606 -0.006555181 -0.001219124 0.000412803 -0.006585154 -0.001221248 0.001735634 -0.001265986 -0.006170125 -0.006189959 -0.002540098 0.002576614 0.001834893 0.003901135 0.002212553 0.006168386 -0.002496974 0.002559885 -0.001740127 -0.001276255 -0.006183307 -0.001835456 0.003987547 0.002225762 0.053251906 0.009864292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -436.078493517357 -436.078677369727 -0.000183852370 -436.078667721651 0.000009648076 -436.078680373918 -0.000012652267 -436.078570255037 0.000110118881 -436.078570106426 0.000000148611 -436.078570531320 -0.000000424894 -436.078570538982 -0.000000007661 -436.078570585624 -0.000000046643 -436.078570585674 -0.000000000050 -436.078570585681 -0.000000000006 -436.078570586 11 4.340224176247e+02 -1.978159629047e+03 6.277997242064e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21052255. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -18.709469 -14.007718 -14.007713 -14.001839 -10.011061 -9.978648 -9.978634 -9.903553 -9.903547 -0.942557 -0.882720 -0.819379 -0.798133 -0.696240 -0.670776 -0.578290 -0.574387 -0.547273 -0.477257 -0.473089 -0.435663 -0.420953 -0.415532 -0.389062 -0.366795 -0.358683 -0.358263 -0.337101 -0.328631 -0.327474 -0.323247 -0.212500 -0.205847 -0.197098 -0.194975 0.016929 0.060146 0.075202 0.078179 0.090482 0.093951 0.108883 0.113448 0.120374 0.138606 0.141341 0.165680 0.168966 0.171812 0.189182 0.193777 0.195619 0.199854 0.232775 0.246361 0.264002 0.271296 0.275001 0.281777 0.302927 0.320143 0.325818 0.331788 0.350097 0.360739 0.403543 0.414216 0.435967 0.448455 0.489013 0.513809 0.566118 0.575271 0.608886 0.620867 0.649193 0.686409 0.715828 0.770704 0.803905 0.820810 0.833912 0.840421 0.861867 0.892659 0.918604 0.929213 0.979517 0.985520 0.994320 1.049481 1.065136 1.077602 1.082353 1.107009 1.137312 1.212595 1.238966 1.292564 1.341515 1.477872 1.511447 1.667809 22.365886 22.481279 22.562693 22.612362 22.615686 31.457200 31.493125 31.497273 41.568361 29.118431 22.045600 22.046079 22.047645 15.960771 15.960382 15.962025 15.955598 15.956166 2.208829 1.998471 1.895867 2.191392 1.556004 1.484549 1.580510 1.522782 1.473152 1.487896 1.373182 1.076261 1.552950 1.388795 1.311464 1.152359 1.187593 1.350059 1.131195 2.054228 1.490545 1.438283 1.846414 1.757118 2.082835 2.365779 2.167444 1.229702 1.366273 1.042349 1.183316 1.496389 1.445893 1.592464 1.398158 1.540538 1.589474 1.007810 0.933391 1.029366 1.475831 1.422392 1.725595 1.674003 1.591592 1.633629 1.321945 1.223884 1.442928 1.677282 1.541865 1.751363 2.455917 1.909953 1.440235 1.702075 2.910050 1.836776 3.179370 2.609975 3.151905 2.101478 2.152675 2.159464 2.679403 2.068281 2.251839 2.274097 2.288417 2.746434 2.737736 2.519972 2.694088 2.783576 2.809015 2.796000 2.983957 2.974504 2.803003 2.888599 2.931522 2.948727 2.568916 2.634902 2.591847 2.673589 2.947656 2.513102 2.796629 2.644339 3.650580 3.730455 3.559387 5.145587 57.397730 57.404346 57.415033 57.382866 57.382093 80.076285 80.076085 80.073176 105.846291 4.340224176247D+02 PT370S Fri May 5 13:45:57 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N