Gaussian 09 GINC-KIMIK2109 CBGUSER 000142859 EM64L-G09RevD.01 17-Jul-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 171.56269999999995 0 1 AuxInfo=1/0/N:9,10,5,6,12,7,8,11,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19ClNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s4;s4;s2;s2s3;s5;s6;s1s9s10;s3s7;s5;s6;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20609.inp" -scrdir="/scratch/" chk=000142859.chk nprocshared=8 mem=21GB #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 000142859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 3 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 12 11 4 7 8 8 12 5 6 9 13 10 14 12 15 16 11 17 11 18 19 1.7209 1.3826 1.3718 1.3726 1.3146 1.3725 1.3948 1.3949 1.3949 1.0846 1.395 1.0847 1.375 1.0802 1.0809 1.3949 1.0871 1.3949 1.0871 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 8 2 2 5 4 4 9 4 4 10 2 2 12 2 2 3 5 5 11 6 6 11 1 1 9 3 3 7 2 2 2 3 4 4 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 7 8 8 12 5 6 6 9 13 13 10 14 14 12 15 15 3 16 16 11 17 17 11 18 18 9 10 10 7 19 19 126.6275 126.5348 106.8376 104.7548 120.0004 119.9954 120.0042 119.9928 123.3506 116.6566 120.0029 123.3818 116.6153 105.1411 124.879 129.9799 112.1017 124.696 123.2022 120.0121 119.2413 120.7466 119.9943 119.2508 120.7549 120.0035 120.0028 119.9936 111.1648 121.2841 127.5511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 4 4 8 8 4 4 7 7 12 12 8 8 2 2 6 6 2 2 5 5 4 4 13 13 4 4 14 14 2 2 15 15 5 5 17 17 6 6 18 18 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 4 4 4 4 7 7 7 7 8 8 8 8 8 8 12 12 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 5 6 5 6 12 15 12 15 3 16 3 16 2 16 7 19 9 13 9 13 10 14 10 14 11 17 11 17 11 18 11 18 3 19 3 19 1 10 1 10 1 9 1 9 0.005 -179.933 -179.892 0.17 -179.9214 0.0996 -0.0078 -179.9869 179.8912 -0.0451 -0.0224 -179.9587 0.0423 179.9797 -0.0474 179.9788 -179.9284 0.0617 0.0095 179.9996 179.9332 -0.0366 -0.0047 -179.9745 -0.0095 -179.9865 179.9998 0.0227 0.0 179.9999 179.9718 -0.0283 0.0344 -179.9939 -179.988 -0.0163 -179.9263 0.0047 0.0504 179.9814 179.9311 0.0 -0.0688 -179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20775 LenC2= 3769 LenP2D= 13291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.76D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01921 0.02019 0.02083 0.02148 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02207 0.02298 0.02325 0.02420 0.13405 0.16000 0.16000 0.16000 0.16016 0.16034 0.16217 0.18312 0.22001 0.23327 0.23482 0.24972 0.25000 0.25005 0.27671 0.29563 0.35148 0.35173 0.35439 0.35590 0.35890 0.35972 0.36448 0.42223 0.42606 0.43987 0.46330 0.46472 0.46481 0.46851 0.48106 0.49763 0.50914 0.51686 0.63009 RFO step: Lambda=-6.12729360D-06. 1 2 0.00089662 0.00000068 0.00000069 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 3.43505 2.70857 2.66649 2.65995 2.53854 2.66126 2.68021 2.68148 2.66316 2.06600 2.66194 2.06623 2.62911 2.04986 2.05094 2.66002 2.06707 2.66109 2.06711 2.05486 2.21465 2.21887 1.84966 1.83633 2.10361 2.10269 2.07689 2.10557 2.11018 2.06743 2.10520 2.11062 2.06737 1.85336 2.14780 2.28203 1.95477 2.15504 2.17338 2.08309 2.09716 2.10293 2.08349 2.09676 2.10294 2.08552 2.08554 2.11213 1.93065 2.11664 2.23589 0.00278 -3.13882 -3.13849 0.00309 -3.14132 0.00070 0.00001 -3.14116 3.14151 0.00000 0.00018 -3.14132 -0.00028 3.14122 0.00029 -3.14158 3.14157 0.00027 0.00000 -3.14131 -3.14150 0.00031 0.00007 -3.14129 -0.00004 -3.14155 3.14127 -0.00024 -0.00010 -3.14156 3.14127 -0.00019 -0.00018 -3.14147 3.14094 -0.00035 3.14155 0.00002 -0.00012 3.14153 -3.14148 0.00005 -0.00002 3.14151 0.00068 -0.00037 -0.00015 -0.00054 -0.00093 -0.00021 -0.00006 -0.00005 0.00048 -0.00026 0.00046 -0.00025 -0.00042 -0.00007 -0.00005 -0.00042 -0.00022 -0.00037 -0.00023 -0.00013 -0.00002 0.00005 -0.00003 0.00017 0.00006 0.00007 -0.00013 0.00006 0.00009 -0.00015 0.00006 0.00007 -0.00013 -0.00005 0.00011 -0.00006 0.00008 0.00013 -0.00022 -0.00016 0.00016 0.00000 -0.00016 0.00016 0.00000 -0.00017 -0.00016 0.00033 -0.00017 -0.00005 0.00022 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00260 0.00011 0.00029 -0.00020 -0.00002 0.00028 -0.00017 -0.00008 -0.00014 -0.00013 -0.00015 -0.00015 -0.00065 -0.00019 -0.00004 -0.00061 -0.00019 -0.00061 -0.00018 0.00003 0.00034 0.00032 -0.00067 0.00013 -0.00029 -0.00024 0.00054 -0.00021 -0.00044 0.00065 -0.00016 -0.00050 0.00066 0.00081 -0.00107 0.00026 0.00028 -0.00065 0.00037 -0.00082 0.00063 0.00019 -0.00088 0.00069 0.00019 -0.00077 -0.00077 0.00153 -0.00055 -0.00023 0.00078 0.00014 0.00013 0.00008 0.00007 -0.00003 -0.00005 0.00002 0.00000 0.00008 0.00005 0.00003 0.00000 -0.00007 -0.00004 0.00008 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00007 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00144 -0.00075 -0.00033 -0.00085 -0.00165 -0.00031 0.00009 0.00003 0.00123 -0.00062 0.00120 -0.00058 -0.00043 0.00002 -0.00008 -0.00057 -0.00052 -0.00047 -0.00056 -0.00041 -0.00045 -0.00006 0.00050 0.00021 0.00036 0.00026 -0.00062 0.00047 0.00074 -0.00121 0.00042 0.00066 -0.00107 -0.00072 0.00116 -0.00044 -0.00009 0.00149 -0.00140 -0.00049 0.00067 -0.00018 -0.00044 0.00063 -0.00019 -0.00035 -0.00031 0.00067 0.00010 -0.00072 0.00061 0.00082 0.00088 0.00075 0.00081 -0.00031 0.00005 -0.00025 0.00011 -0.00040 0.00038 -0.00046 0.00032 0.00096 0.00017 -0.00113 -0.00045 0.00008 0.00014 0.00001 0.00008 -0.00004 0.00005 0.00002 0.00011 -0.00005 0.00002 -0.00011 -0.00004 -0.00002 0.00001 -0.00011 -0.00008 0.00086 0.00013 0.00045 -0.00028 0.00007 0.00005 0.00000 -0.00002 -0.00004 -0.00001 -0.00007 -0.00005 0.00404 -0.00064 -0.00004 -0.00105 -0.00168 -0.00003 -0.00008 -0.00005 0.00109 -0.00075 0.00105 -0.00074 -0.00107 -0.00017 -0.00012 -0.00119 -0.00071 -0.00108 -0.00074 -0.00038 -0.00010 0.00027 -0.00016 0.00033 0.00007 0.00001 -0.00008 0.00026 0.00030 -0.00056 0.00025 0.00016 -0.00041 0.00009 0.00010 -0.00019 0.00019 0.00084 -0.00103 -0.00131 0.00130 0.00001 -0.00131 0.00132 -0.00001 -0.00112 -0.00108 0.00220 -0.00045 -0.00094 0.00139 0.00095 0.00101 0.00083 0.00088 -0.00034 0.00001 -0.00023 0.00011 -0.00032 0.00043 -0.00043 0.00033 0.00089 0.00013 -0.00104 -0.00041 0.00008 0.00014 0.00002 0.00009 -0.00004 0.00007 0.00001 0.00012 -0.00005 0.00002 -0.00011 -0.00004 -0.00002 0.00001 -0.00013 -0.00010 0.00079 0.00011 0.00041 -0.00027 0.00008 0.00004 0.00000 -0.00003 -0.00004 -0.00001 -0.00007 -0.00004 3.43909 2.70793 2.66646 2.65890 2.53686 2.66124 2.68013 2.68143 2.66425 2.06525 2.66299 2.06549 2.62804 2.04969 2.05081 2.65883 2.06635 2.66001 2.06638 2.05449 2.21454 2.21914 1.84950 1.83667 2.10368 2.10270 2.07681 2.10583 2.11048 2.06688 2.10545 2.11078 2.06696 1.85345 2.14790 