Gaussian 09 GINC-KIMIK2027 CBGUSER 000066171 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 88.0669 0 1 AuxInfo=1/0/N:7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:13NN2C3C3C3C3C3HHHHHH/rB:;s1;s1s2;s2s3;s1;s6;s3;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14333.inp" -scrdir="/scratch/" chk=000066171.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 000066171 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 5 6 6 7 7 3 4 6 4 5 5 8 9 10 7 11 12 13 1.3664 1.3673 1.3801 1.3145 1.3724 1.3751 1.0818 1.082 1.0802 1.3387 1.0879 1.0853 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 1 1 5 1 1 2 2 2 3 1 1 7 6 6 12 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 4 6 6 5 5 8 8 2 9 9 3 10 10 7 11 11 12 13 13 107.4419 126.2582 126.3 104.7573 104.8374 123.0207 132.1419 111.7998 123.7743 124.4258 111.1637 121.2934 127.5429 128.0057 114.5663 117.428 119.8815 122.9804 117.1381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 3 3 6 6 3 3 4 4 5 5 4 4 1 1 8 8 1 1 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 6 3 3 3 3 4 4 4 4 6 6 6 6 4 4 5 5 5 5 5 5 7 7 7 7 5 8 5 8 2 9 2 9 7 11 7 11 1 9 3 10 2 10 2 10 12 13 12 13 -0.0178 179.9965 -179.9987 0.0156 -0.0053 -179.9912 179.9756 -0.0103 179.9954 -0.0029 0.018 -179.9803 0.0259 -179.9882 -0.0378 179.9922 0.0347 -179.9976 -179.9814 -0.0138 179.9947 0.0023 -0.007 -179.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1461 LenP2D= 5745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.93D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01955 0.02076 0.02198 0.02239 0.02329 0.02345 0.02446 0.02457 0.02899 0.02899 0.11920 0.16000 0.16000 0.16003 0.16024 0.16212 0.21081 0.23195 0.24127 0.29431 0.35075 0.35365 0.35613 0.35758 0.35882 0.36300 0.43099 0.44843 0.48515 0.49939 0.51006 0.58465 0.63882 RFO step: Lambda=-3.14434314D-06. 1 2 3 0.00122823 0.00000138 0.00000000 0.00000124 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.66657 2.65527 2.68300 2.54063 2.66412 2.62971 2.05425 2.05237 2.05443 2.56162 2.07026 2.06466 2.06778 1.85616 2.17809 2.24894 1.84001 1.85110 2.12643 2.30565 1.94927 2.14879 2.18512 1.92824 2.11502 2.23993 2.20321 1.97692 2.10305 2.08240 2.15623 2.04456 0.00026 -3.14156 -3.14132 0.00004 0.00014 3.14149 -3.14146 -0.00012 -3.14146 0.00011 0.00014 -3.14147 -0.00048 3.14137 0.00065 -3.14135 -0.00057 3.14148 3.14129 0.00014 3.14158 0.00000 0.00001 -3.14157 0.00013 -0.00072 0.00028 -0.00048 0.00021 -0.00038 -0.00004 -0.00001 -0.00006 -0.00002 -0.00008 -0.00011 -0.00009 -0.00008 -0.00018 0.00026 0.00004 0.00010 -0.00016 0.00007 0.00020 -0.00008 -0.00012 -0.00027 -0.00009 0.00036 0.00008 -0.00016 0.00008 0.00020 -0.00022 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00004 -0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00059 -0.00061 0.00056 -0.00016 0.00053 -0.00128 -0.00021 0.00005 0.00004 -0.00041 -0.00039 0.00001 -0.00035 -0.00043 -0.00040 0.00083 0.00062 0.00091 -0.00099 0.00008 -0.00019 -0.00044 0.00063 -0.00092 -0.00021 0.00114 -0.00070 -0.00092 0.00162 0.00037 -0.00068 0.00031 0.00012 0.00001 0.00009 -0.00002 0.00006 -0.00005 0.00009 -0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00020 -0.00010 0.00028 0.00010 -0.00025 -0.00005 -0.00012 0.00007 -0.00001 0.00000 