C C C C C H H H H H H H H H H H -0.277206 -0.227186 -0.376529 -0.376443 -0.130031 -0.130072 -0.715962 -0.715897 0.186409 0.246634 0.246614 0.259775 0.320398 0.320388 0.224976 0.212829 0.246747 0.212788 0.224991 0.246777 0.00000 -9.97865 -9.97863 -9.90355 -9.90355 -0.94256 -0.88272 -0.81938 -0.79813 -0.69624 -0.67078 -0.57829 -0.57439 -0.54727 -0.47726 -0.47309 -0.43566 -0.42095 -0.41553 -0.38906 -0.36680 -0.35868 -0.35826 -0.33710 -0.32863 -0.32747 -0.32325 -0.21250 -0.20585 -0.19710 -0.19497 0.01693 0.06015 0.07520 0.07818 0.09048 0.09395 0.10888 0.11345 0.12037 0.13861 0.14134 0.16568 0.16897 0.17181 0.18918 0.19378 0.19562 0.19985 0.23278 0.24636 0.26400 0.27130 0.27500 0.28178 0.30293 0.32014 0.32582 0.33179 0.35010 0.36074 0.40354 0.41422 0.43597 0.44845 0.48901 0.51381 0.56612 0.57527 0.60889 0.62087 0.64919 0.68641 0.71583 0.77070 0.80391 0.82081 0.83391 0.84042 0.86187 0.89266 0.91860 0.92921 0.97952 0.98552 0.99432 1.04948 1.06514 1.07760 1.08235 1.10701 1.13731 1.21259 1.23897 1.29256 1.34151 1.47787 1.51145 1.66781 22.36589 22.48128 22.56269 22.61236 22.61569 31.45720 31.49312 31.49727 41.56836 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 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 -18.70947 -14.00772 -14.00771 -14.00184 -10.01106 -9.97865 -9.97863 -9.90355 -9.90355 -0.94256 -0.88272 -0.81938 -0.79813 -0.69624 -0.67078 -0.57829 -0.57439 -0.54727 -0.47726 -0.47309 -0.43566 -0.42095 -0.41553 -0.38906 -0.36680 -0.35868 -0.35826 -0.33710 -0.32863 -0.32747 -0.32325 -0.21250 -0.20585 -0.19710 -0.19497 0.01693 0.06015 0.07520 0.07818 0.09048 0.09395 0.10888 0.11345 0.12037 0.13861 0.14134 0.16568 0.16897 0.17181 0.18918 0.19378 0.19562 0.19985 0.23278 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99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13251 0.85924 0.97030 0.84964 1.28975 1.00851 1.08508 0.46827 0.23690 0.41055 1.15938 0.83094 0.83934 0.75086 0.89949 1.17375 0.97426 0.05771 0.43840 0.13094 1.15915 0.83122 0.82130 0.69750 0.96004 0.95311 1.20467 0.17514 0.10027 0.48372 1.15915 0.83122 0.82129 0.69751 0.96011 0.95301 1.20469 0.17539 0.10002 0.48375 1.17443 0.81419 0.74097 0.53668 0.85256 0.75904 0.94034 0.02049 0.05862 0.19629 1.17443 0.81419 0.74098 0.53667 0.85237 0.75921 0.94036 0.02056 0.05857 0.19627 1.17422 0.81430 0.72543 0.69289 0.87935 0.92512 0.91488 0.15378 0.22328 0.20276 1.17422 0.81430 0.72544 0.69288 0.87949 0.92500 0.91486 0.15400 0.22308 0.20273 1.17450 0.81454 0.79279 0.11643 0.84980 0.86730 0.77777 0.17665 0.06383 0.16791 0.51763 0.24543 0.51763 0.24543 0.50175 0.23614 0.49164 0.18856 0.49164 0.18856 0.50815 0.26910 0.50940 0.27393 0.50739 0.25039 0.50940 0.27393 0.50815 0.26910 0.50739 0.25040 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N C C C C C H H H H H H H H H H H -0.310748 -0.255064 -0.386123 -0.386158 -0.093618 -0.093612 -0.706010 -0.706000 0.198471 0.236945 0.236938 0.262111 0.319802 0.319801 0.222749 0.216668 0.242213 0.216675 0.222751 0.242209 0.00000 -2.26161431e-03 1.62837191e+00 1.07525609e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0057 