Gaussian 09 GINC-KIMIK2031 CBGUSER 000278147 EM64L-G09RevD.01 25-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 140.1017 0 1 AuxInfo=1/0/N:9,10,8,11,5,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:19NN2N2NC3C3C3C3CC3C3HHHHHHHH/rB:s1;;;;s1s3s5;s2s4s5;s5;s1;s8;s3s10;s8;s9;s9;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23255.inp" -scrdir="/scratch/" chk=000278147.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 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 R20 1 1 1 2 3 3 4 4 4 5 5 5 8 8 9 9 9 10 10 11 2 6 9 7 6 11 7 18 19 6 7 8 10 12 13 14 15 11 16 17 1.3813 1.3844 1.4675 1.3764 1.3822 1.3397 1.38 0.9982 1.0027 1.4496 1.4491 1.4018 1.384 1.0885 1.1072 1.1061 1.1061 1.4299 1.0855 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 6 7 7 18 6 6 7 1 1 3 2 2 4 5 5 10 1 1 1 13 13 14 8 8 11 3 3 10 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 6 9 9 7 11 18 19 19 7 8 8 3 5 5 4 5 5 10 12 12 13 14 15 14 15 15 11 16 16 10 17 17 111.5953 120.2222 128.1825 106.8683 114.8243 120.3878 120.2304 119.3811 104.3982 118.0209 137.5809 128.7356 106.9472 124.3172 122.6676 110.1911 127.1413 117.9999 120.4942 121.5059 109.7853 110.6452 110.6509 108.8915 108.8888 107.9257 120.2284 120.9637 118.8079 124.6094 115.8674 119.5233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 2 2 9 9 2 2 2 6 6 6 1 1 11 11 6 6 18 18 19 19 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 8 8 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 2 2 6 6 6 6 9 9 9 9 9 9 7 7 6 6 11 11 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 7 7 3 5 3 5 13 14 15 13 14 15 4 5 1 5 10 17 2 5 2 5 1 3 1 3 2 4 2 4 10 12 10 12 11 16 11 16 3 17 3 17 -0.0215 -179.9686 -179.996 0.0201 -0.0541 179.962 -179.8801 -59.6654 59.9049 0.1825 120.3971 -120.0325 -179.9597 0.0141 -179.9802 0.0012 0.0023 -179.9991 -179.8308 0.2001 -0.1472 179.8836 -0.0105 -179.9953 179.9786 -0.0063 -0.0023 179.9701 -179.9879 -0.0156 0.0075 -179.9948 179.9918 -0.0105 -0.0044 179.9972 179.9979 -0.0005 -0.0008 -179.9993 179.9977 -0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 114 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= 3267 LenP2D= 11861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.34D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00798 0.01300 0.01572 0.01708 0.01744 0.01763 0.01800 0.01900 0.01956 0.01956 0.01980 0.02035 0.02186 0.02230 0.07377 0.07685 0.14392 0.16000 0.16000 0.16000 0.16000 0.16000 0.16030 0.16272 0.20914 0.23038 0.23465 0.24966 0.25000 0.25134 0.29491 0.32406 0.33005 0.33015 0.33083 0.33894 0.35103 0.35413 0.35636 0.37512 0.38144 0.41431 0.45103 0.46358 0.46644 0.47489 0.48625 0.48888 0.50396 0.51843 0.55158 RFO step: Lambda=-5.07000618D-05 EMin= 7.98387950D-03 1 2 3 0.00172669 0.00000352 0.00000000 0.00000215 0.00000061 0.00000061 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 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 2.66656 2.60380 2.75367 2.58020 2.57475 2.56764 2.61814 1.91711 1.92097 2.72896 2.73399 2.67639 2.66622 2.07301 2.08067 2.08600 2.08606 2.70509 2.06787 2.07157 1.94515 2.10022 2.23782 1.84712 1.99689 2.11268 2.08366 2.08684 1.82597 2.05156 2.40565 2.21246 1.86858 2.20214 2.11445 1.93796 2.23078 2.04915 2.12725 2.10679 1.87797 1.92919 1.92942 1.91402 1.91389 1.89931 2.09338 2.11440 