0.00000 0.00001 0.00005 -0.00104 0.00053 -0.00085 0.00052 0.00007 0.00012 -0.00007 -0.00026 0.00025 0.00004 -0.00033 0.00003 -0.00026 -0.00078 0.00104 -0.00070 -0.00018 -0.00055 0.00072 0.00107 -0.00003 -0.00104 0.00007 -0.00141 0.00134 0.00056 -0.00057 0.00001 0.00120 -0.00114 -0.00005 -0.00093 -0.00007 -0.00080 0.00005 -0.00047 0.00039 -0.00061 0.00025 -0.00018 -0.00011 -0.00002 0.00005 0.00164 0.00076 -0.00225 -0.00083 0.00197 0.00042 0.00100 -0.00055 0.00008 0.00001 0.00001 -0.00006 0.00063 -0.00165 0.00109 -0.00100 0.00105 -0.00121 -0.00009 -0.00002 -0.00021 -0.00017 -0.00035 -0.00033 -0.00032 -0.00069 -0.00118 0.00187 -0.00008 0.00074 -0.00154 0.00080 0.00088 -0.00047 -0.00041 -0.00085 -0.00163 0.00248 -0.00014 -0.00149 0.00163 0.00157 -0.00182 0.00026 -0.00081 -0.00007 -0.00071 0.00003 -0.00042 0.00034 -0.00052 0.00024 -0.00015 -0.00009 -0.00003 0.00003 0.00144 0.00066 -0.00197 -0.00073 0.00173 0.00037 0.00088 -0.00048 0.00007 0.00001 0.00001 -0.00005 2.66720 2.65362 2.68409 2.53963 2.66517 2.62850 2.05416 2.05234 2.05422 2.56146 2.06992 2.06433 2.06746 1.85546 2.17691 2.25081 1.83993 1.85184 2.12489 2.30645 1.95015 2.14832 2.18471 1.92740 2.11339 2.24240 2.20308 1.97543 2.10467 2.08396 2.15441 2.04481 -0.00055 3.14156 3.14115 0.00007 -0.00027 -3.14136 3.14121 0.00012 3.14157 0.00002 0.00011 -3.14144 0.00096 -3.14115 -0.00132 3.14110 0.00116 -3.14134 -3.14102 -0.00034 -3.14153 0.00002 0.00002 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000722 0.000171 0.004148 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.425948e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 5 6 6 7 7 3 4 6 4 5 5 8 9 10 7 11 12 13 1.4111 1.4051 1.4198 1.3444 1.4098 1.3916 1.0871 1.0861 1.0872 1.3556 1.0955 1.0926 1.0942 -DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 3 4 4 1 1 5 1 1 2 2 2 3 1 1 7 6 6 12 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 4 6 6 5 5 8 8 2 9 9 3 10 10 7 11 11 12 13 13 106.3499 124.7953 128.8548 105.4245 106.0604 121.8354 132.1042 111.6849 123.1168 125.1983 110.4802 121.1814 128.3383 126.2349 113.2694 120.4958 119.3126 123.543 117.1444 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 4 4 6 6 3 3 6 6 3 3 4 4 5 5 4 4 1 1 8 8 1 1 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 3 3 3 3 4 4 4 4 6 6 6 6 4 4 5 5 5 5 5 5 7 7 7 5 8 5 8 2 9 2 9 7 11 7 11 1 9 3 10 2 10 2 10 12 13 12 0.015 180.002 180.0154 0.0024 0.0082 -180.0061 180.0077 -0.0066 180.0074 0.0063 0.008 -179.9931 -0.0274 -180.0127 0.0372 180.0136 -0.0324 -180.0067 -180.0175 0.0082 -180.0006 0.0003 0.0006 -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 88.0669 AuxInfo=1/0/N:7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:13NN2C3C3C3C3C3HHHHHH/rB:;s1;s1s2;s2s3;s1;s6;s3;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 2.220882 0.000000 1.366445 2.266538 0.000000 1.367271 1.314523 2.203770 0.000000 2.172642 1.372447 1.375090 2.128541 0.000000 1.380108 3.547399 2.450008 2.451196 3.519815 0.000000 2.443803 4.295782 3.704986 3.014228 4.600476 1.338732 0.000000 2.156066 3.328128 1.081818 3.238464 2.248882 2.779831 4.117704 0.000000 2.164449 2.122901 3.241844 1.081954 3.178993 2.793920 2.851200 4.232821 0.000000 3.228068 2.142515 2.206300 3.155909 1.080152 4.543543 5.667434 