2.28184 1.95495 2.15588 2.17235 2.08179 2.09846 2.10294 2.08218 2.09808 2.10293 2.08440 2.08445 2.11433 1.93021 2.11570 2.23728 0.00374 -3.13781 -3.13766 0.00397 3.14153 0.00071 -0.00023 -3.14105 3.14118 0.00044 -0.00025 -3.14100 0.00061 3.14134 -0.00076 3.14119 -3.14153 0.00041 0.00002 -3.14123 -3.14155 0.00038 0.00009 -3.14117 -0.00009 -3.14153 3.14116 -0.00028 -0.00012 -3.14155 3.14114 -0.00028 0.00061 -3.14136 3.14135 -0.00062 -3.14155 0.00006 -0.00012 3.14150 -3.14152 0.00005 -0.00010 3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000928 0.000194 0.003033 0.000897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.718872e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 12 11 4 7 8 8 12 5 6 9 13 10 14 12 15 16 11 17 11 18 19 1.8177 1.4333 1.411 1.4076 1.3433 1.4083 1.4183 1.419 1.4093 1.0933 1.4086 1.0934 1.3913 1.0847 1.0853 1.4076 1.0938 1.4082 1.0939 1.0874 -DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-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 A28 A29 A30 A31 4 4 7 8 2 2 5 4 4 9 4 4 10 2 2 12 2 2 3 5 5 11 6 6 11 1 1 9 3 3 7 2 2 2 3 4 4 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 7 8 8 12 5 6 6 9 13 13 10 14 14 12 15 15 3 16 16 11 17 17 11 18 18 9 10 10 7 19 19 126.89 127.132 105.978 105.2142 120.5279 120.475 118.9971 120.6402 120.9045 118.4553 120.6188 120.9297 118.4515 106.1896 123.0599 130.7505 111.9999 123.4745 124.5255 119.3525 120.1584 120.4891 119.3752 120.1354 120.4894 119.4914 119.4924 121.0162 110.6183 121.2747 128.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002 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 7 7 8 8 4 4 8 8 4 4 7 7 12 12 8 8 2 2 6 6 2 2 5 5 4 4 13 13 4 4 14 14 2 2 15 15 5 5 17 17 6 6 18 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 4 4 4 4 7 7 7 7 8 8 8 8 8 8 12 12 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 5 6 5 6 12 15 12 15 3 16 3 16 2 16 7 19 9 13 9 13 10 14 10 14 11 17 11 17 11 18 11 18 3 19 3 19 1 10 1 10 1 9 1 0.1594 -179.8413 -179.8222 0.1771 180.0156 0.0399 0.0003 -179.9753 179.995 0.0003 0.0103 -179.9845 -0.0163 179.9784 0.0164 180.0006 -180.001 0.0154 -0.0003 -179.9839 -179.995 0.018 0.0043 -179.9828 -0.0023 -179.9978 179.9817 -0.0138 -0.0057 -179.9981 179.9817 -0.0107 -0.0103 -179.9932 179.9628 -0.0201 -180.0023 0.0009 -0.0068 179.9964 -179.9938 0.0031 -0.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 171.56269999999995 AuxInfo=1/0/N:9,10,5,6,12,7,8,11,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19ClNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s4;s4;s2;s2s3;s5;s6;s1s9s10;s3s7;s5;s6;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.893271 0.000000 8.020989 2.229313 0.000000 4.510708 1.382563 3.558225 0.000000 4.000118 2.405265 4.617674 1.394783 0.000000 4.000064 2.405328 4.192534 1.394926 2.416011 0.000000 6.801453 1.371830 2.266539 2.460999 2.900385 3.705702 0.000000 6.800364 1.372570 1.314576 2.460657 3.705759 2.898948 2.203789 0.000000 2.703340 3.678728 5.907745 2.415820 1.394865 2.789618 4.294604 4.874372 0.000000 2.703316 3.678971 5.581916 2.416152 2.789950 1.394965 4.874963 4.293297 2.416010 0.000000 1.720879 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74381 1.22405 0.97433 1.00993 1.08810 0.92279 1.78296 1.80367 1.80236 0.22825 0.22681 0.22757 0.67940 0.94009 0.91625 0.51545 0.94876 0.96144 1.15911 0.83099 