2.07540 2.17324 2.01994 2.09000 -0.00039 -3.14125 -3.14145 0.00038 -0.00067 3.14116 -3.13990 -1.05033 1.05373 0.00256 2.09214 -2.08700 -3.14102 0.00025 -3.14131 0.00001 0.00003 3.14158 -3.13899 0.00297 -0.00126 3.14071 -0.00020 -3.14156 3.14130 -0.00006 -0.00003 3.14121 -3.14151 -0.00026 0.00008 -3.14146 3.14154 0.00000 -0.00004 -3.14159 3.14150 -0.00005 -0.00001 -3.14157 3.14153 -0.00002 0.00168 0.00062 -0.00052 -0.00027 0.00056 0.00083 -0.00036 -0.00099 -0.00061 -0.00037 0.00048 -0.00126 -0.00014 -0.00049 0.00024 0.00010 0.00010 -0.00143 -0.00029 -0.00001 0.00055 -0.00064 0.00009 -0.00130 -0.00002 0.00010 -0.00019 0.00009 -0.00008 -0.00013 0.00021 0.00038 -0.00025 -0.00013 -0.00069 0.00107 -0.00038 0.00039 0.00002 -0.00041 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00038 -0.00043 0.00006 -0.00050 0.00004 0.00045 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00130 -0.00001 0.00020 -0.00004 -0.00061 0.00054 0.00020 0.00006 0.00007 0.00021 -0.00021 -0.00016 0.00044 0.00002 0.00006 -0.00007 -0.00007 -0.00032 0.00002 -0.00008 -0.00079 0.00042 0.00037 0.00023 -0.00021 0.00043 -0.00045 0.00002 -0.00004 -0.00005 0.00009 -0.00092 0.00053 0.00039 -0.00019 0.00007 0.00012 -0.00026 0.00056 -0.00030 -0.00005 0.00016 0.00015 -0.00008 -0.00008 -0.00010 0.00024 -0.00029 0.00006 -0.00010 -0.00016 0.00026 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00006 0.00002 -0.00002 -0.00006 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00540 0.00136 -0.00163 -0.00085 0.00053 0.00246 -0.00053 -0.00180 -0.00102 -0.00117 0.00087 -0.00292 0.00043 -0.00131 0.00069 0.00022 0.00022 -0.00386 -0.00066 -0.00015 0.00231 -0.00269 0.00037 -0.00515 0.00046 0.00110 -0.00177 0.00067 -0.00075 -0.00082 0.00156 0.00052 -0.00078 0.00026 -0.00318 0.00436 -0.00119 0.00079 0.00154 -0.00233 -0.00063 0.00018 0.00018 -0.00002 -0.00002 0.00029 0.00151 -0.00250 0.00099 -0.00221 -0.00043 0.00264 0.00051 0.00025 -0.00018 -0.00047 0.00010 -0.00018 -0.00015 -0.00045 0.00015 -0.00046 -0.00077 -0.00016 -0.00039 -0.00035 -0.00030 0.00004 -0.00003 0.00002 -0.00008 -0.00013 0.00041 0.00037 0.00023 -0.00005 0.00026 -0.00002 0.00008 0.00012 0.00005 0.00009 0.00000 -0.00001 0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00670 0.00134 -0.00143 -0.00089 -0.00008 0.00300 -0.00033 -0.00174 -0.00095 -0.00096 0.00067 -0.00307 0.00087 -0.00129 0.00075 0.00016 0.00015 -0.00417 -0.00064 -0.00023 0.00152 -0.00226 0.00074 -0.00492 0.00026 0.00153 -0.00222 0.00069 -0.00079 -0.00087 0.00166 -0.00040 -0.00025 0.00065 -0.00337 0.00444 -0.00107 0.00053 0.00210 -0.00263 -0.00068 0.00033 0.00033 -0.00010 -0.00010 0.00020 0.00175 -0.00280 0.00104 -0.00232 -0.00059 0.00290 0.00049 0.00022 -0.00017 -0.00044 0.00012 -0.00016 -0.00017 -0.00051 0.00017 -0.00048 -0.00082 -0.00014 -0.00037 -0.00033 -0.00029 0.00004 -0.00003 0.00002 -0.00010 -0.00014 0.00045 0.00040 0.00022 -0.00005 0.00025 -0.00002 0.00007 0.00012 0.00004 0.00008 0.00000 -0.00001 0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00002 2.67326 2.60514 2.75224 2.57931 2.57468 2.57064 2.61781 1.91537 1.92003 2.72800 2.73466 2.67331 2.66708 2.07172 2.08142 2.08616 2.08621 2.70091 2.06723 2.07134 1.94667 2.09795 2.23856 1.84220 1.99715 2.11421 2.08144 2.08753 1.82519 2.05069 2.40731 2.21206 1.86833 2.20279 2.11108 1.94239 