Gaussian 09 GINC-KIMIK2035 CBGUSER 000145666 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.08709999999996 0 1 AuxInfo=1/0/N:11,6,7,8,9,5,10,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1/rA:19OO1NN2C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s7;s1s8s9;s3;s6;s7;s8;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6098.inp" -scrdir="/scratch/" chk=000145666.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 000145666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 5 5 6 6 7 7 8 8 9 9 11 11 11 10 19 4 4 5 11 6 7 8 12 9 13 10 14 10 15 16 17 18 1.361 0.9726 1.2353 1.3738 1.4103 1.4825 1.395 1.3949 1.3949 1.086 1.3948 1.0869 1.3949 1.0867 1.3949 1.0867 1.0965 1.0959 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 5 2 3 3 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 3 3 3 16 16 17 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 19 5 11 11 3 6 7 7 8 12 12 9 13 13 10 14 14 10 15 15 8 9 9 16 17 18 17 18 18 108.9044 121.0388 122.734 116.2272 115.5453 119.9879 120.0196 119.9924 120.0059 122.3256 117.6565 120.0002 121.8347 118.1605 119.9975 119.3176 120.6844 120.0055 119.6812 120.313 119.9995 120.002 119.9984 111.497 111.6546 110.3393 105.9284 109.6573 107.5988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 5 11 4 4 11 11 4 4 4 5 5 5 3 3 7 7 3 3 6 6 5 5 12 12 5 5 13 13 6 6 14 14 7 7 15 15 1 1 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 4 4 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 8 9 2 2 6 7 6 7 16 17 18 16 17 18 8 12 8 12 9 13 9 13 10 14 10 14 10 15 10 15 1 9 1 9 1 8 1 8 -0.0256 -179.9714 179.9964 0.0595 150.0548 -29.8775 -30.0043 150.0634 141.0367 22.7606 -96.8509 -38.9031 -157.1792 83.2093 -179.917 -1.2089 0.0154 178.7234 179.9318 -0.8592 -0.0005 179.2085 -0.0199 179.736 -178.7873 0.9686 -0.0099 179.8123 -179.2477 0.5745 -179.9363 0.0094 0.3112 -179.743 179.9512 0.0054 0.1301 -179.8156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3208 LenP2D= 11589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.05D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00957 0.01086 0.01999 0.02125 0.02153 0.02156 0.02156 0.02157 0.02158 0.02168 0.02190 0.02204 0.03492 0.07228 0.07585 0.12834 0.15184 0.15996 0.16007 0.16069 0.16191 0.16555 0.16701 0.21224 0.22488 0.23473 0.24199 0.25034 0.26932 0.29226 0.30054 0.34120 0.34234 0.34258 0.35201 0.35278 0.35294 0.35580 0.37096 0.42313 0.42899 0.45651 0.46123 0.46450 0.47243 0.49621 0.52791 0.53323 0.63900 0.77966 RFO step: Lambda=-5.01849392D-07. 1 2 3 0.00125762 0.00000119 0.00000000 0.00000095 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.65421 1.86956 2.42286 2.66291 2.70526 2.78122 2.67837 2.69417 2.66782 2.06627 2.65043 2.06245 2.66992 2.07387 2.67712 2.06699 2.08637 2.08390 2.08697 1.93960 2.02976 2.11636 2.13706 2.00239 2.09582 2.10760 2.07976 2.10305 2.10905 2.07108 2.09865 2.08585 2.09869 2.09265 2.08499 2.10555 2.09955 2.10943 2.07420 2.15368 2.03679 2.09272 1.93233 1.86157 1.93541 1.91216 1.91250 1.90913 -0.00192 3.14056 -3.14148 -0.00015 3.11093 -0.03062 -0.03041 3.11123 2.10506 0.02589 -2.05133 -1.03681 -3.11597 1.08999 3.14108 -0.00161 -0.00056 3.13993 3.14141 -0.00027 -0.00014 3.14137 0.00081 -3.14134 -3.13970 0.00133 0.00058 3.14086 -3.14092 -0.00065 -3.14105 -0.00037 0.00111 -3.14139 3.14042 -0.00033 0.00011 -3.14063 -0.00001 -0.00004 0.00044 -0.00027 -0.00006 0.00006 0.00000 -0.00010 -0.00006 -0.00005 -0.00005 -0.00002 -0.00009 -0.00004 -0.00007 -0.00002 -0.00005 -0.00003 0.00000 -0.00002 -0.00005 0.00004 0.00001 0.00007 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00029 -0.00034 0.00025 0.00017 0.00011 -0.00012 -0.00016 -0.00005 0.00004 -0.00006 0.00003 -0.00001 -0.00008 -0.00002 -0.00002 -0.00006 -0.00004 0.00002 0.00012 -0.00006 -0.00006 0.00017 -0.00032 0.00028 0.00004 -0.00003 -0.00013 0.00015 -0.00006 0.00005 0.00001 0.00003 0.00021 -0.00024 0.00005 -0.00016 0.00011 -0.00006 0.00008 -0.00003 -0.00009 -0.00036 -0.00005 0.00024 0.00012 0.00014 0.00020 0.00023 -0.00055 -0.00095 0.00039 0.00065 0.00079 0.00105 -0.00091 -0.00093 -0.00086 -0.00133 -0.00135 -0.00127 0.00024 0.00016 -0.00002 -0.00009 -0.00018 -0.00026 0.00007 0.00000 0.00001 -0.00010 0.00008 -0.00003 -0.00012 -0.00019 -0.00004 -0.00011 -0.00002 -0.00005 0.00009 0.00006 0.00008 0.00010 0.00014 0.00017 -0.00005 -0.00007 0.00045 -0.00071 -0.00010 0.00025 0.00006 -0.00023 -0.00010 -0.00012 -0.00004 0.00001 -0.00005 -0.00006 -0.00014 -0.00002 -0.00013 -0.00001 -0.00002 -0.00005 -0.00042 0.00032 0.00011 0.00017 0.00022 -0.00035 0.00014 -0.00009 0.00006 0.00002 -0.00010 0.00005 0.00005 -0.00004 0.00013 -0.00009 0.00003 0.00001 -0.00004 -0.00014 0.00008 0.00006 0.00010 0.00018 -0.00016 0.00000 -0.00002 -0.00009 0.00041 0.00036 0.00010 -0.00012 0.00102 0.00043 0.00124 0.00065 -0.00126 -0.00143 -0.00134 -0.00150 -0.00166 -0.00157 -0.00025 -0.00042 0.00033 0.00016 0.00025 0.00032 -0.00034 -0.00026 -0.00016 -0.00005 0.00001 0.00012 0.00017 0.00010 0.00010 0.00002 -0.00007 -0.00001 -0.00018 -0.00012 0.00005 0.00000 0.00013 0.00008 -0.00018 -0.00006 0.00073 -0.00105 0.00015 0.00042 0.00017 -0.00036 -0.00027 -0.00017 0.00001 -0.00006 -0.00002 -0.00007 -0.00022 -0.00004 -0.00015 -0.00007 -0.00005 -0.00003 -0.00030 0.00026 0.00005 0.00034 -0.00010 -0.00007 0.00018 -0.00011 -0.00006 0.00017 -0.00016 0.00010 0.00006 -0.00001 0.00034 -0.00033 0.00008 -0.00014 0.00007 -0.00020 0.00016 0.00003 0.00001 -0.00017 -0.00021 0.00024 0.00009 0.00004 0.00061 0.00059 -0.00046 -0.00107 0.00141 0.00108 0.00203 0.00170 -0.00217 -0.00236 -0.00219 -0.00282 -0.00301 -0.00284 -0.00001 -0.00026 0.00031 0.00007 0.00007 0.00007 -0.00026 -0.00027 -0.00015 -0.00015 0.00009 0.00009 0.00005 -0.00009 0.00006 -0.00009 -0.00008 -0.00006 -0.00009 -0.00007 0.00013 0.00011 0.00027 0.00025 2.65403 1.86950 2.42359 2.66186 2.70542 2.78164 2.67855 2.69381 2.66756 2.06610 2.65044 2.06239 2.66989 2.07381 2.67690 2.06695 2.08622 2.08383 2.08691 1.93958 2.02946 2.11661 2.13711 2.00274 2.09572 2.10753 2.07994 2.10294 2.10899 2.07126 2.09848 2.08596 2.09874 2.09263 2.08533 2.10522 2.09963 2.10928 2.07427 2.15348 2.03696 2.09275 1.93234 1.86140 1.93520 1.91240 1.91260 1.90917 -0.00130 3.14115 3.14125 -0.00121 3.11234 -0.02954 -0.02837 3.11294 2.10288 0.02353 -2.05352 -1.03963 -3.11899 1.08715 3.14107 -0.00187 -0.00024 3.14000 3.14147 -0.00021 -0.00040 3.14110 0.00066 -3.14149 -3.13962 0.00142 0.00064 3.14077 -3.14087 -0.00074 -3.14114 -0.00043 0.00102 -3.14146 3.14055 -0.00022 0.00039 -3.14038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000437 0.000063 0.006296 0.001258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.591507e-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 1 1 2 3 3 3 5 5 6 6 7 7 8 8 9 9 11 11 11 10 19 4 4 5 11 6 7 8 12 9 13 10 14 10 15 16 17 18 1.4045 0.9893 1.2821 1.4091 1.4316 1.4718 1.4173 1.4257 1.4118 1.0934 