4.1389 0.2733 4.1479 -43.2188 -71.2983 -53.4988 0.0387 0.0038 -2.2868 12.7865 -15.2930 2.5065 0.0387 0.0038 -2.2868 0.0378 26.4297 -0.9594 -0.0598 -8.8907 2.5346 0.0003 0.1523 2.1912 -0.0017 -787.9199 -875.4842 -97.9505 -0.0798 0.0129 0.2122 -9.5656 0.0124 -0.2126 -241.1679 -162.4554 -137.7880 2.1316 0.0248 -0.0333 0 -436.0785706 9.985E-9 3.724E-4 9.5064618,-11.3699999,1.8635381,0.0287577,0.0028283,-1.7001769 C01 [X(C5H11N3O1)] -0.0022616 1.6283719 0.1075256 @ -0.000002503 0.000929808 0.000507650 -0.000002830 -0.000344139 -0.000253706 -0.000166777 -0.000150100 0.000543595 0.000166347 -0.000150892 0.000541164 0.000688990 0.000490166 0.000021111 -0.000690416 0.000483260 0.000025018 0.000228167 0.000132104 0.000241191 -0.000226241 0.000135120 0.000239545 0.000005676 -0.001374279 -0.001497678 -0.000264244 -0.000071329 -0.000080439 0.000263393 -0.000070625 -0.000080782 0.000001136 -0.000199094 0.000286761 0.000005447 0.000184236 -0.000052940 -0.000005813 0.000185333 -0.000053636 -0.000107531 0.000012027 -0.000123323 -0.000194444 -0.000001846 -0.000022810 -0.000042495 -0.000098893 -0.000048028 0.000194729 -0.000002236 -0.000022367 0.000107153 0.000011283 -0.000122634 0.000042258 -0.000099905 -0.000047695 118.07300000000001 AuxInfo=1/0/N:7,8,5,6,9,2,3,4,1/E:(1,2)(3,4)(7,8)/CRV:5.3,9.1/rA:20O1NNNCCCCC3HHHHHHHHHHH/rB:;;;s2s3;s2s4;s5;s6;s1s3s4;s5;s6;s2;s3;s4;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000035518 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H11N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.07300000000001 0 1 AuxInfo=1/0/N:7,8,5,6,9,2,3,4,1/E:(1,2)(3,4)(7,8)/CRV:5.3,9.1/rA:20O1NNNCCCCC3HHHHHHHHHHH/rB:;;;s2s3;s2s4;s5;s6;s1s3s4;s5;s6;s2;s3;s4;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29004.inp" -scrdir="/scratch/" chk=000035518-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 000035518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 (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| 0.001501 0.000373 0.024281 0.006462 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.680436e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 480.2589083537 112 260 112 35 35 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 0 118.07300000000001 AuxInfo=1/0/N:7,8,5,6,9,2,3,4,1/E:(1,2)(3,4)(7,8)/CRV:5.3,9.1/rA:20O1NNNCCCCC3HHHHHHHHHHH/rB:;;;s2s3;s2s4;s5;s6;s1s3s4;s5;s6;s2;s3;s4;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.122060 0.000000 2.340610 2.433098 0.000000 2.340598 2.433102 2.356693 0.000000 3.719762 1.473970 1.493652 2.825520 0.000000 3.719851 1.473957 2.825713 1.493667 2.441171 0.000000 4.785953 2.484388 2.482145 4.226088 1.533810 3.804018 0.000000 4.785814 2.484358 4.226054 2.482178 3.803997 1.533810 4.963969 0.000000 1.271391 2.867412 1.397472 1.397483 2.553181 2.553312 3.774970 3.774920 0.000000 4.173332 2.081667 2.136374 3.217641 1.110700 2.689206 2.170948 4.112273 3.047752 0.000000 4.173714 2.081678 3.218250 2.136359 2.689400 1.110697 4.112319 2.170940 3.048156 2.457304 0.000000 4.281799 1.032519 2.762756 2.762942 2.084440 2.084447 