2.759688 4.165400 0.000000 2.082452 4.292851 2.642936 3.369419 3.939973 1.087890 2.077843 2.522208 3.850962 4.849046 0.000000 3.400451 5.362417 4.551519 4.093132 5.573008 2.101815 1.085252 4.776198 3.913720 6.620551 2.380658 0.000000 2.784056 4.144793 4.146395 2.834663 4.764178 2.131984 1.083500 4.771207 2.292474 5.842976 3.068710 1.850530 0.000000 8.1881423 2.1420429 1.6978739 -9.91430 -9.91010 -0.97523 -0.84592 -0.72495 -0.68363 -0.60736 -0.56031 -0.52299 -0.48489 -0.43164 -0.42108 -0.40891 -0.39284 -0.37067 -0.35334 -0.30472 -0.23197 -0.21586 -0.21046 -0.06325 0.01374 0.02408 0.08381 0.09183 0.10433 0.12696 0.14651 0.15203 0.16730 0.18965 0.20023 0.23439 0.25383 0.26179 0.29507 0.30574 0.31421 0.31638 0.33780 0.34054 0.35105 0.37357 0.39753 0.41264 0.42270 0.46417 0.48832 0.49777 0.53943 0.59172 0.59580 0.61507 0.62362 0.65736 0.75217 0.79685 0.83192 0.85720 0.88941 0.90606 0.97396 1.05429 1.10901 1.14699 1.17740 1.24745 1.32645 1.38726 1.49317 22.33875 22.41057 22.48341 22.63645 22.66641 31.43576 31.52697 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 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 -14.07420 -13.98754 -9.95967 -9.94940 -9.93425 -9.91430 -9.91010 -0.97523 -0.84592 -0.72495 -0.68363 -0.60736 -0.56031 -0.52299 -0.48489 -0.43164 -0.42108 -0.40891 -0.39284 -0.37067 -0.35334 -0.30472 -0.23197 -0.21586 -0.21046 -0.06325 0.01374 0.02408 0.08381 0.09183 0.10433 0.12696 0.14651 0.15203 0.16730 0.18965 0.20023 0.23439 0.25383 0.26179 0.29507 0.30574 0.31421 0.31638 0.33780 0.34054 0.35105 0.37357 0.39753 0.41264 0.42270 0.46417 0.48832 0.49777 0.53943 0.59172 0.59580 0.61507 0.62362 0.65736 0.75217 0.79685 0.83192 0.85720 0.88941 0.90606 0.97396 1.05429 1.10901 1.14699 1.17740 1.24745 1.32645 1.38726 1.49317 22.33875 22.41057 22.48341 22.63645 22.66641 31.43576 31.52697 0.59295 0.00001 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 -0.09888 0.07069 0.02124 -0.02870 -0.01151 -0.01196 0.02883 -0.01711 -0.01203 0.00000 0.00456 -0.00441 0.02039 0.00794 0.00001 0.00002 -0.01620 0.00000 0.00000 0.00000 -0.00003 -0.03036 0.00685 0.02395 0.05703 -0.01890 -0.01959 -0.04082 -0.00489 -0.00458 -0.00001 -0.00474 0.00441 0.00000 -0.00093 -0.00235 -0.00002 -0.00190 0.05528 -0.00005 0.02056 -0.04104 0.00000 0.00061 0.01473 -0.02313 0.01806 0.00296 0.00000 -0.00413 -0.00006 -0.02091 0.00591 0.01268 0.00059 0.01097 0.00616 -0.00307 0.01436 0.02121 -0.02372 -0.00562 -0.02792 -0.06902 0.00375 -0.03388 0.09445 -0.06329 -0.01075 -0.00094 -0.00569 0.01066 -0.00027 -1.71163 0.41609 0.44313 0.00002 0.00003 0.00000 0.00001 -0.00004 0.00001 -0.12687 0.09138 0.02768 -0.03752 -0.01507 -0.01563 0.03801 -0.02257 -0.01592 -0.00001 0.00609 -0.00581 0.02695 0.01048 0.00001 0.00003 -0.02160 0.00000 0.00001 -0.00001 -0.00004 -0.03961 0.00792 0.03073 0.07487 -0.02512 -0.02568 -0.05397 -0.00657 -0.00605 -0.00001 -0.00560 0.00621 0.00000 -0.00003 -0.00328 -0.00003 -0.00060 0.07638 -0.00007 0.02767 -0.05826 0.00001 0.00164 0.01900 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0.00905 -0.00188 -0.03706 -0.01558 -0.00316 0.02023 0.10138 -0.00003 -0.02558 0.09697 0.00848 -0.10577 0.00002 0.00000 -0.00591 0.00001 0.00000 -0.00009 -0.00002 -0.10915 -1.07140 0.22739 0.37767 -0.47906 -0.56909 -0.34961 