0.83901 0.66197 1.01376 1.01529 1.11529 0.05774 0.06429 0.40888 1.15977 0.83032 0.89112 0.73805 1.07295 1.00415 0.85568 0.15552 0.04376 0.29057 1.17426 0.81411 0.76948 0.22964 0.83357 0.96792 0.83062 -0.07588 -0.25746 0.19028 1.17429 0.81409 0.75078 0.51937 0.93108 0.93441 0.78969 0.06455 0.12481 0.24416 1.17428 0.81408 0.75049 0.52846 0.93169 0.93497 0.78856 0.04747 0.11668 0.24073 1.17425 0.81426 0.75947 0.41291 0.88873 0.89379 0.86576 -0.00322 0.11781 0.25803 1.17426 0.81428 0.77430 0.40779 0.85393 0.91640 0.85729 0.12814 0.10488 0.21730 1.17435 0.81403 0.75220 0.52318 0.92853 0.93441 0.76920 0.02685 0.06715 0.22296 1.17435 0.81404 0.75255 0.52079 0.92784 0.93548 0.76903 0.02121 0.07529 0.22299 1.17434 0.81399 0.75254 0.61417 0.79899 0.96635 0.84383 -0.06533 0.03318 0.25231 1.17432 0.81420 0.76154 0.49779 0.95732 0.85624 0.81862 0.15415 0.08956 0.24060 0.51919 0.24018 0.51859 0.24115 0.51439 0.23222 0.51711 0.22944 0.51530 0.22698 0.51518 0.22666 0.51780 0.22484 1.9445 1.3545 -0.0025 2.3698 -94.4128 -65.1445 -80.5105 -6.9040 0.0105 0.0036 -14.3902 14.8781 -0.4879 -6.9040 0.0105 0.0036 -59.9661 0.4518 -0.0131 -21.2749 32.8107 -0.0482 -28.7246 -1.2975 -0.0132 0.0121 -3768.7450 -406.2952 -86.5512 -138.5942 0.1734 1.2905 0.0066 -0.0702 0.0013 -640.4553 -621.6481 -104.4874 0.0516 -0.0082 5.7124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.56269999999995 AuxInfo=1/0/N:9,10,5,6,12,7,8,11,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19ClNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s4;s4;s2;s2s3;s5;s6;s1s9s10;s3s7;s5;s6;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.073176 0.000000 8.255579 2.280903 0.000000 4.639865 1.433311 3.661963 0.000000 4.105993 2.476128 4.739697 1.418308 0.000000 4.105963 2.476057 4.323053 1.418980 2.444653 0.000000 7.011930 1.411048 2.301904 2.544315 3.002225 3.811749 0.000000 7.012924 1.407587 1.343338 2.543901 3.809795 3.004350 2.250737 0.000000 2.793720 3.767563 6.048324 2.456631 1.409285 2.824560 4.411104 4.997897 0.000000 2.794199 3.766861 5.726155 2.456393 2.824121 1.408638 4.998209 4.412525 2.450951 0.000000 1.817748 4.255428 6.448074 2.822117 2.431516 2.431726 5.226002 5.226772 1.407622 1.408187 0.000000 8.246420 2.240847 1.408280 3.637944 4.341810 4.686241 1.391266 2.186488 5.741666 6.006377 6.435588 0.000000 4.949992 2.724080 4.794933 2.190816 1.093281 3.444616 2.692567 4.131647 2.156292 3.917189 3.413686 4.083072 0.000000 4.949944 2.724174 4.031268 2.191790 3.444787 1.093401 4.135217 2.696737 3.917741 2.155768 3.413999 4.714344 4.364862 0.000000 6.892065 2.199468 3.363662 2.872989 2.787153 4.273994 1.084737 3.291114 4.142327 5.261100 5.195652 2.254446 2.106375 4.814912 0.000000 6.903835 2.201003 2.152926 2.881227 4.280968 2.798845 3.293945 1.085308 5.270770 4.153946 5.207002 3.239770 4.819272 2.119290 4.293482 0.000000 2.928189 4.648940 6.914661 3.447194 2.175199 3.918402 5.066225 5.954236 1.093844 3.441893 2.177227 6.444562 2.479790 5.011555 4.585918 6.308633 0.000000 2.928776 4.648082 6.410128 3.447004 3.917989 2.174392 5.955012 5.068402 3.441831 1.093870 2.177762 6.859159 5.011030 2.478769 6.299470 4.597796 4.345207 0.000000 9.230414 3.304235 2.180741 4.668801 5.232457 5.765432 2.232775 3.218780 6.641739 7.069687 7.431775 1.087387 4.810891 5.797597 2.770615 4.230773 7.254706 7.939541 0.000000 3.4782249 