Gaussian 09 GINC-KIMIK2076 CBGUSER 000015823 EM64L-G09RevD.01 21-Apr-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 211.58679999999993 0 1 AuxInfo=1/0/N:14,11,12,8,9,15,6,10,7,13,1,5,2,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:24ClN2N2N2NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s3s6;s6;s6;s2s4;s8;s9;s3s4s5;s11s12;s1s10;s8;s9;s11;s12;s14;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16309.inp" -scrdir="/scratch/" chk=000015823.chk nprocshared=4 mem=3GB #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 000015823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R21 R22 R23 R24 R25 1 2 2 3 3 4 4 5 5 5 6 6 6 8 8 9 9 10 11 11 12 12 14 15 15 15 7 10 7 13 10 13 13 23 24 7 8 9 11 16 12 17 15 14 18 14 19 20 21 22 1.7782 1.3394 1.3428 1.3393 1.3428 1.3428 1.3427 1.4121 1.0106 1.0107 1.447 1.3949 1.3949 1.3949 1.0874 1.3949 1.0873 1.4908 1.3947 1.0861 1.3948 1.0862 1.086 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 7 7 10 13 13 23 7 7 8 2 2 3 6 6 11 6 6 12 2 2 4 8 8 14 9 9 14 3 3 4 11 11 12 1 1 1 10 10 21 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 10 13 13 23 24 24 8 9 9 3 6 6 11 16 16 12 17 17 4 15 15 14 18 18 14 19 19 4 5 5 12 20 20 10 21 22 21 22 22 113.0858 113.0804 113.3747 119.4425 119.4568 121.1007 119.9906 120.0084 120.001 127.2066 116.4028 116.3906 120.0008 121.7672 118.2292 119.9921 121.778 118.2272 126.6212 116.6811 116.6977 119.9982 120.0165 119.9852 120.0036 120.0219 119.9743 126.6312 116.6925 116.6762 120.0043 120.0007 119.995 110.7122 108.017 108.0105 110.9177 110.907 108.1596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 10 10 7 7 13 13 7 7 13 13 10 10 23 23 24 24 8 8 9 9 7 7 9 9 7 7 8 8 6 6 16 16 6 6 17 17 2 2 2 4 4 4 8 8 18 18 9 9 19 19 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 7 7 10 10 7 7 13 13 10 10 13 13 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 14 14 3 6 4 15 2 6 4 5 2 15 3 5 3 4 3 4 2 3 2 3 11 16 11 16 12 17 12 17 14 18 14 18 14 19 14 19 1 21 22 1 21 22 12 20 12 20 11 20 11 20 0.0206 -179.9847 -0.0348 179.9888 -0.0107 179.9947 0.0128 179.9478 0.0367 -179.9869 -0.0245 -179.9595 -0.0132 179.9284 -179.9432 -0.0015 30.0013 -150.0034 -150.0217 29.9735 179.9873 0.5995 0.0104 -179.3775 -179.9795 0.628 -0.0026 -179.3951 -0.0136 -179.8719 179.3957 -0.4626 -0.002 -179.8714 179.4118 -0.4576 -90.0057 150.092 29.8814 90.0155 -29.8868 -150.0974 0.009 -179.9992 179.8673 -0.1409 -0.0012 -179.993 179.8683 -0.1235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5696 LenP2D= 19138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.12D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00549 0.00890 0.01517 0.01534 0.01830 0.01943 0.01994 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02167 0.02374 0.02450 0.02484 0.02663 0.04693 0.05417 0.07669 0.14441 0.15999 0.16000 0.16000 0.16000 0.16002 0.16007 0.16014 0.16212 0.20465 0.22000 0.22009 0.22646 0.23614 0.24999 0.25000 0.25008 0.25034 0.25156 0.25362 0.28607 0.33620 0.34325 0.34370 0.35122 0.35208 0.35263 0.35271 0.35401 0.40126 0.42234 0.42568 0.45834 0.45866 0.46346 0.46473 0.46494 0.46787 0.48365 0.52248 0.52543 0.56654 0.56821 0.57356 0.59814 RFO step: Lambda=-1.81077824D-06. 