0.48634 -0.73497 -0.00029 -0.33866 -0.20435 -0.00012 0.31035 -0.13234 -0.00032 0.88994 -0.76333 0.00134 1.21844 0.15341 -0.00083 -1.06959 -0.93075 2.53116 -0.98019 -1.64544 -0.00045 -0.26564 -0.00112 -0.51629 -0.33978 0.12850 0.53021 -0.13087 0.77533 -0.83579 -0.96119 0.14425 -0.99932 2.37536 -0.10031 0.88041 0.20728 2.31697 1.95042 -1.14349 -0.05471 -0.01232 0.06982 -0.10606 -0.06178 0.07447 -0.11187 -0.00014 -0.00002 -0.00035 -0.00017 -0.00020 -0.00012 -0.00035 0.00589 -0.01168 0.06014 -0.03938 -0.09566 -0.00539 -0.02299 0.17306 0.00079 0.00000 0.07576 0.00861 0.07815 0.21629 -0.00003 -0.00002 0.01646 0.00001 0.00000 0.00001 0.00002 0.07510 -0.01283 0.04196 -0.05973 0.04605 0.00062 0.03471 -0.07450 -0.10531 -0.00009 -0.12118 0.09771 0.00003 -0.02211 -0.02225 0.00010 0.05670 -0.03903 0.00000 0.01901 0.01761 -0.00007 -0.13829 0.10522 -0.09930 0.03212 -0.00337 -0.00005 0.07319 -0.00011 -0.00510 -0.01083 0.01363 0.06619 -0.15003 -0.25215 0.09548 0.18322 -0.36295 0.38934 0.37218 -0.69013 0.09464 -1.02736 0.49395 0.26014 -0.18563 0.03051 0.00077 0.00158 0.00086 0.00388 0.00859 -0.00008 0.00222 -0.00040 0.00111 0.00194 0.00155 -0.00009 0.00147 -0.01970 -0.00043 0.00728 -0.00991 -0.03661 -0.00030 -0.00221 0.08249 0.02167 -0.00001 0.04547 0.00080 0.05815 0.14045 -0.00003 -0.00005 0.04129 0.00002 0.00001 -0.00002 0.00006 0.76309 -0.50888 0.19687 -0.34433 0.18385 -0.05320 -0.03013 -0.50036 -1.35075 -0.00079 -1.35651 0.90012 0.00045 0.05030 -0.59933 0.00086 -0.28201 0.25514 -0.00084 -0.69852 0.09372 0.00031 0.18387 1.28768 -2.34070 0.93075 1.81054 0.00027 0.55009 -0.00029 0.26438 0.12011 0.16013 -0.56283 0.38078 0.27465 -0.10462 -0.75734 0.72924 -0.40729 -0.83718 1.37154 -0.25835 2.33192 -1.99759 -1.83593 1.12749 -0.10555 -0.01253 -0.06267 0.02858 -0.03818 -0.11793 0.05135 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.15912 0.83105 0.84731 0.61725 1.01823 1.01891 1.10975 0.04693 0.03184 0.39712 1.15978 0.83032 0.89174 0.73897 1.02849 1.04992 0.85279 0.08082 0.12937 0.28975 1.17427 0.81430 0.76128 0.41278 0.85683 0.92277 0.86369 -0.00989 0.13965 0.25978 1.17427 0.81432 0.77477 0.40078 0.88695 0.88211 0.85885 0.12115 0.10181 0.21368 1.17432 0.81424 0.76329 0.47902 0.96682 0.84215 0.82441 0.15950 0.08006 0.24279 1.17434 0.81439 0.77120 0.32797 0.84429 0.97786 0.80344 -0.02180 0.06844 0.23112 1.17433 0.81436 0.74726 0.58578 0.93866 0.93781 0.77699 0.17222 0.15042 0.27584 0.51247 0.22009 0.51530 0.22822 0.51764 0.22525 0.51849 0.25674 0.51340 0.25493 0.51666 0.25567 2.9945 -2.1277 0.0001 3.6734 -40.9519 -37.6089 -45.1128 4.7266 -0.0009 0.0019 0.2727 3.6156 -3.8883 4.7266 -0.0009 0.0019 5.9179 -5.3066 0.0002 8.0554 -12.5398 0.0019 -4.8244 1.0212 -0.0003 0.0017 -628.3035 -190.4700 -48.4041 15.6463 -0.0038 4.9077 0.0036 0.0048 -0.0024 -156.4095 -140.7408 -48.7633 0.0061 0.0004 -4.4403 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:13NN2C3C3C3C3C3HHHHHH/rB:;s1;s1s2;s2s3;s1;s6;s3;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 2.275499 0.000000 1.411086 2.301490 0.000000 1.405107 1.344444 2.254279 0.000000 2.239230 1.409793 1.391582 2.191637 0.000000 1.419781 3.652974 2.508674 2.548167 3.613661 0.000000 2.475588 4.404905 3.772347 3.102536 4.704273 1.355553 0.000000 2.188860 3.369930 