1.4025 1.0914 1.4129 1.0974 1.4167 1.0938 1.1041 1.1028 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 10 4 4 5 2 3 3 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 3 3 3 16 16 17 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 19 5 11 11 3 6 7 7 8 12 12 9 13 13 10 14 14 10 15 15 8 9 9 16 17 18 17 18 18 111.1311 116.2969 121.2585 122.4446 114.7287 120.0817 120.7568 119.1615 120.4957 120.8399 118.6643 120.2435 119.5106 120.2458 119.8998 119.4609 120.6393 120.2956 120.8612 118.8431 123.3967 116.6995 119.9038 110.7142 106.6603 110.8907 109.5586 109.5783 109.3849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 5 11 4 4 11 11 4 4 4 5 5 5 3 3 7 7 3 3 6 6 5 5 12 12 5 5 13 13 6 6 14 14 7 7 15 1 1 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 4 4 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 8 9 2 2 6 7 6 7 16 17 18 16 17 18 8 12 8 12 9 13 9 13 10 14 10 14 10 15 10 15 1 9 1 9 1 8 1 -0.1098 179.9407 180.0064 -0.0084 178.243 -1.7543 -1.7421 178.2606 120.611 1.4835 -117.5325 -59.4047 -178.5322 62.4518 179.9708 -0.0924 -0.0319 179.9049 179.9893 -0.0157 -0.008 179.987 0.0465 -179.9857 -179.8917 0.0761 0.0333 179.9578 -179.9616 -0.0371 -179.969 -0.021 0.0635 -179.9885 179.9326 -0.0188 0.0066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.08709999999996 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6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13224 0.85949 0.94767 0.88162 1.03478 1.14484 1.30520 0.25708 0.33070 0.51098 1.13262 0.85899 0.98333 0.91329 0.95928 1.33494 1.04345 0.19119 0.45441 0.38113 1.15933 0.83074 0.84189 0.72001 0.97386 0.95154 1.11763 0.08851 0.10281 0.38609 1.16034 0.82970 0.95183 0.84094 0.90575 1.01496 0.81653 0.00325 0.21246 0.22380 1.17428 0.81412 0.76390 0.27067 0.81395 0.95658 0.85203 -0.10194 -0.19191 0.17348 1.17431 0.81408 0.75174 0.51382 0.92681 0.93361 0.78594 0.03627 0.13697 0.23938 1.17434 0.81407 0.75426 0.52665 0.93347 0.93131 0.77162 0.10437 0.11667 0.22384 1.17427 0.81411 0.74378 0.53839 0.92995 0.91109 0.81986 0.14632 0.08779 0.26811 1.17431 0.81412 0.74953 0.53300 0.92494 0.92858 0.79505 0.04685 0.14301 0.23971 1.17438 0.81403 0.78009 0.26260 0.78020 0.96705 0.82108 -0.01008 -0.08700 0.17619 1.17418 0.81440 0.73152 0.71173 0.96818 0.80259 0.94208 0.22522 0.12589 0.20324 0.51938 0.23282 0.51373 0.21329 0.51841 0.25679 0.51405 0.22615 0.51082 0.23940 0.50561 0.21216 0.51268 0.24224 0.49353 0.15070 3.2541 4.2383 0.7092 5.3903 -73.1557 -56.6560 -65.4241 -0.5894 -4.8323 -2.4541 -8.0771 8.4226 -0.3455 -0.5894 -4.8323 -2.4541 78.9764 -5.9633 -2.3079 8.9627 54.0404 0.9687 -5.8070 -2.0926 1.3790 -2.8119 -2210.3015 -423.4369 -100.5740 80.8225 -59.4565 1.4552 -13.4027 9.7091 5.2061 -391.1707 -355.0261 -93.8992 -14.8415 -2.7401 3.2589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,6,7,8,9,5,10,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1/rA:19OO1NN2C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s7;s1s8s9;s3;s6;s7;s8;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.665036 0.000000 5.669633 2.267401 0.000000 6.407899 1.282122 1.409149 0.000000 4.238172 3.556317 1.431563 2.412982 0.000000 3.754127 4.733869 2.468243 3.721510 1.417335 0.000000 3.697528 4.066758 2.483838 2.785462 1.425692 2.451670 0.000000 2.480627 5.990130 3.762714 4.868662 2.456159 1.411751 2.828608 0.000000 2.401618 5.469222 3.763828 4.187908 2.452354 2.822872 1.402547 2.449256 0.000000 