Gaussian 09 GINC-KIMIK2029 CBGUSER 000223441 EM64L-G09RevD.01 3-Dec-2017 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 104.0696 0 1 AuxInfo=1/0/N:8,6,5,7,1,2,3,4/CRV:4.3,5.2,6.2,8.2/rA:16N2N2NN2CCC3CHHHHHHHH/rB:;s1;s2s3;;s5;s1s2s5;s6;s5;s5;s6;s6;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-649.inp" -scrdir="/scratch/" chk=000223441.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 000223441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 14 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 (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 1 1 2 2 3 3 5 5 5 5 6 6 6 8 8 8 3 7 4 7 4 16 6 7 9 10 8 11 12 13 14 15 1.3632 1.3663 1.2936 1.4302 1.3691 1.0166 1.5387 1.4825 1.1137 1.1125 1.5247 1.1084 1.1098 1.0966 1.0963 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 4 2 6 6 6 7 7 9 5 5 5 8 8 11 1 1 2 6 6 6 13 13 14 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 7 4 16 16 3 7 9 10 9 10 10 8 11 12 11 12 12 2 5 5 13 14 15 14 15 15 104.0486 107.6492 111.6302 122.6978 125.6719 108.0195 110.9406 109.9448 110.1893 109.4869 110.0373 106.1267 111.2382 109.7726 109.5747 110.0533 110.0422 106.0255 108.6525 127.0892 124.2574 111.8089 111.8945 110.9639 107.5121 107.1616 107.2474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 3 3 7 4 4 1 16 7 7 7 9 9 9 10 10 10 6 6 9 9 10 10 5 5 5 11 11 11 12 12 12 1 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 7 7 4 7 7 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 16 2 5 3 1 5 2 2 8 11 12 8 11 12 8 11 12 1 2 1 2 1 2 13 14 15 13 14 15 13 14 15 0.0268 -179.8824 -0.004 -179.6828 0.0364 -0.0207 179.6692 -0.0413 179.8647 -179.9271 -57.8785 58.1732 58.8187 -179.1327 -63.081 -57.8137 64.2348 -179.7135 101.6481 -77.9836 -136.8287 43.5395 -20.5537 159.8146 -60.2544 60.417 -179.8357 177.8601 -61.4686 58.2787 61.3734 -177.9552 -58.2079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 100 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2004 LenP2D= 7461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.54D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00401 0.00449 0.01392 0.01752 0.03604 0.04178 0.04907 0.05415 0.05549 0.05565 0.05797 0.07040 0.08187 0.09439 0.12092 0.12673 0.15380 0.15990 0.16000 0.16335 0.19528 0.21846 0.22935 0.25995 0.28374 0.29702 0.32012 0.32278 0.32318 0.32635 0.32907 0.33805 0.34084 0.34150 0.34447 0.40837 0.44856 0.45472 0.48898 0.56569 0.61317 RFO step: Lambda=-1.50422006D-06. 1 2 3 0.00249981 0.00000487 0.00000000 0.00000488 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.58958 2.59224 2.56283 2.64807 2.62282 1.92632 2.93862 2.82848 2.08977 2.08746 2.91486 2.09217 2.09081 2.09050 2.09048 2.08805 1.76957 1.87656 2.00300 2.14165 2.13851 1.82107 1.96593 1.89921 1.91611 1.90080 1.89946 1.88039 1.95124 1.90365 1.89943 1.92038 1.92239 1.86454 1.95458 2.16934 2.15904 1.93835 1.94159 1.93854 1.88115 1.88064 1.88095 -0.00184 -3.13616 0.00039 -3.11876 -0.00211 0.00114 3.12045 0.00257 3.13692 3.11204 -1.04344 0.98469 1.00252 3.13022 -1.12483 -1.05151 1.07619 3.10433 1.80778 -1.30880 -2.36680 