2.22971 2.04968 2.12935 2.10415 1.87729 1.92952 1.92975 1.91392 1.91379 1.89951 2.09513 2.11161 2.07644 2.17092 2.01936 2.09291 0.00009 -3.14103 3.14156 -0.00007 -0.00055 3.14101 -3.14008 -1.05084 1.05389 0.00207 2.09131 -2.08714 -3.14139 -0.00008 3.14159 0.00004 0.00000 -3.14158 -3.13909 0.00283 -0.00082 3.14111 0.00002 3.14157 3.14155 -0.00008 0.00004 3.14133 -3.14147 -0.00018 0.00007 -3.14147 3.14157 0.00003 -0.00003 3.14159 3.14151 -0.00005 -0.00001 3.14158 3.14156 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001683 0.000413 0.006875 0.001728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.615292e-05 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 1 1 2 3 3 4 4 4 5 5 5 8 8 9 9 9 10 10 11 2 6 9 7 6 11 7 18 19 6 7 8 10 12 13 14 15 11 16 17 1.4111 1.3779 1.4572 1.3654 1.3625 1.3587 1.3855 1.0145 1.0165 1.4441 1.4468 1.4163 1.4109 1.097 1.101 1.1039 1.1039 1.4315 1.0943 1.0962 -DE/DX = 0.0017|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0008|-DE/DX = -0.0004|-DE/DX = -0.001|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0013|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0014|-DE/DX = -0.0003|-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 2 2 6 1 6 7 7 18 6 6 7 1 1 3 2 2 4 5 5 10 1 1 1 13 13 14 8 8 11 3 3 10 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 6 9 9 7 11 18 19 19 7 8 8 3 5 5 4 5 5 10 12 12 13 14 15 14 15 15 11 16 16 10 17 17 111.4488 120.3335 128.2177 105.8322 114.4136 121.0474 119.3849 119.5673 104.6206 117.5458 137.8336 126.7649 107.0616 126.1735 121.149 111.0368 127.8142 117.4077 121.8823 120.71 107.5997 110.5344 110.5478 109.6652 109.6578 108.8226 119.9419 121.1464 118.9116 124.5175 115.7341 119.7484 -DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0011|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005 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 6 9 2 2 9 9 2 2 2 6 6 6 1 1 11 11 6 6 18 18 19 19 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 8 8 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 2 2 6 6 6 6 9 9 9 9 9 9 7 7 6 6 11 11 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 7 7 3 5 3 5 13 14 15 13 14 15 4 5 1 5 10 17 2 5 2 5 1 3 1 3 2 4 2 4 10 12 10 12 11 16 11 16 3 17 3 -0.0225 -179.9805 180.0081 0.0215 -0.0381 179.9753 -179.9032 -60.1792 60.3741 0.1467 119.8706 -119.576 -179.9673 0.0144 180.0163 0.0004 0.0018 -180.0005 -179.8511 0.1704 -0.0724 179.9492 -0.0117 180.0016 179.9831 -0.0036 -0.0019 179.9783 -179.9951 -0.0149 0.0044 -179.9926 179.9969 0.0 -0.0024 180.0003 179.9945 -0.0027 -0.0008 180.0016 179.9965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.1017 AuxInfo=1/0/N:9,10,8,11,5,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:19NN2N2NC3C3C3C3CC3C3HHHHHHHH/rB:s1;;;;s1s3s5;s2s4s5;s5;s1;s8;s3s10;s8;s9;s9;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.381325 0.000000 2.494331 3.631293 0.000000 3.539726 2.418606 4.938956 0.000000 2.277732 2.317623 2.504226 2.533660 0.000000 1.384411 2.287424 1.382181 3.640838 1.449648 0.000000 2.214950 1.376423 3.630713 1.380045 1.449122 2.290451 0.000000 3.587712 3.709741 2.889046 3.320834 1.401823 2.444579 2.657887 0.000000 1.467536 2.470318 3.157365 4.854844 3.717456 2.565558 3.609859 4.961890 0.000000 4.096526 4.617248 2.452603 4.662373 2.387923 2.733208 3.818455 