1.404548 6.297082 4.266849 5.055884 2.835303 2.444948 2.445152 1.412859 1.416670 0.000000 6.588541 2.710800 1.471758 2.510795 2.544818 2.931836 3.845712 4.343430 4.997001 5.202682 0.000000 4.636153 4.898269 2.712054 4.106380 2.189370 1.093423 3.451321 2.160906 3.916135 3.426839 2.578165 0.000000 4.568634 3.650019 2.709940 2.421549 2.180981 3.439254 1.091400 3.920002 2.168040 3.435743 4.178773 4.354928 0.000000 2.754745 6.901651 4.639222 5.844355 3.445505 2.172887 3.926030 1.097447 3.448598 2.186542 4.968805 2.476002 5.017413 0.000000 2.592446 6.108163 4.656804 4.838452 3.450072 3.916518 2.176563 3.432283 1.093805 2.167583 5.975566 5.009659 2.513379 4.342766 0.000000 6.571845 3.480245 2.129437 3.241989 2.859087 2.920330 4.192629 4.257246 5.204598 5.236282 1.104060 2.390507 4.648780 4.751515 6.216804 0.000000 7.586121 2.171365 2.076716 2.523642 3.414704 4.003011 4.558983 5.412508 5.826503 6.186913 1.102753 3.677248 4.662508 6.068440 6.732946 1.802826 0.000000 6.609979 3.449841 2.131875 3.226121 2.882154 2.940017 4.224934 4.285027 5.241920 5.271872 1.104376 2.391368 4.679497 4.774907 6.256877 1.804371 1.801152 0.000000 0.989330 8.245532 6.133406 7.022846 4.719562 3.951698 4.427538 2.551839 3.246275 1.988318 6.876287 4.660811 5.380827 2.404837 3.565726 6.769088 7.926340 6.804289 0.000000 3.1874552 0.5744996 0.4883421 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3198 LenP2D= 11514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.29D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.522571959711 -530.374999380273 0.147572579438 -530.583818450419 -0.208819070146 -530.516573725790 0.067244724629 -530.730142673554 -0.213568947764 -530.743146101645 -0.013003428091 -530.744584610677 -0.001438509032 -530.744767584357 -0.000182973680 -530.744790391596 -0.000022807239 -530.744791150142 -0.000000758546 -530.744880053408 -0.000088903266 -530.744880069725 -0.000000016317 -530.744880098966 -0.000000029241 -530.744880167317 -0.000000068352 -530.744880192362 -0.000000025045 -530.744880192788 -0.000000000426 -530.744880192839 -0.000000000051 -530.744880192843 -0.000000000004 -530.744880193 18 5.290240322925e+02 -2.398242437634e+03 7.593865703747e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28025794e+00 1.66745772e+00 2.79003355e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.025530980 -0.017976635 0.003047387 -0.058699242 0.010029335 0.003663352 -0.005573509 0.033505904 0.015511683 0.052143229 -0.027389823 -0.008232332 -0.010452462 -0.008736759 -0.003367881 0.005786622 0.013092573 -0.003741164 0.006858142 -0.016036037 0.002482478 -0.006578317 0.008481917 -0.000599602 0.000343137 -0.012674108 0.002002229 -0.011105140 0.003557938 -0.001000483 -0.009329848 0.001334116 0.001734187 -0.004639088 0.003105825 -0.000596735 -0.005839826 -0.000913519 -0.000014561 0.004626024 0.006166103 -0.001433606 0.004266453 -0.003228979 0.000745087 0.006973415 -0.001332870 0.000099979 -0.005245530 -0.007404367 -0.003387267 -0.000882249 0.005328971 -0.004162557 0.011817208 0.011090413 -0.002750194 0.058699242 0.014097709 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -530.757854115949 -530.757874760458 -0.000020644509 -530.757873528369 0.000001232089 -530.757874958040 -0.000001429671 -530.757875241201 -0.000000283161 -530.757875275407 -0.000000034206 -530.757875276490 -0.000000001083 -530.757875276810 -0.000000000320 -530.757875276830 -0.000000000020 -530.757875276831 -0.000000000001 -530.757875277 10 5.283492760695e+02 -2.380500158417e+03 7.510039408726e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 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 -18.804878 -18.782838 -14.110242 -14.080482 -9.980864 -9.964296 -9.941871 -9.928552 -9.926278 -9.919688 -9.918142 -1.043718 -0.982510 -0.892355 -0.787917 -0.705590 -0.695488 -0.684007 -0.605631 -0.572700 -0.535561 -0.509306 -0.479090 -0.456054 -0.438237 -0.425270 -0.416089 -0.395717 -0.380204 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15.954666 2.460071 2.583792 2.146711 1.620041 1.633259 1.788624 1.825753 1.835383 1.620527 1.783739 1.338452 1.717080 1.890364 1.198613 1.742872 1.292582 1.212679 1.533297 1.350056 1.447541 1.460640 1.779994 2.077110 1.552979 1.850270 1.847708 1.167974 1.867653 2.531471 2.369571 1.391244 1.820402 1.477809 1.732961 1.440861 1.315654 1.835293 2.412788 1.536362 1.820217 1.337039 1.158679 1.906586 1.709674 1.530007 2.157308 1.465019 1.194013 1.618684 1.941649 1.303245 1.446143 1.251155 1.343128 2.430874 1.469615 1.878629 1.976226 1.744036 1.558707 1.723066 1.472895 2.034386 2.195917 2.515110 1.929461 2.257039 1.499468 2.460811 1.953929 2.206550 2.247038 2.487781 3.159398 2.694806 2.261447 1.898794 2.525674 2.591473 2.577642 2.458186 2.355083 2.408845 3.097010 2.987110 2.784245 2.825305 2.639706 2.678463 2.658690 2.977476 3.044358 2.538424 2.547269 2.687461 2.617373 3.464892 2.732785 2.890185 2.750747 3.247704 3.760794 4.972345 5.053325 57.410513 57.407856 57.394526 57.407418 57.392484 57.397319 57.382208 80.079669 80.067731 105.846241 105.845474 5.283492760695D+02 PT796.100S 2017-07-21T14:38:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.404583 -0.252631 -0.172419 0.040439 0.474846 -0.312941 -0.350597 -0.433678 -0.349087 0.321449 -0.699033 0.247801 0.272983 0.224793 0.259801 0.249778 0.282232 0.245073 0.355774 0.00000 -9.96430 -9.94187 -9.92855 -9.92628 -9.91969 -9.91814 -1.04372 -0.98251 -0.89235 -0.78792 -0.70559 -0.69549 -0.68401 -0.60563 -0.57270 -0.53556 -0.50931 -0.47909 -0.45605 -0.43824 -0.42527 -0.41609 -0.39572 -0.38020 -0.37292 -0.36881 -0.36006 -0.33977 -0.32720 -0.32001 -0.30889 -0.25839 -0.24381 -0.19406 -0.19184 -0.10355 -0.05436 -0.02459 0.02088 0.06288 0.08027 0.09260 0.09442 0.10164 0.13049 0.13922 0.14157 0.16119 0.16441 0.18452 0.19123 0.20592 0.21613 0.21899 0.23961 0.26747 0.26788 0.28843 0.29714 0.31711 0.32795 0.33988 0.34458 0.35555 0.36064 0.37535 0.38387 0.40150 0.40435 0.41588 0.41890 0.43294 0.46975 0.47267 0.48664 0.51548 0.52625 0.53541 0.57315 0.60694 0.62779 0.62907 0.64058 0.67439 0.69038 0.69356 0.70569 0.73523 0.76349 0.84316 0.87822 0.89363 0.92644 0.93296 0.96123 0.97052 1.02259 1.03361 1.05315 1.08768 1.10183 1.12277 1.17708 1.21955 1.26519 1.30689 1.43288 1.48705 1.65127 1.71776 22.24570 22.51945 22.53199 22.55737 22.60855 22.68422 22.75526 31.32177 31.49296 41.49553 41.50747 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 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 -18.80488 -18.78284 -14.11024 -14.08048 -9.98086 -9.96430 -9.94187 -9.92855 -9.92628 -9.91969 -9.91814 -1.04372 -0.98251 -0.89235 -0.78792 -0.70559 -0.69549 -0.68401 -0.60563 -0.57270 -0.53556 -0.50931 -0.47909 -0.45605 -0.43824 -0.42527 -0.41609 -0.39572 -0.38020 -0.37292 -0.36881 -0.36006 -0.33977 -0.32720 -0.32001 -0.30889 -0.25839 -0.24381 -0.19406 -0.19184 -0.10355 -0.05436 -0.02459 0.02088 0.06288 