1 2 3 0.00150205 0.00000327 0.00000000 0.00000969 0.00000949 0.00000949 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.58897 2.60928 2.58159 2.58627 2.59530 2.57595 2.60954 2.58239 1.92208 1.92249 2.80026 2.68516 2.68503 2.66393 2.06715 2.66329 2.06728 2.83939 2.67522 2.07003 2.67619 2.07024 2.07102 2.07292 2.07298 2.01578 2.01749 1.99215 2.08232 2.07893 2.12162 2.09492 2.10073 2.08753 2.16073 2.05788 2.06458 2.09604 2.06686 2.12028 2.09623 2.06956 2.11740 2.19579 2.04670 2.04069 2.09689 2.09208 2.09421 2.09680 2.09271 2.09368 2.18432 2.05435 2.04452 2.09288 2.09542 2.09488 1.90986 1.83697 1.83640 1.94873 1.94668 1.97736 0.00175 3.14077 -0.01446 3.12239 0.00723 -3.13178 -0.00526 3.13733 0.01607 -3.12080 -0.00551 3.13510 0.00647 -3.13421 3.12152 -0.01916 0.02606 -3.11796 -3.11694 0.02223 3.14142 0.00325 0.00122 -3.13695 3.14136 -0.00121 -0.00163 3.13899 0.00009 -3.14017 3.13816 -0.00211 0.00072 -3.14151 -3.13987 0.00109 -1.55065 2.70601 0.47398 1.58663 -0.43989 -2.67192 -0.00101 -3.14133 3.13925 -0.00106 0.00061 3.14092 -3.14035 -0.00004 -0.00058 0.00006 0.00007 0.00014 0.00016 -0.00003 0.00018 -0.00015 0.00002 -0.00001 0.00008 0.00002 0.00004 0.00003 -0.00002 0.00003 -0.00003 0.00009 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00004 0.00005 -0.00005 -0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00008 0.00003 0.00003 -0.00007 -0.00005 -0.00001 -0.00004 0.00007 -0.00002 0.00011 0.00004 -0.00007 0.00003 -0.00010 0.00008 -0.00005 -0.00008 0.00005 0.00006 -0.00006 0.00009 -0.00004 -0.00006 0.00004 -0.00006 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00006 -0.00011 0.00000 0.00006 0.00001 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 -0.00013 -0.00019 -0.00011 -0.00076 0.00005 -0.00048 0.00016 0.00000 -0.00007 0.00029 0.00002 0.00004 0.00005 0.00001 0.00007 0.00001 0.00017 0.00001 -0.00006 0.00001 -0.00006 -0.00004 -0.00005 0.00004 0.00045 -0.00003 0.00026 0.00016 -0.00017 0.00004 0.00009 0.00014 -0.00023 -0.00024 0.00011 0.00014 0.00018 0.00045 -0.00062 0.00014 0.00052 -0.00066 -0.00067 0.00016 0.00052 -0.00003 0.00006 -0.00003 0.00000 0.00006 -0.00005 0.00022 -0.00041 0.00019 -0.00005 0.00004 0.00001 -0.00001 0.00073 0.00079 -0.00037 -0.00002 -0.00113 0.00001 0.00116 -0.00081 0.00150 0.00013 -0.00102 0.00050 -0.00134 0.00135 -0.00096 -0.00119 0.00065 0.00069 -0.00100 0.00178 0.00009 0.00269 0.00378 0.00294 0.00402 0.00052 0.00090 0.00027 0.00066 -0.00011 0.00025 0.00013 0.00049 -0.00042 -0.00037 -0.00083 -0.00078 -0.00040 -0.00028 -0.00077 -0.00066 -0.00124 -0.00191 -0.00029 0.00087 0.00020 0.00182 0.00016 0.00022 0.00011 0.00016 0.00025 0.00020 0.00014 0.00008 -0.00283 -0.00011 0.00027 0.00032 0.00068 -0.00002 0.00025 -0.00010 0.00001 0.00005 -0.00013 -0.00016 -0.00012 0.00014 -0.00002 0.00011 -0.00004 0.00012 0.00005 0.00008 0.00004 0.00008 0.00007 0.00021 0.00015 -0.00019 0.00006 -0.00008 -0.00030 0.00003 0.00028 -0.00008 -0.00006 0.00013 0.00008 0.00006 -0.00013 -0.00008 0.00000 0.00008 -0.00005 -0.00015 0.00021 0.00037 0.00011 -0.00047 0.00005 -0.00020 0.00014 0.00003 -0.00021 0.00017 -0.00024 0.00041 -0.00018 -0.00009 0.00002 0.00007 0.00089 0.00037 0.00026 -0.00035 -0.00065 -0.00035 -0.00102 0.00070 0.00042 0.00242 0.00047 -0.00126 0.00076 -0.00080 0.00065 -0.00135 -0.00128 0.00028 0.00075 -0.00069 0.00124 -0.00020 -0.00425 -0.00262 -0.00452 -0.00289 -0.00028 -0.00075 -0.00001 -0.00048 0.00005 -0.00002 -0.00022 -0.00029 0.00015 -0.00007 0.00063 0.00042 0.00032 0.00001 0.00040 0.00008 -0.00051 -0.00130 -0.00003 0.00131 0.00051 0.00179 -0.00005 -0.00017 0.00017 0.00004 -0.00019 -0.00006 0.00013 0.00025 -0.00314 -0.00024 0.00008 0.00021 -0.00008 0.00003 -0.00023 0.00006 0.00001 -0.00001 0.00016 -0.00014 -0.00008 0.00019 -0.00001 0.00018 -0.00003 0.00029 0.00005 0.00002 0.00005 0.00002 0.00003 0.00016 0.00019 0.00026 0.00003 0.00018 -0.00014 -0.00014 0.00031 0.00002 0.00008 -0.00010 -0.00017 0.00016 0.00001 0.00010 0.00045 -0.00055 0.00009 0.00037 -0.00045 -0.00030 0.00026 0.00005 0.00003 -0.00014 0.00011 0.00003 -0.00015 0.00012 -0.00001 0.00000 0.00001 -0.00014 0.00006 0.00009 0.00088 0.00110 0.00105 -0.00068 -0.00063 -0.00141 -0.00102 