1.383989 5.256817 0.000000 3.629295 4.542164 1.339680 5.287890 2.761966 2.293464 4.156027 2.439777 4.474540 1.429867 0.000000 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5.188741 5.701761 3.430893 5.525551 3.423986 3.825774 4.812541 2.187504 6.310553 1.094271 2.182004 2.537122 6.068557 6.984304 6.982236 0.000000 4.514576 5.574374 2.083586 6.410582 3.873596 3.273301 5.255679 3.450821 5.124666 2.192735 1.096227 4.365090 4.496854 5.836088 5.833222 2.504454 0.000000 4.310435 3.315131 5.310485 1.014490 2.809073 4.133626 2.097258 3.173187 5.690428 4.584071 5.437567 2.784275 6.369162 6.016811 6.017118 5.237835 6.509722 0.000000 3.952499 2.605903 5.694225 1.016535 3.434461 4.350913 2.082052 4.351498 5.079104 5.694561 6.207907 4.294854 5.979324 5.232418 5.234202 6.533779 7.303302 1.755072 0.000000 1.6054403 1.1996802 0.6896507 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 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= 3270 LenP2D= 11858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.36D-03 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 -489.747767463550 -489.761915146525 -0.014147682975 -489.843620215098 -0.081705068573 -489.605007464939 0.238612750160 -489.873259113561 -0.268251648623 -489.894303563070 -0.021044449508 -489.894941470094 -0.000637907024 -489.894984121003 -0.000042650909 -489.894987459542 -0.000003338539 -489.894988555192 -0.000001095649 -489.895020907197 -0.000032352005 -489.895020870071 0.000000037126 -489.895021000154 -0.000000130083 -489.895021040922 -0.000000040767 -489.895021050829 -0.000000009908 -489.895021051284 -0.000000000455 -489.895021051294 -0.000000000009 -489.895021051308 -0.000000000014 -489.895021051 18 4.877413716611e+02 -2.301714472061e+03 7.436627517144e+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. 6.14395207e-02 1.04228424e+00 -3.20254789e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.018778798 -0.018804252 -0.000020606 -0.013212552 0.023779633 0.000012843 -0.027994129 -0.005200857 0.000000793 -0.000159456 -0.009926215 0.000012106 -0.016256377 -0.011954490 0.000009625 0.012784058 0.000062890 0.000022190 0.003236643 -0.014412892 0.000005257 -0.009396127 0.012402579 -0.000007679 -0.000667609 -0.000709850 0.000012011 0.014369642 -0.009826184 -0.000002710 0.013460100 0.005046630 -0.000001310 0.002238704 0.005549709 0.000005120 -0.000457864 0.005872001 -0.000009537 0.001108127 0.001627461 -0.000260581 0.001086597 0.001606827 0.000248255 0.005490204 0.002031003 0.000001181 -0.000869509 0.000558925 0.000000154 0.008459575 0.011790149 -0.000028393 -0.011998822 0.000506933 0.000001281 0.027994129 0.008751478 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -489.898042282760 -489.898165146851 -0.000122864091 -489.898092061385 0.000073085466 -489.898181984325 -0.000089922940 -489.898185829388 -0.000003845063 -489.898228387376 -0.000042557988 -489.898228121582 0.000000265794 -489.898228527278 -0.000000405696 -489.898228537149 -0.000000009871 -489.898228559765 -0.000000022616 -489.898228560939 -0.000000001173 -489.898228560970 -0.000000000031 -489.898228560968 0.000000000001 -489.898228560980 -0.000000000012 -489.898228561 14 4.876098297405e+02 -2.300263917810e+03 7.430332153324e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.059577 -14.011436 -14.011391 -14.001412 -9.968533 -9.964288 -9.937586 -9.929758 -9.925183 -9.917451 -9.910846 -0.956559 -0.865140 -0.840654 -0.758269 -0.728461 -0.701537 -0.630195 -0.592021 -0.566453 -0.531230 -0.495336 -0.481954 -0.439819 -0.436695 -0.420829 -0.419560 -0.386114 -0.366702 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15.955895 1.872441 1.901482 1.930393 1.824382 1.845780 1.737332 1.693870 1.691474 1.652967 1.517846 1.488999 1.376325 1.552346 1.447610 1.114534 1.625505 1.478527 1.356459 1.040680 1.308738 1.439660 1.263912 1.306071 1.432473 1.945087 1.416474 1.878047 1.790701 1.661287 1.662998 1.993528 1.405207 1.640110 1.562859 1.303891 1.995836 1.260418 1.475877 1.282812 1.573261 1.707550 0.914934 1.218110 1.690033 1.219657 1.530302 1.280309 1.474066 1.409952 1.333295 1.253827 2.135455 1.862824 1.328348 1.778900 1.910097 1.364575 1.804548 2.121635 2.120912 1.450027 2.571030 1.523796 2.359225 2.001055 2.693788 2.303896 1.519058 3.358560 2.045538 1.936859 2.170298 2.508566 2.027438 2.689167 2.286002 2.090588 2.064694 2.088439 2.765294 2.202506 2.524468 2.366550 2.570765 3.032839 2.946700 2.940316 2.948787 3.087161 2.743969 2.804539 2.843887 2.527649 2.882032 2.590144 2.557066 2.551881 2.718021 2.689020 3.547749 3.357458 3.625463 3.914878 4.151026 57.414157 57.409399 57.393481 57.398546 57.408310 57.390855 57.385306 80.078606 80.071642 80.070003 80.058362 4.876098297405D+02 PT282.100S 2018-03-25T18:33:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N C C C C C C C H H H H H H H H -0.147048 -0.073584 -0.003342 -0.642783 0.101573 0.028361 0.072912 -0.261532 -0.612284 -0.200334 -0.335193 0.234208 0.256135 0.240467 0.240415 0.229334 0.234095 0.315868 0.322735 0.00000 -9.96429 -9.93759 -9.92976 -9.92518 -9.91745 -9.91085 -0.95656 -0.86514 -0.84065 -0.75827 -0.72846 -0.70154 -0.63020 -0.59202 -0.56645 -0.53123 -0.49534 -0.48195 -0.43982 -0.43669 -0.42083 -0.41956 -0.38611 -0.36670 -0.36582 -0.34962 -0.34239 -0.32916 -0.28544 -0.25142 -0.23755 -0.21855 -0.21275 -0.16502 -0.07192 -0.02451 0.02535 0.04496 0.09754 0.09878 0.10859 0.10954 0.11559 0.13053 0.13803 0.15483 0.16686 0.17988 0.18551 0.20295 0.20857 0.21868 0.22773 0.23344 0.25619 0.26822 0.27179 0.28149 0.30256 0.30784 0.31272 0.34275 0.35060 0.35228 0.36307 0.38333 0.39742 0.39936 0.40781 0.42359 0.43062 0.45178 0.46760 0.48720 0.50583 0.50942 0.51711 0.53901 0.58708 0.59477 0.59645 0.61440 0.62973 0.64278 0.68037 0.70310 0.71336 0.73349 0.78983 0.81631 0.87201 0.87710 0.89846 0.94272 0.97478 0.99435 1.00788 1.06056 1.07047 1.07497 1.11477 1.12683 1.14311 1.18566 1.21928 1.35211 1.37952 1.43045 1.47156 1.52627 22.29124 22.48118 22.54932 22.58160 22.59075 22.66233 22.74074 31.45916 31.48989 31.53517 31.55932 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.05958 -14.01144 -14.01139 -14.00141 -9.96853 -9.96429 -9.93759 -9.92976 -9.92518 -9.91745 -9.91085 -0.95656 -0.86514 -0.84065 -0.75827 -0.72846 -0.70154 -0.63020 -0.59202 -0.56645 -0.53123 -0.49534 -0.48195 -0.43982 -0.43669 -0.42083 -0.41956 -0.38611 -0.36670 -0.36582 -0.34962 -0.34239 -0.32916 -0.28544 -0.25142 -0.23755 -0.21855 -0.21275 -0.16502 -0.07192 -0.02451 0.02535 0.04496 0.09754 0.09878 0.10859 0.10954 0.11559 0.13053 0.13803 0.15483 0.16686 0.17988 0.18551 0.20295 0.20857 0.21868 0.22773 0.23344 0.25619 0.26822 