0.3486278 0.3168678 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= 137 137 137 137 137 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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= 4095 NPrTT= 20775 LenC2= 3754 LenP2D= 13163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.53D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -915.822987077300 -915.850309358860 -0.027322281559 -915.957001720419 -0.106692361559 -915.948957814975 0.008043905443 -915.993890610373 -0.044932795398 -915.995555413148 -0.001664802774 -915.995663476761 -0.000108063613 -915.995690244345 -0.000026767585 -915.995691780940 -0.000001536594 -915.995668171727 0.000023609213 -915.995668354167 -0.000000182441 -915.995668280705 0.000000073462 -915.995668453740 -0.000000173035 -915.995668455882 -0.000000002142 -915.995668456260 -0.000000000378 -915.995668456300 -0.000000000040 -915.995668456318 -0.000000000018 -915.995668456 17 9.134857550278e+02 -3.555262127935e+03 1.024666821604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 2818572288 MDV= 2766944440 LenX= 2766944440 LenY= 2766923835 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.65044322e-01 5.32898216e-01 -9.81555601e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.045695326 -0.000419206 -0.000009535 0.002053539 -0.002834077 0.000057387 -0.028249676 -0.014349441 -0.000079590 0.008527961 -0.000108470 -0.000101588 0.009278498 0.010610593 -0.000014275 0.010108450 -0.011347545 -0.000036108 -0.007695623 0.024875252 -0.000058419 0.009938633 -0.033346363 0.000117441 0.002712026 0.008513665 0.000029971 0.001667919 -0.008727245 0.000002332 -0.026342197 0.000652135 0.000046511 -0.023829790 0.023606576 0.000052351 -0.005807856 0.002771249 0.000009929 -0.005773554 -0.002574646 0.000001201 0.001630434 0.001462805 -0.000011247 0.002960987 -0.001819064 -0.000003948 0.003792714 0.003369067 -0.000002297 0.003660312 -0.003477057 0.000001474 -0.004328104 0.003141773 -0.000001593 0.045695326 0.011586385 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -916.008799477060 -916.008851137525 -0.000051660464 -916.008844107742 0.000007029783 -916.008856739783 -0.000012632041 -916.008857023943 -0.000000284160 -916.008857115570 -0.000000091627 -916.008857120052 -0.000000004482 -916.008857120462 -0.000000000410 -916.008857120542 -0.000000000080 -916.008857120563 -0.000000000021 -916.008857121 10 9.125298391570e+02 -3.522340535533e+03 1.008826619420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 2818572288 MDV= 2766944440 LenX= 2766944440 LenY= 2766923835 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= 10153 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 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 -100.715613 -14.083101 -13.998123 -9.985177 -9.982779 -9.962611 -9.944405 -9.941362 -9.941273 -9.940861 -9.940766 -9.926863 -9.194640 -7.020465 -7.006634 -7.006273 -0.952965 -0.844575 -0.819157 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0.25676 0.88580 -0.03186 1.81875 0.49406 -0.86799 -0.86634 -1.27372 2.55661 -0.48224 -1.89208 0.05217 -0.28497 -0.31113 2.19858 -0.00004 0.02542 -0.02081 -0.01261 -0.00416 -0.06476 -0.13634 -0.00548 -0.01344 0.00583 -0.00722 0.02699 -0.00096 0.03001 -0.09418 -0.00276 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 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74383 