0.79981 -0.32130 2.84531 -1.04567 1.04966 -3.13832 3.11945 -1.06840 1.02681 1.06842 -3.11943 -1.02423 0.00037 -0.00039 0.00017 0.00014 0.00043 0.00003 -0.00006 -0.00009 0.00005 0.00005 -0.00014 0.00001 0.00001 0.00001 0.00000 -0.00005 -0.00010 -0.00010 -0.00004 0.00003 0.00001 -0.00010 0.00003 -0.00002 0.00000 -0.00003 -0.00003 0.00004 -0.00014 0.00005 0.00003 0.00003 0.00004 0.00000 0.00033 -0.00011 -0.00022 0.00001 0.00000 -0.00013 0.00001 0.00006 0.00006 0.00010 0.00000 -0.00002 -0.00003 0.00011 -0.00006 -0.00005 -0.00014 -0.00004 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00004 0.00000 0.00007 0.00005 0.00005 0.00003 0.00006 0.00004 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00007 -0.00029 -0.00001 -0.00006 0.00043 -0.00001 -0.00002 -0.00002 0.00003 0.00006 -0.00005 -0.00003 0.00001 -0.00014 -0.00015 -0.00012 0.00001 -0.00009 -0.00010 0.00005 0.00005 -0.00005 -0.00015 0.00003 -0.00009 -0.00017 0.00019 0.00020 -0.00023 0.00008 0.00007 -0.00001 0.00000 0.00012 0.00023 0.00017 -0.00041 -0.00001 -0.00001 -0.00004 -0.00001 0.00003 0.00004 0.00119 0.00005 -0.00033 0.00009 0.00125 -0.00060 -0.00101 -0.00159 -0.00044 -0.00031 -0.00042 -0.00020 -0.00002 -0.00014 0.00009 -0.00023 -0.00035 -0.00013 -0.00216 -0.00170 -0.00233 -0.00187 -0.00208 -0.00162 0.00014 0.00012 0.00013 0.00021 0.00018 0.00020 0.00007 0.00005 0.00007 0.00045 0.00023 0.00050 -0.00001 -0.00029 0.00006 -0.00004 -0.00011 0.00002 -0.00003 -0.00014 0.00007 0.00000 0.00026 0.00026 0.00012 -0.00057 -0.00046 0.00030 -0.00012 -0.00017 0.00014 0.00035 -0.00017 0.00029 0.00009 -0.00056 -0.00001 -0.00004 0.00003 -0.00012 0.00002 0.00003 0.00008 0.00060 -0.00083 0.00025 0.00004 0.00004 -0.00040 0.00008 0.00014 0.00013 -0.00004 -0.00022 0.00019 -0.00057 0.00023 -0.00028 0.00046 -0.00012 0.00006 -0.00056 -0.00054 -0.00050 -0.00078 -0.00076 -0.00072 -0.00084 -0.00081 -0.00077 0.00797 0.00713 0.00805 0.00720 0.00776 0.00692 -0.00020 -0.00005 -0.00013 -0.00022 -0.00007 -0.00015 -0.00035 -0.00021 -0.00029 0.00038 -0.00006 0.00048 -0.00006 0.00014 0.00005 -0.00006 -0.00013 0.00006 0.00003 -0.00019 0.00004 0.00001 0.00012 0.00011 0.00001 -0.00056 -0.00055 0.00020 -0.00007 -0.00012 0.00009 0.00020 -0.00014 0.00021 -0.00008 -0.00038 0.00019 -0.00027 0.00011 -0.00005 0.00001 0.00003 0.00020 0.00083 -0.00066 -0.00016 0.00003 0.00002 -0.00044 0.00007 0.00017 0.00017 0.00115 -0.00017 -0.00014 -0.00048 0.00147 -0.00088 -0.00056 -0.00171 -0.00039 -0.00087 -0.00096 -0.00070 -0.00080 -0.00090 -0.00063 -0.00107 -0.00116 -0.00090 0.00582 0.00543 0.00572 0.00533 0.00569 0.00530 -0.00005 0.00007 0.00000 -0.00001 0.00011 0.00005 -0.00028 -0.00016 -0.00022 2.58996 2.59218 2.56332 2.64801 2.62296 1.92637 2.93856 2.82835 2.08982 2.08749 2.91467 2.09221 2.09082 2.09062 2.09059 2.08806 1.76901 1.87600 2.00320 2.14158 2.13839 1.82116 1.96613 1.89907 1.91631 1.90072 1.89908 1.88058 1.95097 1.90376 1.89938 1.92038 1.92242 1.86474 1.95541 2.16868 2.15888 1.93838 1.94161 1.93809 1.88122 1.88081 1.88112 -0.00068 -3.13634 0.00024 -3.11924 -0.00063 0.00026 3.11989 