0.08027 0.09260 0.09442 0.10164 0.13049 0.13922 0.14157 0.16119 0.16441 0.18452 0.19123 0.20592 0.21613 0.21899 0.23961 0.26747 0.26788 0.28843 0.29714 0.31711 0.32795 0.33988 0.34458 0.35555 0.36064 0.37535 0.38387 0.40150 0.40435 0.41588 0.41890 0.43294 0.46975 0.47267 0.48664 0.51548 0.52625 0.53541 0.57315 0.60694 0.62779 0.62907 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0.12645 -0.08221 -0.31227 0.02857 0.36754 0.02487 0.15501 0.01269 -0.01338 -0.29680 0.26322 0.00834 0.29460 -0.02868 0.30734 0.00959 -0.04965 0.09133 -0.12502 0.02784 0.18079 0.04993 0.01457 0.74275 0.03380 -0.52231 0.16977 -1.65254 0.27093 0.43545 0.18759 -0.30132 -0.47497 0.28348 1.00944 -0.10419 0.03358 0.16203 -0.05413 -0.13906 -0.16630 0.32122 0.06981 0.29121 0.11741 -0.08921 0.00954 0.35703 -0.00824 0.05189 0.00286 0.02465 0.02934 -0.05056 -0.00944 -0.00819 -0.01058 -0.00240 -0.00528 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13231 0.85944 0.94917 0.89893 1.00178 1.13881 1.31298 0.25732 0.34844 0.52749 1.13272 0.85892 0.98733 0.93017 0.92901 1.36144 1.00984 0.20473 0.48152 0.38057 1.15938 0.83074 0.84215 0.73721 0.96613 0.93015 1.12145 0.10900 0.04527 0.41357 1.16050 0.82959 0.96020 0.86517 0.90242 0.99521 0.78595 0.00797 0.20258 0.24203 1.17435 0.81416 0.76299 0.31108 0.80086 0.94863 0.83559 -0.09274 -0.17550 0.20540 1.17434 0.81413 0.75044 0.52925 0.91415 0.92714 0.78455 0.03685 0.11761 0.25984 1.17436 0.81411 0.75273 0.54247 0.92898 0.92850 0.76330 0.07281 0.11902 0.22842 1.17432 0.81415 0.74326 0.54417 0.91715 0.90945 0.80924 0.12046 0.07866 0.27327 1.17435 0.81412 0.75030 0.55046 0.91884 0.92865 0.77894 0.04480 0.12443 0.24422 1.17446 0.81406 0.77656 0.31398 0.75949 0.95864 0.80928 -0.01146 -0.07879 0.19705 1.17418 0.81442 0.73155 0.71981 0.95612 0.80098 0.95370 0.21228 0.11681 0.19913 0.51643 0.23977 0.51021 0.20500 0.51297 0.26433 0.51038 0.23273 0.50809 0.24746 0.49938 0.22066 0.50803 0.24753 0.48440 0.15973 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.426666 -0.276241 -0.155052 0.048391 0.415172 -0.308312 -0.324703 -0.384125 -0.329109 0.286713 -0.678981 0.243800 0.284790 0.222705 0.256891 0.244454 0.279958 0.244443 0.355871 0.00000 1.22757630e+00 1.74651932e+00 -1.49351822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1202 4.4392 -0.3796 5.4393 -70.6587 -57.1374 -66.6377 -1.2795 0.3443 -0.0564 -5.8475 7.6739 -1.8264 -1.2795 0.3443 -0.0564 83.5358 -3.5884 -17.6881 7.8978 59.8884 -16.5996 -6.7903 -2.2317 -6.1259 -5.3990 -2181.9591 -456.2803 -88.2147 82.9259 76.7405 3.8538 5.5197 71.4572 8.2433 -419.0375 -372.8978 -101.1521 1.9657 23.8438 5.6784 0 -530.7578753 5.802E-9 1.124E-4 -4.3474584,5.7053473,-1.3578889,-0.95131,0.2559771,-0.0419383 C01 [X(C7H8N2O2)] 1.2275763 1.7465193 -0.1493518 @ 0.000017958 0.000043023 -0.000023869 -0.000434024 0.000023804 0.000055679 -0.000061894 -0.000281811 0.000046079 0.000580369 0.000205788 -0.000073784 0.000042181 -0.000093051 -0.000032980 0.000035385 0.000045526 0.000032890 -0.000041454 0.000028758 0.000006189 0.000011268 -0.000005596 -0.000010895 -0.000017411 0.000070845 -0.000015551 -0.000095886 -0.000009856 0.000008157 -0.000013052 0.000060314 0.000076433 0.000013812 -0.000047648 -0.000007765 0.000007253 0.000016582 -0.000003737 -0.000005453 -0.000043642 0.000005180 0.000003867 0.000020445 -0.000003451 -0.000010149 -0.000025267 -0.000042084 0.000019402 0.000020142 -0.000026415 -0.000020600 0.000001213 