1.087061 3.290243 2.268639 2.805174 4.159005 0.000000 2.195760 2.161100 3.295992 1.086065 3.247736 2.895815 2.953183 4.287043 0.000000 3.303341 2.180941 2.235014 3.222678 1.087157 4.641941 5.777011 2.795186 4.238419 0.000000 2.108300 4.364844 2.662171 3.447868 3.986558 1.095536 2.131896 2.506169 3.945654 4.897153 0.000000 3.442705 5.478054 4.625562 4.189240 5.680829 2.116931 1.092572 4.823318 4.023449 6.733448 2.446420 0.000000 2.809103 4.253847 4.214689 2.911086 4.873235 2.161956 1.094223 4.817231 2.388191 5.959475 3.126602 1.865989 0.000000 7.8695686 2.0416312 1.6210708 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1457 LenP2D= 5692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.12D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -303.067079002202 -303.072523882238 -0.005444880037 -303.156091132414 -0.083567250176 -303.170078429446 -0.013987297032 -303.177830381395 -0.007751951950 -303.178759860429 -0.000929479033 -303.178771951841 -0.000012091412 -303.178775406839 -0.000003454998 -303.178782319317 -0.000006912478 -303.178782291693 0.000000027625 -303.178782389044 -0.000000097351 -303.178782401006 -0.000000011963 -303.178782405307 -0.000000004301 -303.178782405479 -0.000000000172 -303.178782405484 -0.000000000005 -303.178782405487 -0.000000000003 -303.178782405 16 3.023604770405e+02 -1.257651845482e+03 3.758573362607e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17810781e+00 -8.37082485e-01 4.98973034e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 7 7 6 6 6 6 6 1 1 1 1 1 1 0.020914867 0.007069582 -0.000017242 -0.025175502 0.020963421 0.000071263 -0.011679489 -0.027194496 0.000048406 0.016548786 0.034001127 -0.000029092 -0.030488343 -0.021180456 -0.000075976 0.019931038 -0.021258484 -0.000004737 0.008931327 0.011158518 0.000009398 0.000642513 -0.002674375 0.000004975 0.002648807 0.001585846 -0.000003536 -0.004936134 -0.001967744 -0.000001073 -0.001809007 -0.006629071 0.000001005 0.004024408 -0.001674489 -0.000004679 0.000446730 0.007800621 0.000001288 0.034001127 0.012880901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -303.186422809394 -303.186436990967 -0.000014181572 -303.186434908344 0.000002082623 -303.186438497682 -0.000003589339 -303.186438633955 -0.000000136272 -303.186438649521 -0.000000015566 -303.186438650120 -0.000000000600 -303.186438650508 -0.000000000387 -303.186438650519 -0.000000000012 -303.186438650520 0.000000000000 -303.186438651 10 3.017729247894e+02 -1.245397104903e+03 3.701571443644e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 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= 3403 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 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 -14.075545 -13.993605 -9.965910 -9.956318 -9.940020 -9.921523 -9.915205 -0.946842 -0.827619 -0.714303 -0.677257 -0.597500 -0.550076 -0.519340 -0.480417 -0.430846 -0.405425 -0.403297 -0.386950 -0.372317 -0.356677 -0.297731 -0.228105 -0.217270 -0.210556 -0.067222 0.004302 0.014142 0.077462 0.086957 0.100269 0.113202 0.136757 0.144477 0.162356 0.181022 0.194223 0.236419 0.248815 0.254256 0.296071 0.297060 0.302107 0.317669 0.318787 0.339073 0.349091 0.365683 0.381403 0.411841 0.418090 0.430916 0.474940 0.479997 0.507818 0.576201 0.588017 