2.650557 2.650410 3.135903 2.959521 2.959518 0.000000 2.518836 3.357697 1.020688 3.264930 2.196178 3.845329 2.681735 5.239272 2.050858 2.725592 4.178484 3.595900 0.000000 2.518724 3.357741 3.264895 1.020693 3.845134 2.196179 5.239340 2.681843 2.050811 4.177806 2.725446 3.596179 4.081076 0.000000 4.821250 2.764107 2.753594 4.392152 2.183750 4.110479 1.105328 5.087309 3.912882 3.095686 4.668056 2.497794 2.891671 5.351438 0.000000 4.966155 3.442471 2.735860 4.844485 2.185293 4.618754 1.104615 5.906643 4.131078 2.527428 4.801574 3.685064 2.542956 5.843492 1.790303 0.000000 5.752191 2.732205 3.436835 4.867496 2.170381 4.125162 1.102658 5.122583 4.651667 2.490062 4.311336 2.952110 3.737699 5.877462 1.797577 1.790433 0.000000 4.966178 3.442451 4.844607 2.735969 4.618758 2.185305 5.906664 1.104610 4.131181 4.801460 2.527380 3.684984 5.843621 2.543119 6.074436 6.782553 6.115410 0.000000 4.820792 2.764128 4.391804 2.753590 4.110380 2.183754 5.087358 1.105331 3.912567 4.667953 3.095685 2.497717 5.350989 2.891815 4.967639 6.074385 5.317508 1.790305 0.000000 5.752108 2.732109 4.867509 3.436862 4.125186 2.170374 5.122494 1.102662 4.651657 4.311504 2.490097 2.951771 5.877438 3.737795 5.317214 6.115386 5.041237 1.790425 1.797579 0.000000 C5H11N3O 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 0 118.07300000000001 AuxInfo=1/0/N:7,8,5,6,9,2,3,4,1/E:(1,2)(3,4)(7,8)/CRV:5.3,9.1/rA:20O1NNNCCCCC3HHHHHHHHHHH/rB:;;;s2s3;s2s4;s5;s6;s1s3s4;s5;s6;s2;s3;s4;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 1.7834406 1.6990413 0.9178397 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= 2926 NPrTT= 14757 LenC2= 2857 LenP2D= 10359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.47D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -435.835608904631 -435.747942655086 0.087666249545 -435.986619346968 -0.238676691882 -436.019043968303 -0.032424621335 -436.065006402754 -0.045962434451 -436.078053140626 -0.013046737871 -436.078662220482 -0.000609079857 -436.078672499835 -0.000010279353 -436.078675360391 -0.000002860555 -436.078570961406 0.000104398985 -436.078571038644 -0.000000077238 -436.078571087996 -0.000000049352 -436.078571194887 -0.000000106891 -436.078571201762 -0.000000006875 -436.078571201915 -0.000000000153 -436.078571201931 -0.000000000016 -436.078571201922 0.000000000009 -436.078571202 17 4.340224113466e+02 -1.978159595631e+03 6.277997047292e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21052443. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21050447. 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= 6328 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= 4.28D-15 1.59D-09 XBig12= 1.06D+02 6.26D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.28D-15 1.59D-09 XBig12= 5.62D+01 2.24D+00. 60 vectors produced by pass 2 Test12= 4.28D-15 1.59D-09 XBig12= 2.70D-01 7.97D-02. 60 vectors produced by pass 3 Test12= 4.28D-15 1.59D-09 XBig12= 1.89D-04 3.56D-03. 32 vectors produced by pass 4 Test12= 4.28D-15 1.59D-09 XBig12= 3.28D-08 2.79D-05. 5 vectors produced by pass 5 Test12= 4.28D-15 1.59D-09 XBig12= 2.21D-12 2.52D-07. 