0.00186 -0.00039 0.00392 0.00060 -0.00228 0.00127 -0.00214 0.00200 -0.00230 -0.00247 0.00092 0.00144 -0.00169 0.00302 -0.00011 -0.00156 0.00116 -0.00159 0.00113 0.00023 0.00015 0.00026 0.00018 -0.00006 0.00023 -0.00009 0.00020 -0.00028 -0.00044 -0.00019 -0.00035 -0.00007 -0.00028 -0.00037 -0.00058 -0.00175 -0.00324 -0.00029 0.00218 0.00069 0.00363 0.00012 0.00004 0.00028 0.00021 0.00006 0.00013 0.00027 0.00034 3.58584 2.60904 2.58167 2.58647 2.59522 2.57599 2.60931 2.58245 1.92209 1.92248 2.80042 2.68502 2.68495 2.66411 2.06714 2.66347 2.06725 2.83967 2.67527 2.07005 2.67624 2.07026 2.07105 2.07308 2.07317 2.01603 2.01752 1.99233 2.08218 2.07879 2.12193 2.09494 2.10082 2.08743 2.16056 2.05804 2.06458 2.09614 2.06731 2.11973 2.09631 2.06993 2.11694 2.19549 2.04696 2.04074 2.09692 2.09195 2.09432 2.09683 2.09256 2.09380 2.18430 2.05435 2.04453 2.09274 2.09547 2.09497 1.91074 1.83807 1.83745 1.94805 1.94605 1.97595 0.00073 -3.14055 -0.01485 3.12632 0.00784 -3.13407 -0.00399 3.13519 0.01807 -3.12310 -0.00797 3.13602 0.00791 -3.13590 3.12454 -0.01927 0.02450 -3.11680 -3.11852 0.02336 -3.14153 0.00341 0.00148 -3.13677 3.14130 -0.00098 -0.00171 3.13919 -0.00018 -3.14061 3.13797 -0.00246 0.00064 3.14140 -3.14024 0.00051 -1.55239 2.70277 0.47369 1.58881 -0.43920 -2.66829 -0.00090 -3.14128 3.13953 -0.00086 0.00067 3.14105 -3.14009 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000576 0.000073 0.006778 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.482688e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 4 5 5 5 6 6 6 8 8 9 9 10 11 11 12 12 14 15 15 15 7 10 7 13 10 13 13 23 24 7 8 9 11 16 12 17 15 14 18 14 19 20 21 22 1.8992 1.3808 1.3661 1.3686 1.3734 1.3631 1.3809 1.3665 1.0171 1.0173 1.4818 1.4209 1.4209 1.4097 1.0939 1.4094 1.094 1.5025 1.4157 1.0954 1.4162 1.0955 1.0959 1.0969 1.097 -DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 7 7 10 13 13 23 7 7 8 2 2 3 6 6 11 6 6 12 2 2 4 8 8 14 9 9 14 3 3 4 11 11 12 1 1 1 10 10 21 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 10 13 13 23 24 24 8 9 9 3 6 6 11 16 16 12 17 17 4 15 15 14 18 18 14 19 19 4 5 5 12 20 20 10 21 22 21 22 22 115.4956 115.5939 114.1418 119.3082 119.1141 121.5597 120.0303 120.3632 119.6064 123.8005 117.9079 118.2915 120.0943 118.4222 121.4832 120.1049 118.5772 121.3179 125.8094 117.2671 116.9229 120.1432 119.8676 119.9892 120.1378 119.9034 119.9588 125.1522 117.7054 117.1424 119.9134 120.0585 120.028 109.4268 105.2506 105.2178 111.6539 111.5365 113.2941 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 10 10 7 7 13 13 7 7 13 13 10 10 23 23 24 24 8 8 9 9 7 7 9 9 7 7 8 8 6 6 16 16 6 6 17 17 2 2 2 4 4 4 8 8 18 18 9 9 19 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 7 7 10 10 7 7 13 13 10 10 13 13 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 14 3 6 4 15 2 6 4 5 2 15 3 5 3 4 3 4 2 3 2 3 11 16 11 16 12 17 12 17 14 18 14 18 14 19 14 19 1 21 22 1 21 22 12 20 12 20 11 20 11 0.1003 -180.0469 -0.8285 178.8999 0.4143 -179.4379 -0.3013 179.7557 0.9208 -178.8085 -0.3155 179.6278 0.3709 -179.5767 178.8499 -1.0978 1.493 -178.6459 -178.5872 1.2738 -180.0096 0.1864 0.07 -179.7339 179.9867 -0.0693 -0.0933 179.8508 0.0054 -179.9184 179.8032 -0.1206 0.0411 180.0049 -179.9014 0.0624 -88.8456 155.043 27.1569 90.9075 -25.204 -153.09 -0.058 -179.9847 179.8657 -0.061 0.0347 179.9614 -179.929 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 211.58679999999993 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22405 0.97383 1.01185 1.08505 0.91999 1.80163 1.79814 1.78868 0.22758 0.22788 0.22837 0.90746 0.86287 0.74606 0.93579 0.86876 0.64459 1.15972 0.83021 0.89294 0.72826 0.96413 1.10523 0.88972 -0.07458 0.24327 0.27636 