0.610484 0.610876 0.650941 0.738695 0.786555 0.820887 0.848636 0.889840 0.906194 0.977717 1.045054 1.102588 1.137271 1.172131 1.233383 1.311656 1.375188 1.478873 22.329084 22.399874 22.462939 22.618999 22.648910 31.429051 31.514845 22.045177 22.047800 15.958086 15.955870 15.956227 15.955844 15.956475 1.828555 1.989213 1.742219 1.733997 1.668494 1.555563 1.353790 1.304354 1.238831 1.384789 1.224898 1.477609 1.404336 1.199983 1.263178 1.407711 1.930670 1.302793 1.444376 1.636556 1.813884 1.214153 1.282447 1.334170 1.740556 1.396501 1.286164 1.225132 1.472037 1.038285 1.294261 1.185725 1.156304 1.363801 1.896393 1.268154 1.388087 2.392333 1.344310 1.420572 1.559640 2.341058 1.478463 1.651499 3.000889 2.958033 1.367813 2.613857 2.884162 2.093236 2.171549 2.458235 1.977290 2.633058 2.854443 2.467893 2.866802 2.660218 2.809227 2.643236 2.946450 2.623157 2.687449 2.929922 2.846674 2.973690 3.575442 3.713021 57.393709 57.399834 57.399436 57.396331 57.399344 80.073784 80.069700 3.017729247894D+02 PT156.900S 2017-05-31T00:45:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C H H H H H H -0.077511 -0.051947 -0.195460 -0.228688 -0.346609 0.008756 -0.573675 0.267437 0.256479 0.257103 0.224770 0.231674 0.227670 0.00000 -9.92152 -9.91521 -0.94684 -0.82762 -0.71430 -0.67726 -0.59750 -0.55008 -0.51934 -0.48042 -0.43085 -0.40542 -0.40330 -0.38695 -0.37232 -0.35668 -0.29773 -0.22810 -0.21727 -0.21056 -0.06722 0.00430 0.01414 0.07746 0.08696 0.10027 0.11320 0.13676 0.14448 0.16236 0.18102 0.19422 0.23642 0.24881 0.25426 0.29607 0.29706 0.30211 0.31767 0.31879 0.33907 0.34909 0.36568 0.38140 0.41184 0.41809 0.43092 0.47494 0.48000 0.50782 0.57620 0.58802 0.61048 0.61088 0.65094 0.73870 0.78656 0.82089 0.84864 0.88984 0.90619 0.97772 1.04505 1.10259 1.13727 1.17213 1.23338 1.31166 1.37519 1.47887 22.32908 22.39987 22.46294 22.61900 22.64891 31.42905 31.51485 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 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-0.60971 0.36070 0.39767 -0.29987 0.65005 0.74047 -0.50184 -0.83936 -1.30884 -0.23453 2.43619 -1.99044 -1.53321 1.02628 -0.10749 -0.01031 -0.05002 0.01925 -0.03779 -0.11241 0.05039 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.15924 0.83104 0.84247 0.67090 0.99263 0.99446 1.10179 0.08000 0.06236 0.40862 1.15989 0.83026 0.89567 0.77370 1.01183 1.02619 0.84812 0.10193 0.14705 0.29903 1.17436 0.81433 0.76288 0.42188 0.84307 0.90731 0.85343 -0.00775 0.12875 0.26781 1.17437 0.81437 0.77712 0.41034 0.86808 0.86936 0.84525 0.10287 0.09638 0.22481 1.17439 0.81429 0.76307 0.49487 0.95660 0.82751 0.81570 0.15355 0.07180 0.24993 1.17443 0.81441 0.77260 0.35789 0.82239 0.96544 0.79792 -0.02077 0.06048 0.23604 1.17436 0.81439 0.74743 0.59465 0.93195 0.93066 0.77221 0.16925 0.14312 0.27934 0.51066 0.22853 0.51247 0.23218 0.51312 0.23256 0.51442 0.26189 0.50999 0.26303 0.51109 0.26394 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C H H H H H H -0.143507 -0.093672 -0.166084 -0.182944 -0.321715 0.019176 -0.557360 0.260808 0.255350 0.254315 0.223682 0.226986 0.224965 0.00000 1.19607436e+00 -8.31825563e-01 -2.53726181e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0401 -2.1143 -0.0006 3.7030 -40.7208 -37.2736 -45.6195 5.0254 0.0015 0.0001 0.4839 