0.000004895 -0.000031572 -0.000029568 0.000005029 144.08709999999996 AuxInfo=1/0/N:11,6,7,8,9,5,10,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1/rA:19OO1NN2C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s7;s1s8s9;s3;s6;s7;s8;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000145666 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:11,6,7,8,9,5,10,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1/rA:19OO1NN2C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s7;s1s8s9;s3;s6;s7;s8;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14469.inp" -scrdir="/scratch/" chk=000145666-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 000145666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000581 0.000112 0.060620 0.018677 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.867238e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 570.3890732537 126 296 126 40 40 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,6,7,8,9,5,10,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1/rA:19OO1NN2C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s7;s1s8s9;s3;s6;s7;s8;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.665036 0.000000 5.669632 2.267401 0.000000 6.407899 1.282121 1.409149 0.000000 4.238171 3.556317 1.431563 2.412983 0.000000 3.754128 4.733868 2.468243 3.721510 1.417335 0.000000 3.697528 4.066758 2.483838 2.785463 1.425692 2.451670 0.000000 2.480627 5.990129 3.762714 4.868663 2.456159 1.411752 2.828608 0.000000 2.401618 5.469222 3.763827 4.187908 2.452353 2.822872 1.402547 2.449256 0.000000 1.404548 6.297081 4.266849 5.055884 2.835302 2.444949 2.445152 1.412859 1.416670 0.000000 6.588541 2.710800 1.471759 2.510796 2.544819 2.931836 3.845713 4.343431 4.997001 5.202682 0.000000 4.636153 4.898269 2.712053 4.106379 2.189370 1.093422 3.451321 2.160906 3.916134 3.426839 2.578165 0.000000 4.568633 3.650019 2.709939 2.421549 2.180980 3.439254 1.091400 3.920002 2.168039 3.435742 4.178773 4.354927 0.000000 2.754745 6.901650 4.639222 5.844355 3.445504 2.172887 3.926030 1.097446 3.448598 2.186542 4.968806 2.476002 5.017413 0.000000 2.592446 6.108163 4.656804 4.838453 3.450072 3.916519 2.176563 3.432284 1.093805 2.167583 5.975566 5.009659 2.513379 4.342766 0.000000 6.571845 3.480245 2.129438 3.241989 2.859088 2.920330 4.192630 4.257247 5.204598 5.236282 1.104060 2.390507 4.648780 4.751515 6.216805 0.000000 7.586121 2.171365 2.076716 2.523642 3.414704 4.003011 4.558983 5.412508 5.826503 6.186913 1.102752 3.677248 4.662508 6.068440 6.732947 1.802826 0.000000 6.609980 3.449840 2.131876 3.226121 2.882155 2.940017 4.224934 4.285028 5.241920 5.271872 1.104377 2.391369 4.679498 4.774907 6.256878 1.804372 1.801152 0.000000 0.989330 8.245531 6.133407 7.022847 4.719562 3.951698 4.427538 2.551839 3.246276 1.988319 6.876288 4.660811 5.380827 2.404837 3.565727 6.769088 7.926340 6.804289 0.000000 C7H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,6,7,8,9,5,10,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1/rA:19OO1NN2C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s7;s1s8s9;s3;s6;s7;s8;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 3.1874549 0.5744997 0.4883421 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= 3403 NPrTT= 17646 LenC2= 3198 LenP2D= 11514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.29D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.529299643202 -530.266593572335 