0.00086 3.13653 3.11117 -1.04440 0.98400 1.00172 3.12933 -1.12546 -1.05258 1.07503 3.10343 1.81359 -1.30337 -2.36108 0.80514 -0.31561 2.85061 -1.04572 1.04973 -3.13831 3.11944 -1.06829 1.02685 1.06814 -3.11959 -1.02445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000428 0.000108 0.009200 0.002500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.757497e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 3 5 5 5 5 6 6 6 8 8 8 3 7 4 7 4 16 6 7 9 10 8 11 12 13 14 15 1.3703 1.3718 1.3562 1.4013 1.3879 1.0194 1.5551 1.4968 1.1059 1.1046 1.5425 1.1071 1.1064 1.1062 1.1062 1.1049 -DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 1 1 4 2 6 6 6 7 7 9 5 5 5 8 8 11 1 1 2 6 6 6 13 13 14 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 7 4 16 16 3 7 9 10 9 10 10 8 11 12 11 12 12 2 5 5 13 14 15 14 15 15 101.389 107.5187 114.7633 122.7077 122.5277 104.3399 112.6395 108.8167 109.7849 108.9078 108.8311 107.7385 111.7978 109.0713 108.8292 110.0294 110.1449 106.8301 111.989 124.2938 123.7039 111.0592 111.2451 111.0699 107.7817 107.7526 107.7704 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 7 7 3 3 7 4 4 1 16 7 7 7 9 9 9 10 10 10 6 6 9 9 10 10 5 5 5 11 11 11 12 12 1 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 7 7 4 7 7 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 16 2 5 3 1 5 2 2 8 11 12 8 11 12 8 11 12 1 2 1 2 1 2 13 14 15 13 14 15 13 14 -0.1052 -179.689 0.0222 -178.6921 -0.1207 0.0654 178.7886 0.1474 179.7321 178.3068 -59.7848 56.4188 57.4402 179.3486 -64.4478 -60.247 61.6614 177.8649 103.578 -74.9889 -135.6076 45.8256 -18.4089 163.0243 -59.9124 60.1412 -179.8123 178.7315 -61.2149 58.8316 61.2161 -178.7303 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0696 AuxInfo=1/0/N:8,6,5,7,1,2,3,4/CRV:4.3,5.2,6.2,8.2/rA:16N2N2NN2CCC3CHHHHHHHH/rB:;s1;s2s3;;s5;s1s2s5;s6;s5;s5;s6;s6;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 2.272070 0.000000 1.363190 2.154916 0.000000 2.260238 1.293620 1.369109 0.000000 2.551056 2.574941 3.604144 3.619557 0.000000 3.470589 3.287368 4.424532 4.340779 1.538739 0.000000 1.366346 1.430185 2.151618 2.200170 1.482513 2.489209 0.000000 4.806479 4.669798 5.870175 5.798485 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-0.01034 0.01849 -0.07537 -0.04742 0.00568 -0.00225 -0.01211 0.00614 -0.00021 -0.02203 0.00018 0.00010 0.19303 -0.02432 -0.01208 0.00612 -0.01265 -0.01169 -0.03764 -0.06470 -0.01408 -0.02662 0.01203 -0.01770 -0.02017 -0.03115 -0.08658 0.00202 -0.02935 0.00053 -0.05712 -0.03365 -0.00573 -0.01097 -0.03445 -0.18766 -0.02383 -0.06004 0.01582 -0.04922 -0.00211 -0.03392 0.04316 0.17586 0.09987 0.17187 0.27087 0.09080 -0.00813 -0.00237 0.01234 0.66803 0.06261 -0.41055 0.26955 0.23437 1.03960 -0.13747 -0.11500 0.19134 -0.03568 0.09242 0.03555 -0.00953 0.17689 0.04612 0.11267 -0.03770 0.00313 -0.00125 0.00064 -0.00394 0.01069 -0.00107 0.00265 -0.00365 -0.00040 0.00028 0.00003 0.00048 -0.00007 0.00023 0.00030 -0.00015 0.01509 -0.00558 0.00279 0.00469 -0.01616 -0.05522 -0.03077 -0.01770 0.06910 -0.01368 -0.09159 0.03643 -0.02064 0.05198 -0.14453 -0.09821 0.01213 -0.00345 -0.01939 0.01769 -0.00008 -0.07405 -0.00131 0.01751 1.87506 -0.26309 -0.24299 0.06666 -0.25317 0.08760 -0.19832 0.19827 0.50795 -0.62018 -0.89447 -0.13371 -0.20566 -0.33075 0.20071 -0.11466 0.10403 -0.07124 -0.01118 0.20605 0.26965 -0.38857 -0.36656 -0.15309 0.02666 0.06518 -0.24731 0.56948 0.75283 -0.25500 0.06898 0.17066 -0.00550 -0.27661 0.87023 0.16113 -0.07838 -0.74974 -1.57966 -3.03444 -0.16240 0.65281 0.06587 0.23844 0.70249 -0.09946 -0.08941 0.15702 0.04302 0.19867 0.13660 -0.56374 -1.03456 -0.24000 -0.05563 0.55144 -0.00854 -0.00320 -0.01857 -0.00567 -0.04908 0.05309 -0.03353 0.03704 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 H 1S 2S 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 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 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 H 1S|2S|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 1.16003 0.83001 0.91178 0.79595 0.82490 1.12658 0.88525 -0.01883 0.27330 0.26000 1.16005 0.82991 0.91911 0.79197 0.86285 1.11850 0.86517 0.02555 0.29975 0.25232 1.15940 0.83088 0.86790 0.67485 0.98859 0.94235 1.11393 0.19995 0.17480 0.39113 1.16022 0.82980 0.93704 0.79841 1.02801 0.86796 0.89357 0.15155 0.08283 0.25654 1.17423 0.81426 0.72677 0.63501 0.84625 0.94897 0.89912 0.04802 0.18486 0.12517 1.17429 0.81430 0.72771 0.60077 0.85775 0.93183 0.86964 0.04281 0.21645 0.12251 1.17450 0.81391 0.79142 0.35649 0.92816 0.79264 0.81151 -0.08626 0.12440 0.22715 1.17422 0.81437 0.72658 0.67473 0.87579 0.92497 0.92149 0.13179 0.22370 0.22254 0.50474 0.27079 0.50559 0.27153 0.51292 0.27174 0.51142 0.26150 0.51405 0.26927 0.51443 0.27076 0.51391 0.25899 0.48310 0.15660 -0.4920 -2.1748 -0.1775 2.2368 -39.8966 -53.4067 -47.3792 -7.4497 0.7947 -2.2071 6.9976 -6.5125 -0.4851 -7.4497 0.7947 -2.2071 47.2281 -0.9490 -3.3477 4.6605 -23.8258 1.1542 5.7612 0.7094 -0.9386 -5.1048 -1201.0405 -208.6839 -114.9763 -68.6606 -6.5382 1.9143 -13.8829 -8.0409 -10.8412 -233.0030 -230.2165 -49.2565 -15.9160 3.1163 2.3898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0696 AuxInfo=1/0/N:8,6,5,7,1,2,3,4/CRV:4.3,5.2,6.2,8.2/rA:16N2N2NN2CCC3CHHHHHHHH/rB:;s1;s2s3;;s5;s1s2s5;s6;s5;s5;s6;s6;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 2.298879 0.000000 1.370345 2.167490 0.000000 2.323261 1.356193 1.387934 0.000000 2.536873 2.555714 3.582433 3.662409 0.000000 3.512095 3.287240 4.449597 4.410397 1.555051 0.000000 1.371757 1.401301 2.121781 2.224192 1.496767 2.539761 0.000000 4.855429 4.679498 5.907144 5.881066 2.564919 1.542479 3.902083 0.000000 3.313569 2.772158 4.186893 4.011446 1.105858 2.179549 2.129780 2.775974 0.000000 2.650660 3.421282 3.924546 4.333167 1.104634 2.191185 2.127882 2.812954 1.785357 0.000000 3.377119 3.645776 4.330322 4.520852 2.183804 1.107130 2.786247 2.185127 3.090265 2.527861 0.000000 3.883680 3.005973 4.525676 4.168377 2.180119 1.106410 2.756133 2.186066 2.528692 3.094920 1.777416 0.000000 5.327164 4.820339 6.312629 6.122062 2.827268 2.197574 4.211219 1.106247 2.583534 3.179858 3.110219 2.549360 0.000000 