1.15968 0.83029 0.88869 0.71511 1.00948 1.05347 0.90640 0.04507 0.14810 0.28447 1.15968 0.83034 0.88996 0.70845 1.13896 0.93602 0.89267 0.27083 -0.08180 0.27002 1.15910 0.83134 0.82364 0.72981 0.99737 0.96410 1.17876 0.18392 0.21008 0.51678 1.17427 0.81375 0.75901 0.41709 0.91546 0.93181 0.80356 -0.09871 -0.19847 0.17464 1.17435 0.81384 0.78724 0.31531 0.96444 0.87318 0.75327 -0.04195 0.17546 0.20890 1.17436 0.81395 0.75557 0.54567 0.94372 0.92431 0.75987 0.07974 0.14644 0.21566 1.17436 0.81395 0.75531 0.53949 0.93104 0.93468 0.76291 0.04215 0.18382 0.22235 1.17440 0.81406 0.78549 0.28672 0.90479 0.89969 0.75705 0.05702 -0.01174 0.20538 1.17437 0.81409 0.75519 0.51098 0.92688 0.92975 0.77117 -0.01698 0.14041 0.23443 1.17437 0.81410 0.75512 0.50991 0.93422 0.92222 0.77149 0.04489 0.08109 0.23177 1.17438 0.81421 0.78598 0.22391 0.90181 0.86640 0.78281 0.24325 0.06058 0.17330 1.17440 0.81411 0.75906 0.50941 0.94903 0.91174 0.75769 0.15104 -0.00675 0.21265 1.17424 0.81406 0.72427 0.86715 0.95600 0.90481 0.82193 0.22288 0.16862 0.10540 0.51546 0.21542 0.51646 0.22166 0.52023 0.24385 0.52044 0.24537 0.52041 0.24367 0.50972 0.20895 0.50934 0.20549 0.49142 0.17663 0.49121 0.17537 -0.8339 -2.8503 0.9295 3.1118 -86.0166 -82.4354 -94.9904 -9.8075 3.6588 1.9696 1.7975 5.3787 -7.1762 -9.8075 3.6588 1.9696 -132.0107 -104.7664 15.4694 -16.9043 -44.8694 18.8894 -12.2829 -13.3421 -1.0108 22.7043 -3778.2193 -1289.4127 -210.9965 -303.6367 90.4538 -338.5556 70.3438 48.2607 31.8816 -819.3287 -724.2335 -277.0123 33.1041 12.0257 -42.1691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.58679999999993 AuxInfo=1/0/N:14,11,12,8,9,15,6,10,7,13,1,5,2,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:24ClN2N2N2NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s3s6;s6;s6;s2s4;s8;s9;s3s4s5;s11s12;s1s10;s8;s9;s11;s12;s14;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.494709 0.000000 5.169576 2.425301 0.000000 3.510625 2.429720 2.444770 0.000000 5.640222 4.098076 2.344934 2.344381 0.000000 5.722386 2.453102 2.447709 4.243441 4.792376 0.000000 4.642288 1.380773 1.368593 2.761665 3.568417 1.481835 0.000000 5.804879 2.839419 3.742262 5.099122 6.054405 1.420924 2.514432 0.000000 6.979770 3.752912 2.848909 5.116687 5.032283 1.420857 2.518576 2.456160 0.000000 2.786188 1.366119 2.731839 1.363136 3.551678 3.681441 2.323079 4.204795 4.841408 0.000000 7.100777 4.249047 4.900096 6.477694 7.244519 2.452553 3.807388 1.409689 2.829780 5.614336 0.000000 8.087656 4.905343 4.258155 6.491214 6.416347 2.452335 3.809875 2.829805 1.409353 6.104526 2.451378 0.000000 4.643261 2.731541 1.373375 1.380910 1.366541 3.683332 2.320158 4.834561 4.221392 2.303219 6.103018 5.630416 0.000000 8.143795 5.107040 5.109719 7.076435 7.402327 2.833073 4.314904 2.448592 2.448682 6.430540 1.415664 1.416180 6.438681 0.000000 1.899202 2.450450 4.234241 2.443471 4.787379 4.903377 3.698899 5.100665 6.180516 1.502540 6.476938 7.355627 3.682575 7.485703 0.000000 5.050851 2.455318 4.060556 4.875960 6.233363 2.166848 2.702294 1.093887 3.437550 3.767156 2.189627 3.923414 4.915948 3.449513 4.386639 0.000000 7.211162 4.080711 2.477292 4.911208 4.350547 2.168552 2.711881 3.438730 1.093959 4.935441 3.923520 2.187649 3.796436 3.448682 6.381610 4.325509 0.000000 7.442895 4.889155 5.871287 7.237809 8.204200 3.444695 4.686223 2.173743 3.925190 6.242258 1.095413 3.444126 7.005672 2.180427 6.908277 2.526541 5.018920 0.000000 9.055546 5.879522 4.903843 7.259895 6.873582 3.444812 4.690336 3.925326 2.173917 7.011796 3.443941 1.095523 6.264936 2.180656 8.324498 5.018924 2.524185 4.349112 0.000000 9.144228 6.176592 6.180341 8.172358 8.450485 3.929010 5.410841 3.441040 3.440872 7.510812 