3.9310 -4.4149 5.0254 0.0015 0.0001 7.0888 -5.4476 -0.0035 8.7490 -13.5798 -0.0075 -4.6176 0.9147 -0.0020 0.0029 -654.1288 -195.4931 -49.4274 20.8343 0.0213 6.1650 -0.0087 0.0162 -0.0108 -162.5114 -147.4662 -50.3771 -0.0021 0.0082 -4.1152 0 -303.1864387 4.555E-9 3.052E-4 0.359738,2.9226183,-3.2823563,3.7362276,0.0010884,0.0000701 C01 [X(C5H6N2)] 1.1960744 -0.8318256 -0.0002537 @ -0.000228644 0.000930657 0.000004756 0.000589983 0.000342678 -0.000078144 -0.000436193 0.000304269 -0.000047473 -0.000340033 -0.000900457 0.000039424 0.000100760 -0.000840009 0.000074605 0.000291008 -0.000043031 0.000004930 0.000264615 -0.000160410 0.000000035 0.000104882 0.000058182 -0.000005470 -0.000025777 -0.000003290 0.000003379 -0.000018331 0.000223679 0.000005595 -0.000125723 0.000056098 -0.000000073 -0.000075794 0.000128679 -0.000001002 -0.000100754 -0.000097044 -0.000000562 88.0669 AuxInfo=1/0/N:7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:13NN2C3C3C3C3C3HHHHHH/rB:;s1;s1s2;s2s3;s1;s6;s3;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000066171 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H6N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 88.0669 0 1 AuxInfo=1/0/N:7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:13NN2C3C3C3C3C3HHHHHH/rB:;s1;s1s2;s2s3;s1;s6;s3;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14671.inp" -scrdir="/scratch/" chk=000066171-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 000066171 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 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 (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| 0.000958 0.000318 0.005355 0.001577 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.019382e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 270.2805795182 82 192 82 25 25 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:13NN2C3C3C3C3C3HHHHHH/rB:;s1;s1s2;s2s3;s1;s6;s3;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 2.275500 0.000000 1.411086 2.301491 0.000000 1.405107 1.344444 2.254279 0.000000 2.239230 1.409794 1.391583 2.191637 0.000000 1.419781 3.652974 2.508674 2.548167 3.613661 0.000000 2.475588 4.404905 3.772347 3.102536 4.704273 1.355553 0.000000 2.188860 3.369930 1.087061 3.290242 2.268639 2.805174 4.159005 0.000000 2.195760 2.161100 3.295992 1.086065 3.247736 2.895815 2.953183 4.287043 0.000000 3.303341 2.180941 2.235014 3.222678 1.087156 4.641941 5.777011 2.795185 4.238419 0.000000 2.108299 4.364844 2.662171 3.447868 3.986557 1.095536 2.131896 2.506169 3.945654 4.897152 0.000000 3.442705 5.478055 4.625562 4.189240 5.680829 2.116931 1.092572 4.823319 4.023450 6.733448 2.446421 0.000000 2.809103 4.253847 4.214689 2.911085 4.873235 2.161956 1.094223 4.817230 2.388191 5.959474 3.126602 1.865989 0.000000 C5H6N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:13NN2C3C3C3C3C3HHHHHH/rB:;s1;s1s2;s2s3;s1;s6;s3;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;; 7.8695674 2.0416310 1.6210707 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= 1485 NPrTT= 7668 LenC2= 1457 LenP2D= 5692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.12D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -303.080259824859 -303.070322200184 0.009937624674 -303.164701244133 -0.094379043949 -303.178921502786 -0.014220258652 -303.184763088498 -0.005841585712 -303.186378619591 -0.001615531093 -303.186402897965 -0.000024278374 -303.186407941150 -0.000005043184 -303.186436062835 -0.000028121685 -303.186436044930 0.000000017905 -303.186436113813 -0.000000068884 -303.186436121517 -0.000000007704 -303.186436126090 -0.000000004572 -303.186436126254 -0.000000000164 -303.186436126261 -0.000000000007 -303.186436126262 -0.000000000001 -303.186436126 16 3.017729510167e+02 -1.245397109232e+03 3.701571425713e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734690. IVT= 39868 IEndB= 39868 NGot= 939524096 MDV= 933692323 LenX= 933692323 LenY= 933685158 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= 3403 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6718947. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 3.39D-15 2.38D-09 XBig12= 2.21D+02 1.06D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.39D-15 2.38D-09 XBig12= 5.84D+01 2.49D+00. 39 vectors produced by pass 2 Test12= 3.39D-15 2.38D-09 XBig12= 3.99D-01 9.36D-02. 39 vectors produced by pass 3 Test12= 3.39D-15 2.38D-09 XBig12= 2.16D-04 2.45D-03. 27 vectors produced by pass 4 Test12= 3.39D-15 2.38D-09 XBig12= 1.43D-08 1.74D-05. 4 vectors produced by pass 5 Test12= 3.39D-15 2.38D-09 XBig12= 6.19D-13 1.26D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 187 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.692 -6.405 64.792 0.000 0.003 27.313 192.839 -14.131 129.366 0.001 0.005 38.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT175.300S 2017-05-31T00:46:37.000+02:00 -14.07555 -13.99360 -9.96591 -9.95631 -9.94002 -9.92152 -9.91521 -0.94684 -0.82762 -0.71430 -0.67726 -0.59750 -0.55008 -0.51934 -0.48042 -0.43085 -0.40543 -0.40330 -0.38695 -0.37232 -0.35668 -0.29773 -0.22810 -0.21727 -0.21056 -0.06722 0.00430 0.01414 0.07746 0.08696 0.10027 0.11320 0.13676 0.14448 0.16236 0.18102 0.19422 0.23641 0.24881 0.25425 0.29607 0.29706 0.30210 0.31767 0.31879 0.33908 0.34909 0.36568 0.38140 0.41184 0.41809 0.43092 0.47494 0.47999 0.50782 0.57620 0.58802 0.61048 0.61088 0.65094 0.73870 0.78655 0.82088 0.84863 0.88985 0.90619 0.97771 1.04506 1.10258 1.13727 1.17213 1.23338 1.31165 1.37518 1.47886 22.32909 22.39988 22.46294 22.61900 22.64891 31.42905 31.51485 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C H H H H H H -0.143492 -0.093661 -0.166098 -0.182939 -0.321727 0.019175 -0.557369 0.260818 0.255338 0.254318 0.223677 0.226990 0.224970 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 N N C C C C C -0.143492 -0.093661 0.094720 0.072400 -0.067409 0.242852 -0.105410 0.00000 1.17121585e+00 8.66501012e-01 2.54075083e-04 9.86918468e+01 -6.40452232e+00 6.47918479e+01 4.41278334e-04 3.06748044e-03 2.73133611e+01 -11.3174 -9.0271 -0.0008 -0.0004 0.0006 18.4671 60.0855 216.1028 235.7103 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 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 59.5623 216.1027 235.7101 486.6160 586.0140 639.6496 647.9655 704.2423 724.7506 773.8695 848.2887 874.2534 897.7712 970.1312 983.1228 1030.4019 1070.9992 1105.6898 1210.7263 1237.3345 1277.0868 1322.4765 1367.1637 1427.9075 1443.7714 1486.2144 1663.8056 3123.0584 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