4.969586 5.247130 6.174959 6.370276 2.831921 2.199913 4.232824 1.106235 3.139560 2.629470 2.550747 3.112263 1.787454 0.000000 5.646341 5.387927 6.627224 6.552968 3.530070 2.196728 4.726831 1.104950 3.792973 3.826500 2.532245 2.532717 1.786086 1.786278 0.000000 2.103940 3.144100 1.019363 2.118246 4.528355 5.371734 3.107396 6.825422 5.164443 4.747043 5.133453 5.476628 7.282890 7.028654 7.521872 0.000000 6.5371783 1.0397352 0.9628902 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2002 LenP2D= 7451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.62D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -375.529258187573 -375.520533280325 0.008724907248 -375.635832095042 -0.115298814717 -375.653813323593 -0.017981228551 -375.681547130053 -0.027733806461 -375.682762867861 -0.001215737808 -375.682966240905 -0.000203373044 -375.682983569990 -0.000017329086 -375.682986516328 -0.000002946338 -375.682956479854 0.000030036475 -375.682956531787 -0.000000051933 -375.682956522810 0.000000008977 -375.682956547831 -0.000000025021 -375.682956551634 -0.000000003803 -375.682956551766 -0.000000000132 -375.682956551777 -0.000000000012 -375.682956551778 -0.000000000001 -375.682956552 17 3.742511181454e+02 -1.593999204999e+03 4.846310685781e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11811236. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93553361e-01 -8.55635036e-01 -6.98268458e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 -0.017011183 -0.019158840 -0.008161024 -0.047324076 0.005099153 -0.013009150 -0.016076599 -0.004791235 -0.004720247 0.058281269 0.015895826 0.019493607 -0.001134420 -0.002469442 -0.009264115 -0.000492022 0.002150827 0.007007356 0.027710472 0.002351351 0.002859026 -0.006096317 0.000561707 0.002649153 0.001315005 -0.002059054 0.004514626 0.002121357 0.002319069 0.003980375 0.000479614 -0.000210230 -0.001517033 0.000412798 -0.001131241 -0.001853615 -0.000199955 0.005050678 -0.003971401 -0.000687653 -0.005677834 -0.003286943 -0.003444906 0.000372951 0.004386533 0.002146616 0.001696315 0.000892852 0.058281269 0.013422681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -375.688992326826 -375.689026420516 -0.000034093690 -375.689023240670 0.000003179846 -375.689027402204 -0.000004161534 -375.689027445337 -0.000000043133 -375.689027492929 -0.000000047592 -375.689027494403 -0.000000001474 -375.689027494542 -0.000000000139 -375.689027494553 -0.000000000011 -375.689027494557 -0.000000000003 -375.689027495 10 3.740284452435e+02 -1.588381150700e+03 4.819811120404e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11810836. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 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 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 -14.118373 -14.086514 -14.064233 -14.042989 -9.976460 -9.916004 -9.902828 -9.888414 -1.060311 -0.881788 -0.821713 -0.722952 -0.651735 -0.630262 -0.570404 -0.537094 -0.514365 -0.444234 -0.419141 -0.411990 -0.372761 -0.351328 -0.330235 -0.316511 -0.309526 -0.298386 -0.291929 -0.270437 -0.261523 -0.248420 -0.084975 -0.027948 0.037674 0.083322 0.092857 0.116756 0.124474 0.133022 0.137918 0.154043 0.159417 0.175155 0.177618 0.187425 0.214126 0.227037 0.236576 0.263925 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2.98289 -0.56071 0.75038 -0.06626 0.31196 0.51662 -0.32072 0.06684 0.16501 -0.06831 0.22544 0.11765 -0.54743 -0.89387 0.38470 -0.07987 0.32884 -0.00386 -0.00542 -0.01735 -0.00375 -0.03904 -0.04755 -0.03249 0.01959 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 H 1S 2S 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 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 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 H 1S|2S|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 1.16012 0.82991 0.91906 0.81054 0.81809 1.10708 0.88789 -0.01239 0.25880 0.26175 1.16011 0.82988 0.91998 0.80732 0.84767 1.11150 0.86248 0.03842 0.29471 0.26066 1.15944 0.83086 0.86820 0.68565 0.98888 0.94364 1.09589 0.21325 0.18329 0.38874 1.16042 0.82963 0.94859 0.83862 0.99567 0.83786 0.88812 0.15525 0.08506 0.26867 1.17424 0.81425 0.72734 0.63469 0.83960 0.95169 0.89763 0.04904 0.18260 0.13044 1.17432 0.81431 0.72741 0.60810 0.84912 0.93241 0.86672 0.04622 0.21301 0.12671 1.17449 0.81393 0.79283 0.34737 0.92874 0.80073 0.80840 -0.09084 0.11552 0.22124 1.17425 0.81439 0.72541 0.68399 0.86825 0.91907 0.91556 0.13414 0.22236 0.22045 0.50819 0.26923 0.50922 0.26821 0.51347 0.27450 0.51258 0.26067 0.51033 0.27656 0.51059 0.27810 0.51055 0.26536 0.48398 0.15903 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N C C C C H H H H H H H H -0.040858 -0.132714 -0.357846 -0.007911 -0.401526 -0.358322 0.087604 -0.677861 0.222583 0.222569 0.212034 0.226746 0.213110 0.211311 0.224090 0.356990 0.00000 -1.51059671e-01 -8.71385561e-01 -8.19135973e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3840 -2.2148 -0.2082 2.2575 -39.9458 -53.3212 -47.7787 -7.3005 0.5398 -2.2315 7.0694 -6.3059 -0.7635 -7.3005 0.5398 -2.2315 46.9880 -1.2975 -3.3448 4.4345 -23.4409 0.8887 5.3673 0.6733 -1.0190 -4.9046 -1222.6954 -210.5209 -115.9746 -68.1887 -8.6156 2.8706 -16.0415 -6.9818 -13.1184 -237.4359 -235.1741 -49.9941 -15.7463 3.3635 2.4313 0 -375.6890275 4.651E-9 1.853E-4 5.2559432,-4.6883176,-0.5676256,-5.4277564,0.4012912,-1.6590369 C01 [X(C4H8N4)] -0.1510597 -0.8713856 -0.0819136 @ -0.000714173 0.000038469 -0.000157272 -0.000261133 0.000315446 -0.000155059 0.000339271 -0.000227327 -0.000149476 0.000096339 0.000335011 0.000367260 -0.000055905 0.000045628 0.000033685 -0.000051261 0.000039703 0.000101270 0.000427369 -0.000477566 0.000077290 0.000031741 -0.000007958 -0.000068482 0.000026797 0.000044491 -0.000030555 0.000017624 -0.000094018 0.000047468 -0.000026665 -0.000032356 -0.000013330 -0.000002645 0.000027602 -0.000019948 0.000014562 -0.000000570 -0.000016212 0.000020499 -0.000002019 -0.000013091 0.000102518 -0.000005187 0.000011375 0.000035062 0.000000651 -0.000014923 104.0696 AuxInfo=1/0/N:8,6,5,7,1,2,3,4/CRV:4.3,5.2,6.2,8.2/rA:16N2N2NN2CCC3CHHHHHHHH/rB:;s1;s2s3;;s5;s1s2s5;s6;s5;s5;s6;s6;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000223441 