2.181606 2.181742 7.520003 1.095937 8.527573 4.358147 4.356533 2.512129 2.511691 0.000000 2.430277 3.343036 4.755979 2.578281 4.820082 5.766053 4.462286 6.075854 6.969879 2.162702 7.461888 8.204598 3.937115 8.421886 1.096943 5.403581 7.054841 7.921748 9.132751 9.476945 0.000000 2.429824 2.591774 4.750014 3.330598 5.636263 4.921382 3.950367 4.836955 6.283579 2.161272 6.137275 7.329273 4.438113 7.270510 1.096973 3.976772 6.646031 6.425363 8.352920 8.261244 1.832577 0.000000 6.518460 4.682545 2.524485 3.270852 1.017123 4.875697 3.880630 6.236304 4.820821 4.364129 7.298996 6.136071 2.064641 7.260047 5.692590 6.581331 3.972079 8.319330 6.442081 8.258647 5.795270 6.486682 0.000000 5.649081 4.676488 3.267970 2.514679 1.017339 5.694426 4.379387 6.892413 6.025009 3.862126 8.136335 7.417061 2.062826 8.367579 4.862859 6.964000 5.366479 9.060328 7.890031 9.426650 4.683210 5.802230 1.775578 0.000000 0.8434822 0.3057510 0.2338924 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= 170 170 170 170 171 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5661 LenP2D= 18944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.31D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1064.43509762845 -1064.48816055686 -0.053062928417 -1064.64237990673 -0.154219349867 -1064.64688369282 -0.004503786090 -1064.65336034116 -0.006476648337 -1064.65384950780 -0.000489166648 -1064.65388687831 -0.000037370502 -1064.65389403963 -0.000007161321 -1064.65394020019 -0.000046160560 -1064.65394011613 0.000000084058 -1064.65394032386 -0.000000207735 -1064.65394041384 -0.000000089974 -1064.65394043276 -0.000000018916 -1064.65394043349 -0.000000000740 -1064.65394043352 -0.000000000026 -1064.65394043352 -0.000000000001 -1064.65394043 16 1.061566555411e+03 -4.505117978049e+03 1.377087111791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.28092332e-01 -1.12137782e+00 3.65691592e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.012065164 0.020659809 -0.034052486 0.008325098 0.018402459 0.003501267 -0.004663710 -0.014324867 -0.002274767 0.019343344 0.005580327 0.003479009 -0.011838108 0.030801707 0.007186208 -0.001307248 -0.000542674 0.000187345 -0.034883728 -0.001301667 -0.003437175 -0.002795617 0.017610553 -0.003858922 -0.009005820 -0.015088799 0.003495340 0.020799018 0.018684911 0.007682702 -0.002233345 0.009028539 -0.003011641 -0.005010112 -0.008269100 0.002738185 0.025223552 -0.070479340 -0.015346198 -0.013900683 0.002340169 -0.000464890 -0.001256055 -0.009088358 0.036063880 0.007320401 0.000289756 0.001010713 0.006760615 -0.002583006 -0.000399460 -0.001988816 0.005693532 -0.001913253 -0.003860956 -0.004756382 0.001750316 -0.006829922 0.001120604 -0.000173329 0.003303790 -0.003544852 -0.000985166 -0.004604596 0.002065771 -0.000108366 -0.004836943 -0.003100692 -0.001331380 0.005874676 0.000801601 0.000262069 0.070479340 0.014261594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1064.67443354888 -1064.67446894088 -0.000035391995 -1064.67446795311 0.000000987765 -1064.67446951659 -0.000001563481 -1064.67446960749 -0.000000090897 -1064.67446962920 -0.000000021713 -1064.67446963032 -0.000000001119 -1064.67446963042 -0.000000000098 -1064.67446963043 -0.000000000012 -1064.67446963043 0.000000000003 -1064.67446963 10 1.060533181172e+03 -4.465722920726e+03 1.358121130500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.51561 0.25341 0.50704 0.21257 0.50685 0.21173 0.48675 0.17464 0.48621 0.17167 Mulliken charges: 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 Cl N N N N C C C C C C C C C C H H H H H H H H H -0.054218 -0.067122 -0.093122 -0.063375 -0.573229 0.284203 0.013872 -0.347898 -0.347011 0.154537 -0.230933 -0.229647 -0.003097 -0.225307 -0.703419 0.280386 0.271846 0.230836 0.229173 0.230980 0.280392 0.281425 0.338606 0.342123 0.00000 -4.00758212e-01 -1.24046811e+00 5.75983278e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0186 -3.1530 1.4640 3.6224 -85.0423 -79.5070 -97.9559 -10.8501 6.2313 5.2735 2.4594 7.9948 -10.4542 -10.8501 6.2313 5.2735 -138.7698 -105.1397 26.2139 -12.7224 -44.7909 26.1515 -15.9604 -13.1244 14.3091 13.1654 -3924.4700 -1264.2318 -239.5636 -299.3858 192.2309 -345.1697 118.0180 92.8846 73.6453 -826.1705 -787.2679 -305.5400 82.2630 54.3585 -41.9367 0 -1064.6744696 3.506E-9 1.446E-4 1.8285078,5.9439065,-7.7724143,-8.066795,4.6328512,3.9207424 C01 [X(C10H9Cl1N4)] -0.4007582 -1.2404681 0.5759833 @ -0.000134092 -0.000192028 0.000523246 -0.000010536 0.000036674 0.000006555 -0.000135340 -0.000154553 0.000008541 0.000105636 0.000140269 0.000269942 -0.000061181 0.000097827 0.000084458 -0.000001527 -0.000015720 -0.000079330 -0.000028259 0.000077521 0.000333564 0.000010386 0.000062686 -0.000031055 -0.000057751 -0.000070840 -0.000020380 0.000030429 -0.000077134 -0.000336328 -0.000035387 -0.000026595 0.000018008 -0.000007797 0.000032292 0.000005268 0.000152292 -0.000206097 -0.000356983 -0.000016699 0.000010033 -0.000004228 0.000238702 0.000294222 -0.000623527 0.000008764 -0.000032090 0.000022197 0.000023883 0.000037181 -0.000003140 0.000009477 0.000020420 -0.000010347 0.000001060 -0.000022729 0.000012684 -0.000010912 0.000005488 -0.000000214 -0.000034142 -0.000021749 0.000066043 -0.000015721 -0.000010409 0.000083585 -0.000026731 -0.000010377 -0.000003173 -0.000004554 0.000025707 0.000034615 211.58679999999993 AuxInfo=1/0/N:14,11,12,8,9,15,6,10,7,13,1,5,2,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:24ClN2N2N2NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s3s6;s6;s6;s2s4;s8;s9;s3s4s5;s11s12;s1s10;s8;s9;s11;s12;s14;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000015823 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.58679999999993 0 1 AuxInfo=1/0/N:14,11,12,8,9,15,6,10,7,13,1,5,2,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:24ClN2N2N2NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s3s6;s6;s6;s2s4;s8;s9;s3s4s5;s11s12;s1s10;s8;s9;s11;s12;s14;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19160.inp" -scrdir="/scratch/" chk=000015823-Freq.chk nprocshared=4 mem=3GB #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 000015823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000575 0.000138 0.033731 0.007994 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.563724e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 982.3941659987 176 408 176 57 57 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.58679999999993 AuxInfo=1/0/N:14,11,12,8,9,15,6,10,7,13,1,5,2,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:24ClN2N2N2NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s3s6;s6;s6;s2s4;s8;s9;s3s4s5;s11s12;s1s10;s8;s9;s11;s12;s14;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.494709 0.000000 5.169576 2.425302 0.000000 3.510625 2.429720 2.444770 0.000000 5.640222 4.098077 2.344934 2.344381 0.000000 5.722386 2.453103 2.447709 4.243441 4.792376 0.000000 4.642288 1.380773 1.368593 2.761665 3.568417 1.481836 0.000000 5.804878 2.839418 3.742261 5.099121 6.054404 1.420923 2.514431 0.000000 6.979769 3.752912 2.848909 5.116686 5.032283 1.420856 2.518575 2.456159 0.000000 2.786187 1.366119 2.731839 1.363136 3.551679 3.681442 2.323079 4.204794 4.841408 0.000000 7.100777 4.249047 4.900097 6.477694 7.244519 2.452553 3.807389 1.409690 2.829780 5.614336 0.000000 8.087656 4.905343 4.258155 6.491213 6.416346 2.452334 3.809875 2.829805 1.409353 6.104526 2.451378 