0.27179 0.28149 0.30256 0.30784 0.31272 0.34275 0.35060 0.35228 0.36307 0.38333 0.39742 0.39936 0.40781 0.42359 0.43062 0.45178 0.46760 0.48720 0.50583 0.50942 0.51711 0.53901 0.58708 0.59477 0.59645 0.61440 0.62973 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-0.83562 2.13316 -0.33824 0.14083 0.12038 1.23181 0.80842 0.01261 -0.37248 -0.34838 0.00337 -0.65319 -0.07212 0.09038 -0.08764 -0.27399 -0.21368 -0.25927 -0.20561 0.36250 -0.39469 0.35822 -0.03356 -0.00570 0.00252 0.01404 -0.05635 0.00069 -0.01547 -0.02350 -0.00538 -0.01392 -0.01366 1 N 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 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 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0.81079 0.73104 0.98007 0.94883 1.23791 0.20713 0.18233 0.56391 1.17422 0.81404 0.74957 0.40613 0.90948 0.89772 0.84707 -0.08704 -0.06367 0.24855 1.17429 0.81408 0.76703 0.27694 0.84753 0.90921 0.83435 -0.06094 0.17904 0.20310 1.17432 0.81416 0.77030 0.26163 0.89368 0.84480 0.83529 0.15063 -0.03603 0.20311 1.17442 0.81410 0.75603 0.52639 0.91589 0.94369 0.73941 0.00217 0.16226 0.23368 1.17422 0.81439 0.73606 0.69773 0.95641 0.78075 0.96382 0.18735 0.09584 0.20953 1.17437 0.81422 0.75169 0.51055 0.92984 0.90307 0.78627 0.09819 -0.03878 0.26474 1.17445 0.81421 0.76867 0.49540 0.90084 0.91942 0.75131 0.11339 0.16313 0.22891 0.51506 0.25250 0.50571 0.23627 0.51001 0.25091 0.51001 0.25096 0.51351 0.26123 0.51641 0.24784 0.49400 0.18978 0.48917 0.18724 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N C C C C C C C H H H H H H H H -0.164851 -0.074556 -0.016909 -0.652477 0.103918 0.055365 0.088115 -0.268039 -0.616093 -0.194155 -0.329724 0.232447 0.258024 0.239080 0.239028 0.225261 0.235752 0.316218 0.323596 0.00000 1.13004134e-01 1.06313045e+00 -2.07880885e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2872 2.7022 -0.0053 2.7174 -59.4824 -50.5858 -67.9582 1.4017 0.0105 -0.0170 -0.1403 8.7563 -8.6161 1.4017 0.0105 -0.0170 23.2999 34.8400 -0.0039 -25.6976 10.3668 -0.0062 -2.9265 -5.5555 -0.0494 0.0289 -1071.2075 -748.5509 -77.0128 -45.9456 -0.0001 -7.7720 -0.2448 0.0104 -0.0697 -273.2812 -225.3846 -174.3347 -0.0774 0.0988 7.2326 0 -489.8982286 2.533E-9 7.083E-4 -0.1042937,6.5101233,-6.4058296,1.0421088,0.0078121,-0.0126721 C01 [X(C7H8N4)] 0.1130041 1.0631304 -0.0020788 @ 0.001150019 -0.001091417 -0.000025356 -0.002606769 0.001611305 0.000014528 -0.000252582 -0.000415047 0.000000639 0.000122180 0.000683261 -0.000020557 0.001537274 0.000965479 -0.000000462 0.000208862 0.000338060 0.000020842 0.000066246 -0.001070496 0.000000981 -0.001038017 -0.000404669 -0.000001030 -0.000194065 0.000784246 -0.000003032 -0.000334556 -0.001403236 -0.000000196 0.001517448 0.001781760 0.000000061 0.000173500 -0.000506087 -0.000000049 0.000192777 -0.000147953 -0.000001489 -0.000037170 -0.000027626 0.000089165 -0.000039341 -0.000026223 -0.000085207 -0.000359223 0.000097510 -0.000000275 -0.000121665 -0.000153430 -0.000000889 -0.000573002 -0.000808938 0.000004220 0.000588087 -0.000206500 0.000008106 140.1017 AuxInfo=1/0/N:9,10,8,11,5,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:19NN2N2NC3C3C3C3CC3C3HHHHHHHH/rB:s1;;;;s1s3s5;s2s4s5;s5;s1;s8;s3s10;s8;s9;s9;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000278147 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.1017 