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H8N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 104.0696 0 1 AuxInfo=1/0/N:8,6,5,7,1,2,3,4/CRV:4.3,5.2,6.2,8.2/rA:16N2N2NN2CCC3CHHHHHHHH/rB:;s1;s2s3;;s5;s1s2s5;s6;s5;s5;s6;s6;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2959.inp" -scrdir="/scratch/" chk=000223441-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 000223441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 14 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 (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| 0.000756 0.000192 0.137137 0.040730 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.826480e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 356.6825539359 96 224 96 30 30 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0696 AuxInfo=1/0/N:8,6,5,7,1,2,3,4/CRV:4.3,5.2,6.2,8.2/rA:16N2N2NN2CCC3CHHHHHHHH/rB:;s1;s2s3;;s5;s1s2s5;s6;s5;s5;s6;s6;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 2.298880 0.000000 1.370345 2.167491 0.000000 2.323262 1.356193 1.387935 0.000000 2.536873 2.555714 3.582433 3.662409 0.000000 3.512095 3.287239 4.449597 4.410397 1.555051 0.000000 1.371757 1.401300 2.121781 2.224192 1.496767 2.539761 0.000000 4.855429 4.679498 5.907144 5.881066 2.564919 1.542479 3.902083 0.000000 3.313569 2.772158 4.186893 4.011446 1.105859 2.179549 2.129780 2.775973 0.000000 2.650660 3.421282 3.924546 4.333167 1.104635 2.191185 2.127883 2.812955 1.785356 0.000000 3.377118 3.645775 4.330321 4.520851 2.183803 1.107129 2.786247 2.185127 3.090265 2.527861 0.000000 3.883680 3.005972 4.525676 4.168377 2.180118 1.106410 2.756133 2.186066 2.528691 3.094920 1.777416 0.000000 5.327164 4.820338 6.312629 6.122062 2.827268 2.197574 4.211218 1.106246 2.583534 3.179858 3.110219 2.549359 0.000000 4.969586 5.247130 6.174959 6.370276 2.831921 2.199913 4.232825 1.106236 3.139561 2.629470 2.550748 3.112263 1.787454 0.000000 5.646341 5.387927 6.627224 6.552968 3.530070 2.196729 4.726831 1.104950 3.792973 3.826500 2.532245 2.532717 1.786086 1.786279 0.000000 2.103940 3.144100 1.019363 2.118247 4.528355 5.371734 3.107396 6.825422 5.164444 4.747043 5.133453 5.476628 7.282891 7.028655 7.521872 0.000000 C4H8N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0696 AuxInfo=1/0/N:8,6,5,7,1,2,3,4/CRV:4.3,5.2,6.2,8.2/rA:16N2N2NN2CCC3CHHHHHHHH/rB:;s1;s2s3;;s5;s1s2s5;s6;s5;s5;s6;s6;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;; 6.5371769 1.0397353 0.9628903 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= 2080 NPrTT= 10632 LenC2= 2002 LenP2D= 7451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.62D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -375.534363453940 -375.508774006035 0.025589447906 -375.643678533012 -0.134904526978 -375.660255469261 -0.016576936248 -375.687872064506 -0.027616595245 -375.688832637624 -0.000960573117 -375.688975058862 -0.000142421238 -375.689018718289 -0.000043659427 -375.689022950883 -0.000004232593 -375.689023145247 -0.000000194364 -375.689023166565 -0.000000021318 -375.689023176077 -0.000000009512 -375.689023187719 -0.000000011642 -375.689023191600 -0.000000003880 -375.689023191769 -0.000000000169 -375.689023191790 -0.000000000021 -375.689023191797 -0.000000000008 -375.689023192 17 3.740284541886e+02 -1.588381141364e+03 4.819811100476e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11810996. IVT= 47542 IEndB= 47542 NGot= 939524096 MDV= 928635059 LenX= 928635059 LenY= 928625402 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11804398. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.88D-15 1.96D-09 XBig12= 1.12D+02 6.81D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.88D-15 1.96D-09 XBig12= 9.51D+01 2.79D+00. 48 vectors produced by pass 2 Test12= 3.88D-15 1.96D-09 XBig12= 5.12D-01 1.09D-01. 48 vectors produced by pass 3 Test12= 3.88D-15 1.96D-09 XBig12= 1.55D-04 1.65D-03. 25 vectors produced by pass 4 Test12= 3.88D-15 1.96D-09 XBig12= 2.16D-08 1.48D-05. 4 vectors produced by pass 5 Test12= 3.88D-15 1.96D-09 XBig12= 1.14D-12 1.55D-07. 1 vectors produced by pass 6 Test12= 3.88D-15 1.96D-09 XBig12= 3.31D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 222 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.753 1.007 64.079 5.441 1.422 47.501 144.046 1.914 142.913 16.472 6.666 77.110 (Enter /mnt/data/applications/G09/g09/l716.exe) PT270.400S Sun Dec 3 13:00:10 2017 -14.11838 -14.08651 -14.06423 -14.04299 -9.97646 -9.91600 -9.90283 -9.88841 -1.06031 -0.88179 -0.82171 -0.72295 -0.65173 -0.63026 -0.57040 -0.53709 -0.51437 -0.44423 -0.41914 -0.41199 -0.37276 -0.35133 -0.33023 -0.31651 -0.30953 -0.29838 -0.29193 -0.27044 -0.26152 -0.24842 -0.08498 -0.02795 0.03767 0.08333 0.09286 0.11676 0.12448 0.13301 0.13792 0.15404 0.15942 0.17515 0.17762 0.18743 0.21413 0.22704 0.23658 0.26393 0.26747 0.28397 0.30642 0.32320 0.32663 0.36157 0.36700 0.38799 0.40200 0.41853 0.43070 0.43905 0.46697 0.47771 0.49377 0.51771 0.52989 0.54735 0.57291 0.58187 0.61203 0.65926 0.73912 0.80262 0.82661 0.86893 0.94984 0.98120 0.99647 1.01941 1.04014 1.06807 1.10292 1.11758 1.14796 1.25364 1.27785 1.33527 1.38786 1.41477 22.41535 22.56386 22.63591 22.64962 31.27793 31.39797 31.45467 31.49598 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N C C C C H H H H H H H H -0.040856 -0.132720 -0.357867 -0.007897 -0.401546 -0.358255 0.087604 -0.677873 0.222589 0.222572 0.212024 0.226732 0.213108 0.211312 0.224085 0.356988 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N N N C C C C -0.040856 -0.132720 -0.000879 -0.007897 0.043615 0.080501 0.087604 -0.029368 0.00000 1.25635729e-01 -8.66007089e-01 -1.51896333e-01 8.97531390e+01 1.00708473e+00 6.40791456e+01 5.44136541e+00 1.42185287e+00 4.75013901e+01 -18.5840 -7.6380 -5.5550 0.0006 0.0007 0.0009 20.4965 78.0781 115.6390 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 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 18.6834 78.0091 115.6347 229.1527 304.7427 326.6595 373.0613 632.6355 694.7540 717.8792 737.5475 776.3115 858.6054 890.7487 920.0681 952.8493 1007.9396 1042.9839 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