0.000000 4.643260 2.731541 1.373376 1.380909 1.366541 3.683332 2.320158 4.834560 4.221392 2.303219 6.103018 5.630416 0.000000 8.143795 5.107040 5.109719 7.076434 7.402326 2.833072 4.314904 2.448592 2.448682 6.430540 1.415664 1.416180 6.438681 0.000000 1.899202 2.450451 4.234242 2.443471 4.787379 4.903378 3.698899 5.100665 6.180515 1.502540 6.476939 7.355627 3.682574 7.485703 0.000000 5.050851 2.455317 4.060556 4.875960 6.233363 2.166848 2.702294 1.093887 3.437550 3.767156 2.189628 3.923413 4.915948 3.449513 4.386639 0.000000 7.211162 4.080711 2.477292 4.911207 4.350547 2.168551 2.711881 3.438729 1.093959 4.935441 3.923520 2.187649 3.796436 3.448681 6.381610 4.325508 0.000000 7.442895 4.889155 5.871287 7.237809 8.204200 3.444695 4.686223 2.173744 3.925190 6.242258 1.095413 3.444127 7.005672 2.180428 6.908277 2.526541 5.018920 0.000000 9.055545 5.879522 4.903843 7.259894 6.873581 3.444811 4.690336 3.925326 2.173917 7.011795 3.443941 1.095523 6.264935 2.180656 8.324498 5.018924 2.524184 4.349113 0.000000 9.144228 6.176592 6.180341 8.172357 8.450485 3.929009 5.410841 3.441040 3.440872 7.510812 2.181605 2.181742 7.520003 1.095937 8.527574 4.358147 4.356533 2.512129 2.511691 0.000000 2.430277 3.343036 4.755980 2.578282 4.820083 5.766053 4.462286 6.075853 6.969878 2.162702 7.461888 8.204598 3.937114 8.421886 1.096942 5.403581 7.054841 7.921748 9.132751 9.476945 0.000000 2.429823 2.591773 4.750014 3.330598 5.636263 4.921382 3.950367 4.836954 6.283578 2.161271 6.137276 7.329272 4.438112 7.270510 1.096973 3.976772 6.646030 6.425363 8.352920 8.261244 1.832577 0.000000 6.518460 4.682546 2.524485 3.270853 1.017123 4.875697 3.880630 6.236304 4.820822 4.364129 7.298997 6.136071 2.064642 7.260048 5.692590 6.581332 3.972080 8.319331 6.442081 8.258648 5.795271 6.486682 0.000000 5.649081 4.676489 3.267971 2.514680 1.017340 5.694427 4.379387 6.892413 6.025009 3.862127 8.136336 7.417062 2.062827 8.367579 4.862859 6.964001 5.366480 9.060329 7.890031 9.426650 4.683211 5.802230 1.775578 0.000000 C10H9ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.58679999999993 AuxInfo=1/0/N:14,11,12,8,9,15,6,10,7,13,1,5,2,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:24ClN2N2N2NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s3s6;s6;s6;s2s4;s8;s9;s3s4s5;s11s12;s1s10;s8;s9;s11;s12;s14;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8434823 0.3057511 0.2338924 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= 6328 NPrTT= 32219 LenC2= 5661 LenP2D= 18944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.31D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1064.47053769939 -1064.51304656761 -0.042508868218 -1064.66166438702 -0.148617819406 -1064.66387086324 -0.002206476219 -1064.67345428134 -0.009583418106 -1064.67439945579 -0.000945174449 -1064.67447130203 -0.000071846237 -1064.67448035009 -0.000009048057 -1064.67451899597 -0.000038645883 -1064.67451889501 0.000000100957 -1064.67451917189 -0.000000276880 -1064.67451931811 -0.000000146212 -1064.67451935190 -0.000000033792 -1064.67451935290 -0.000000001005 -1064.67451935296 -0.000000000061 -1064.67451935296 0.000000000004 -1064.67451935298 -0.000000000020 -1064.67451935 17 1.060533060927e+03 -4.465722965310e+03 1.358121219030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093507. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.04D-15 1.33D-09 XBig12= 5.18D+02 1.54D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.04D-15 1.33D-09 XBig12= 1.24D+02 2.42D+00. 72 vectors produced by pass 2 Test12= 9.04D-15 1.33D-09 XBig12= 6.17D-01 1.10D-01. 72 vectors produced by pass 3 Test12= 9.04D-15 1.33D-09 XBig12= 4.98D-04 2.55D-03. 