0 1 AuxInfo=1/0/N:9,10,8,11,5,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:19NN2N2NC3C3C3C3CC3C3HHHHHHHH/rB:s1;;;;s1s3s5;s2s4s5;s5;s1;s8;s3s10;s8;s9;s9;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25164.inp" -scrdir="/scratch/" chk=000278147-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 000278147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 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| 0.002592 0.000703 0.007339 0.002690 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.787862e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 579.7226420176 126 296 126 39 39 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 0 140.1017 AuxInfo=1/0/N:9,10,8,11,5,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:19NN2N2NC3C3C3C3CC3C3HHHHHHHH/rB:s1;;;;s1s3s5;s2s4s5;s5;s1;s8;s3s10;s8;s9;s9;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.411083 0.000000 2.449946 3.622700 0.000000 3.543207 2.395993 4.937928 0.000000 2.269708 2.318534 2.502902 2.543714 0.000000 1.377870 2.304694 1.362499 3.645376 1.444105 0.000000 2.215106 1.365383 3.616514 1.385460 1.446766 2.287644 0.000000 3.589830 3.724398 2.907449 3.349029 1.416284 2.446016 2.671416 0.000000 1.457179 2.488257 3.095316 4.847098 3.699215 2.550717 3.599918 4.951815 0.000000 4.094520 4.644168 2.469729 4.711281 2.415812 2.733726 3.846108 1.410901 5.235604 0.000000 3.610597 4.556800 1.358736 5.315173 2.777373 2.287556 4.165930 2.460868 4.435504 1.431471 0.000000 4.471430 4.325289 4.004246 3.286095 2.202374 3.462204 3.068286 1.096990 5.889613 2.185149 3.461278 0.000000 2.075067 3.377106 2.657354 5.618079 4.019046 2.642724 4.281979 5.073018 1.101042 5.052344 4.005193 6.104753 0.000000 2.114316 2.799662 3.844875 5.127139 4.279404 3.260048 3.997760 5.561975 1.103864 5.913826 5.155271 6.448992 1.802451 0.000000 2.114508 2.801211 3.842454 5.128511 4.278770 3.258696 3.998463 5.560838 1.103897 5.911887 5.152795 6.448199 1.802396 1.795385 0.000000 5.188741 5.701761 3.430893 5.525551 3.423986 3.825773 4.812541 2.187504 6.310553 1.094272 2.182003 2.537122 6.068557 6.984304 6.982237 0.000000 4.514576 5.574374 2.083585 6.410581 3.873596 3.273301 5.255679 3.450821 5.124666 2.192735 1.096226 4.365090 4.496854 5.836087 5.833222 2.504454 0.000000 4.310435 3.315131 5.310484 1.014489 2.809073 4.133626 2.097258 3.173186 5.690428 4.584070 5.437567 2.784275 6.369162 6.016810 6.017117 5.237835 6.509721 0.000000 3.952499 2.605903 5.694225 1.016535 3.434461 4.350914 2.082053 4.351498 5.079104 5.694561 6.207907 4.294854 5.979324 5.232418 5.234202 6.533779 7.303302 1.755071 0.000000 C7H8N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.1017 AuxInfo=1/0/N:9,10,8,11,5,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:19NN2N2NC3C3C3C3CC3C3HHHHHHHH/rB:s1;;;;s1s3s5;s2s4s5;s5;s1;s8;s3s10;s8;s9;s9;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 1.6054403 1.1996802 0.6896507 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= 3270 LenP2D= 11858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.36D-03 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 -489.760456113157 -489.779552816628 -0.019096703471 -489.851914531892 -0.072361715264 -489.621935935462 0.229978596429 -489.876109927889 -0.254173992427 -489.897494655450 -0.021384727561 -489.898150165215 -0.000655509765 -489.898189636115 -0.000039470900 -489.898193249381 -0.000003613267 -489.898194686955 -0.000001437573 -489.898230583905 -0.000035896951 -489.898230565308 0.000000018597 -489.898230676192 -0.000000110884 -489.898230716987 -0.000000040795 -489.898230726828 -0.000000009841 -489.898230727322 -0.000000000494 -489.898230727352 -0.000000000030 -489.898230727351 0.000000000001 -489.898230727 18 4.876098122249e+02 -2.300263919149e+03 7.430332341795e+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=33067373. 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= 5.66D-15 1.67D-09 XBig12= 3.66D+02 1.22D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.66D-15 1.67D-09 XBig12= 1.30D+02 2.57D+00. 57 vectors produced by pass 2 Test12= 5.66D-15 1.67D-09 XBig12= 6.31D-01 1.16D-01. 57 vectors produced by pass 3 Test12= 5.66D-15 1.67D-09 XBig12= 1.94D-04 1.68D-03. 44 vectors produced by pass 4 Test12= 5.66D-15 1.67D-09 XBig12= 4.73D-08 2.74D-05. 9 vectors produced by pass 5 Test12= 5.66D-15 1.67D-09 XBig12= 2.34D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 5.66D-15 1.67D-09 XBig12= 6.70D-16 3.63D-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 101.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.215 -1.121 118.782 -0.002 0.017 46.686 297.600 -11.082 254.338 -0.005 0.045 69.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT559.400S 2018-03-25T18:35:47.000+02:00 -14.05958 -14.01143 -14.01139 -14.00141 -9.96853 -9.96429 -9.93759 -9.92976 -9.92518 -9.91745 -9.91085 -0.95656 -0.86514 -0.84065 -0.75827 -0.72846 -0.70154 -0.63020 -0.59202 -0.56645 -0.53123 -0.49534 -0.48195 -0.43982 -0.43670 -0.42083 -0.41956 -0.38611 -0.36670 -0.36582 -0.34962 -0.34239 -0.32916 -0.28544 -0.25142 -0.23755 -0.21855 -0.21275 -0.16502 -0.07192 -0.02451 0.02535 0.04496 0.09754 0.09879 0.10859 0.10954 0.11559 0.13053 0.13803 0.15483 0.16686 0.17989 0.18551 0.20295 0.20857 0.21868 0.22775 0.23344 0.25618 0.26822 0.27179 0.28150 0.30257 0.30785 0.31272 0.34274 0.35059 0.35229 0.36307 0.38332 0.39742 0.39936 0.40780 0.42358 0.43062 0.45178 0.46760 0.48720 0.50582 0.50942 0.51710 0.53901 0.58709 0.59478 0.59645 0.61440 0.62974 0.64278 0.68038 0.70311 0.71337 0.73350 0.78985 0.81631 0.87201 0.87710 0.89846 0.94272 0.97478 0.99434 1.00788 1.06057 1.07047 1.07498 1.11477 1.12685 1.14312 1.18567 1.21929 1.35212 1.37952 1.43045 1.47157 1.52627 22.29124 22.48118 22.54932 22.58160 22.59075 22.66233 22.74074 31.45917 31.48989 31.53517 31.55932 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N C C C C C C C H H H H H H H H -0.164871 -0.074539 -0.016971 -0.652488 0.103935 0.055436 0.088128 -0.268018 -0.616103 -0.194156 -0.329765 0.232447 0.258017 0.239083 0.239031 0.225265 0.235756 0.316217 0.323597 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N N C C C C C C C -0.164871 -0.074539 -0.016971 -0.012674 0.103935 0.055436 0.088128 -0.035571 0.120028 0.031109 -0.094009 0.00000 7.59625207e-02 -1.06640157e+00 2.07867450e-03 1.40215161e+02 -1.12070395e+00 1.18782400e+02 -2.46685944e-03 1.68404654e-02 4.66857814e+01 -9.1916 -0.0005 -0.0002 0.0005 8.2218 14.1906 103.0381 142.6538 165.3267 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 103.0125 142.6529 165.3249 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