0.262706070867 -530.496277598700 -0.229684026365 -530.423354785017 0.072922813682 -530.742928187606 -0.319573402588 -530.751618964994 -0.008690777389 -530.757274571696 -0.005655606701 -530.757750483984 -0.000475912288 -530.757785009935 -0.000034525952 -530.757795531475 -0.000010521539 -530.757797257571 -0.000001726096 -530.757856447757 -0.000059190185 -530.757856482371 -0.000000034614 -530.757856489417 -0.000000007046 -530.757856523411 -0.000000033994 -530.757856550423 -0.000000027012 -530.757856551620 -0.000000001197 -530.757856551661 -0.000000000041 -530.757856551676 -0.000000000015 -530.757856551667 0.000000000010 -530.757856552 20 5.283493915308e+02 -2.380500461924e+03 7.510041405878e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33058284. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.73D-15 1.67D-09 XBig12= 7.65D+02 2.37D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 4.09D+02 5.09D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 1.51D+00 1.67D-01. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 8.61D-04 3.60D-03. 45 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 1.52D-07 5.87D-05. 8 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 1.10D-11 4.13D-07. 2 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 9.22D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 283 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.967 9.864 100.986 0.083 -0.241 43.346 416.304 59.468 221.732 0.816 -0.542 64.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT534.100S 2017-07-21T14:40:50.000+02:00 -18.80488 -18.78283 -14.11024 -14.08048 -9.98086 -9.96429 -9.94187 -9.92855 -9.92627 -9.91968 -9.91814 -1.04372 -0.98251 -0.89235 -0.78791 -0.70559 -0.69549 -0.68401 -0.60563 -0.57270 -0.53556 -0.50930 -0.47909 -0.45605 -0.43823 -0.42527 -0.41609 -0.39572 -0.38020 -0.37292 -0.36881 -0.36006 -0.33976 -0.32719 -0.32000 -0.30889 -0.25839 -0.24381 -0.19405 -0.19184 -0.10355 -0.05435 -0.02459 0.02088 0.06289 0.08027 0.09260 0.09443 0.10165 0.13050 0.13923 0.14157 0.16120 0.16442 0.18452 0.19124 0.20593 0.21614 0.21901 0.23963 0.26750 0.26788 0.28846 0.29717 0.31714 0.32795 0.33990 0.34459 0.35556 0.36066 0.37539 0.38390 0.40153 0.40435 0.41590 0.41890 0.43295 0.46976 0.47272 0.48665 0.51547 0.52625 0.53542 0.57315 0.60694 0.62780 0.62906 0.64059 0.67440 0.69037 0.69357 0.70569 0.73522 0.76348 0.84316 0.87822 0.89362 0.92643 0.93297 0.96124 0.97053 1.02260 1.03359 1.05316 1.08768 1.10187 1.12278 1.17708 1.21955 1.26519 1.30692 1.43288 1.48704 1.65126 1.71778 22.24570 22.51946 22.53199 22.55737 22.60855 22.68422 22.75527 31.32177 31.49297 41.49553 41.50747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.426687 -0.276248 -0.155104 0.048385 0.415305 -0.308232 -0.324798 -0.384245 -0.329045 0.286774 -0.678936 0.243750 0.284805 0.222724 0.256876 0.244440 0.279941 0.244425 0.355868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.070819 -0.276248 -0.155104 0.048385 0.415305 -0.064482 -0.039992 -0.161521 -0.072169 0.286774 0.089870 0.00000 1.20552337e+00 1.76809259e+00 1.65768899e-02 1.73967490e+02 9.86415801e+00 1.00986012e+02 8.25613894e-02 -2.40500242e-01 4.33458876e+01 -8.9187 0.0006 0.0009 0.0010 4.8292 7.4594 25.0446 89.2089 174.0875 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 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 24.7409 89.2010 174.0858 182.6075 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