62 vectors produced by pass 4 Test12= 9.04D-15 1.33D-09 XBig12= 1.28D-07 3.33D-05. 12 vectors produced by pass 5 Test12= 9.04D-15 1.33D-09 XBig12= 1.07D-11 3.37D-07. 2 vectors produced by pass 6 Test12= 9.04D-15 1.33D-09 XBig12= 1.76D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 364 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.799 -16.150 166.648 -4.950 -7.632 73.936 394.581 -35.538 354.488 -13.549 -25.208 126.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1023.900S 2017-04-21T21:45:34.000+02:00 -100.68628 -14.03859 -14.01676 -14.01545 -14.01011 -10.02770 -9.99571 -9.99430 -9.95894 -9.92388 -9.91694 -9.91340 -9.91266 -9.91185 -9.91075 -9.16466 -6.99099 -6.97668 -6.97629 -0.95818 -0.87875 -0.84446 -0.80549 -0.78190 -0.76352 -0.70003 -0.68145 -0.66161 -0.62135 -0.58747 -0.55629 -0.54491 -0.52298 -0.49772 -0.47286 -0.46143 -0.42727 -0.42294 -0.40619 -0.39541 -0.39222 -0.38040 -0.37783 -0.37241 -0.34974 -0.31922 -0.31876 -0.31602 -0.30546 -0.29631 -0.25283 -0.24921 -0.23536 -0.23119 -0.22688 -0.22386 -0.21972 -0.10581 -0.08203 -0.04207 -0.02463 -0.00274 0.05416 0.05841 0.09576 0.09976 0.10933 0.11681 0.12685 0.12935 0.14111 0.14657 0.15771 0.16250 0.17064 0.18268 0.19653 0.20817 0.21224 0.23398 0.23574 0.24550 0.26841 0.27154 0.27528 0.27650 0.28653 0.29854 0.30534 0.31473 0.32200 0.32817 0.33347 0.34691 0.35243 0.35737 0.36639 0.37160 0.38044 0.38621 0.38719 0.39587 0.39887 0.40592 0.41712 0.42841 0.45591 0.46652 0.47112 0.48512 0.48745 0.50049 0.51746 0.54410 0.56136 0.57547 0.58148 0.60286 0.61554 0.62473 0.63280 0.64248 0.65909 0.66705 0.68981 0.70761 0.71719 0.72809 0.74181 0.74579 0.76434 0.82587 0.85178 0.86752 0.88981 0.91134 0.91930 0.93993 0.96212 0.97207 0.99072 1.02522 1.05067 1.05846 1.12010 1.12674 1.14676 1.17967 1.19560 1.20159 1.27665 1.30190 1.34445 1.38502 1.41449 1.48586 1.51916 5.90674 5.90824 5.92592 8.67256 22.30895 22.42395 22.43750 22.49646 22.55320 22.58871 22.59813 22.67958 22.68341 22.77262 31.43325 31.48569 31.51816 31.56867 217.54520 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl N N N N C C C C C C C C C C H H H H H H H H H -0.054190 -0.067086 -0.093070 -0.063383 -0.573168 0.284214 0.013911 -0.347992 -0.347022 0.154519 -0.230905 -0.229663 -0.003155 -0.225305 -0.703515 0.280408 0.271847 0.230831 0.229186 0.230975 0.280405 0.281436 0.338593 0.342128 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N N C C C C C C C C C C -0.054190 -0.067086 -0.093070 -0.063383 0.107553 0.284214 0.013911 -0.067584 -0.075174 0.154519 -0.000074 -0.000477 -0.003155 0.005670 -0.141674 0.00000 5.85202465e-01 1.23008313e+00 4.19212919e-01 2.19798508e+02 -1.61496514e+01 1.66648099e+02 -4.95013330e+00 -7.63166859e+00 7.39357877e+01 -4.2705 -0.0017 0.0008 0.0015 2.1649 9.5718 32.5967 38.7477 78.1380 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.5730 38.6405 78.1338 99.8076 125.5308 182.4126 216.4157 247.1311 262.0679 326.4769 345.5577 404.4701 457.1126 508.4415 529.5002 553.3538 562.2707 573.5501 615.3487 621.4438 670.2121 689.5132 708.3041 738.8122 792.1969 838.8514 854.9358 866.5886 909.0474 920.0569 959.7076 988.7092 991.5592 1000.8162 1010.9428 1021.7341 1039.6108 1077.9347 1126.7447 1151.6061 1172.5124 1180.3517 1229.7157 1266.3966 1306.2781 1344.9286 1370.9228 1392.4161 1425.0812 1438.9671 1461.4066 1467.3802 1492.3983 1519.9477 1588.7339 1610.6081 1619.2031 3088.3528 3128.2493 3141.4093 3156.0740 3168.9088 3175.2089 3183.2880 3549.0267 3707.6767 8.8530 4.1258 6.6468 8.7682 4.2268 7.8876 6.5795 7.4930 2.9632 4.2141 3.9949 2.8553 3.6463 3.5419 1.2922 4.4561 1.0931 7.4579 6.7605 8.2957 6.2569 4.2936 1.7277 7.6156 2.5638 6.3028 3.8290 1.2451 11.2860 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