1 vectors produced by pass 6 Test12= 4.28D-15 1.59D-09 XBig12= 3.56D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 278 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.161 0.001 85.999 -0.002 -2.309 56.127 128.653 0.001 150.249 -0.008 -8.102 91.945 (Enter /mnt/data/applications/G09/g09/l716.exe) PT488.800S Fri May 5 13:48:21 2017 -18.70947 -14.00772 -14.00771 -14.00184 -10.01106 -9.97865 -9.97863 -9.90355 -9.90355 -0.94256 -0.88272 -0.81938 -0.79813 -0.69624 -0.67078 -0.57829 -0.57439 -0.54727 -0.47726 -0.47309 -0.43566 -0.42095 -0.41553 -0.38906 -0.36680 -0.35868 -0.35826 -0.33710 -0.32863 -0.32747 -0.32325 -0.21250 -0.20585 -0.19710 -0.19497 0.01693 0.06015 0.07520 0.07818 0.09048 0.09395 0.10888 0.11345 0.12037 0.13861 0.14134 0.16568 0.16897 0.17181 0.18918 0.19378 0.19562 0.19985 0.23278 0.24636 0.26400 0.27130 0.27500 0.28178 0.30293 0.32014 0.32582 0.33179 0.35010 0.36074 0.40354 0.41422 0.43597 0.44846 0.48901 0.51381 0.56612 0.57527 0.60888 0.62087 0.64919 0.68641 0.71583 0.77070 0.80391 0.82081 0.83391 0.84042 0.86187 0.89266 0.91860 0.92921 0.97952 0.98552 0.99432 1.04948 1.06514 1.07760 1.08235 1.10701 1.13731 1.21260 1.23897 1.29257 1.34151 1.47787 1.51145 1.66781 22.36589 22.48128 22.56269 22.61236 22.61569 31.45720 31.49312 31.49727 41.56836 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N C C C C C H H H H H H H H H H H -0.310748 -0.255072 -0.386123 -0.386160 -0.093603 -0.093597 -0.706009 -0.705999 0.198462 0.236940 0.236933 0.262112 0.319802 0.319801 0.222748 0.216667 0.242212 0.216675 0.222750 0.242208 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N N C C C C C -0.310748 0.007040 -0.066321 -0.066358 0.143337 0.143336 -0.024381 -0.024366 0.198462 0.00000 1.52087347e-04 -1.62764844e+00 1.18073014e-01 8.81605690e+01 8.96267623e-04 8.59989570e+01 -2.49907159e-03 -2.30858693e+00 5.61268517e+01 -11.5549 -4.3676 -0.0004 0.0007 0.0009 8.3147 80.8921 125.2797 156.3297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 80.8830 125.2634 156.3286 229.3481 236.2148 262.4507 298.2841 424.0993 449.4777 454.4510 476.5526 481.0413 529.6085 562.6384 642.0873 704.0951 751.8866 858.8809 880.4251 912.0484 952.4357 1006.0934 1067.4929 1091.0644 1115.9089 1135.8200 1147.3934 1209.0361 1262.7496 1311.7004 1323.3962 1338.2023 1378.5272 1391.1261 1392.2782 1410.0394 1415.2999 1455.2710 1471.2558 1471.4891 1473.3996 1481.8546 1645.4312 2950.9879 2959.5886 2990.2714 2990.6134 3085.9897 3086.3676 3106.6207 3106.9650 3407.0675 3566.8202 3568.4506 3.3440 5.7976 2.3422 1.0299 1.1826 2.4506 3.4301 2.5074 1.4879 4.0744 3.2542 2.8137 1.1892 3.2523 1.8654 8.8315 2.9046 2.3287 2.3490 1.7842 1.8960 2.3845 1.9954 2.3256 2.1075 3.1573 2.3992 2.8948 1.2719 1.2808 1.2795 1.2876 1.3643 1.2500 1.2364 1.7754 2.8783 1.2504 1.0565 1.0504 1.0560 1.1533 4.9976 1.0844 1.0851 1.0362 1.0362 1.0999 1.0998 1.0998 1.0997 1.0737 1.0763 1.0789 0.0129 0.0536 0.0337 0.0319 0.0389 0.0995 0.1798 0.2657 0.1771 0.4958 0.4354 0.3836 0.1965 0.6066 0.4531 2.5796 0.9675 1.0121 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