1.22402 0.97462 1.01031 1.08905 0.92776 1.78159 1.80341 1.80251 0.22888 0.22716 0.22784 0.65493 0.93275 0.91475 0.55568 0.96651 0.97834 1.15922 0.83099 0.83392 0.71531 0.98288 0.99414 1.10903 0.09248 0.09002 0.41903 1.15988 0.83025 0.89534 0.77250 1.05477 0.98262 0.85098 0.17067 0.06701 0.29877 1.17436 0.81417 0.76678 0.29005 0.80756 0.95374 0.81992 -0.08032 -0.24225 0.19814 1.17434 0.81411 0.75089 0.53515 0.91979 0.92562 0.78381 0.06641 0.11644 0.24832 1.17433 0.81411 0.75054 0.54320 0.92060 0.92573 0.78319 0.05218 0.11022 0.24570 1.17433 0.81429 0.76138 0.42240 0.87521 0.87872 0.85673 0.00044 0.11177 0.26395 1.17437 0.81432 0.77671 0.41591 0.83691 0.90313 0.84438 0.10985 0.09764 0.22746 1.17438 0.81407 0.75318 0.53500 0.91821 0.93157 0.76623 0.02366 0.06641 0.22610 1.17438 0.81408 0.75347 0.53302 0.91774 0.93243 0.76615 0.01903 0.07230 0.22601 1.17448 0.81401 0.74951 0.64826 0.75413 0.95314 0.83263 -0.04634 -0.00980 0.25151 1.17438 0.81424 0.76180 0.51026 0.94663 0.84170 0.81139 0.14767 0.07842 0.24712 0.51533 0.24921 0.51479 0.25053 0.51274 0.23846 0.51426 0.23501 0.51078 0.23050 0.51068 0.23026 0.51304 0.23128 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N C C C C C C C C C H H H H H H H -0.043968 -0.227029 -0.082807 0.497849 -0.334878 -0.319790 -0.159239 -0.200691 -0.208810 -0.208600 -0.121541 -0.333637 0.235462 0.234682 0.248803 0.250726 0.258726 0.259061 0.255681 0.00000 6.32561791e-01 5.36739466e-01 -1.24145944e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6078 1.3643 -0.0032 2.1086 -96.0381 -64.8167 -81.3079 -7.2198 0.0152 0.0022 -15.3172 15.9042 -0.5870 -7.2198 0.0152 0.0022 -72.7186 0.2624 0.0003 -22.6691 35.2825 -0.0687 -30.0468 -1.2688 -0.0097 0.0352 -4016.0430 -415.7598 -88.1183 -152.9257 0.4023 1.7438 -0.0004 0.0859 -0.0010 -671.0205 -661.5264 -107.0922 0.0378 0.0590 6.0579 0 -916.0088571 5.631E-9 3.747E-4 -11.3879701,11.8243877,-0.4364176,-5.3677273,0.0112867,0.001654 C01 [X(C9H7Cl1N2)] 0.6325618 0.5367395 -0.0012415 @ 0.000680281 -0.000005052 0.000001623 -0.000081949 -0.000372050 0.000009957 0.000993939 -0.000081826 0.000047125 -0.000426514 0.000026018 0.000000962 -0.000680370 -0.000110322 0.000008759 -0.000639243 0.000103601 -0.000006618 -0.000111049 -0.000342106 0.000010602 -0.000381199 0.000742946 -0.000030886 0.000943506 0.000184848 -0.000004288 0.000903972 -0.000235426 0.000000527 -0.001500103 0.000042698 -0.000001333 0.000190208 0.000257710 -0.000040462 0.000225261 -0.000169976 0.000003693 0.000209127 0.000171997 -0.000004007 -0.000100062 -0.000035488 0.000000663 -0.000178929 -0.000007813 0.000005892 -0.000042371 -0.000229296 -0.000000032 -0.000044162 0.000234572 -0.000000164 0.000039657 -0.000175035 -0.000002012 171.56269999999995 AuxInfo=1/0/N:9,10,5,6,12,7,8,11,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19ClNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s4;s4;s2;s2s3;s5;s6;s1s9s10;s3s7;s5;s6;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000142859 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H7ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.56269999999995 0 1 AuxInfo=1/0/N:9,10,5,6,12,7,8,11,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19ClNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s4;s4;s2;s2s3;s5;s6;s1s9s10;s3s7;s5;s6;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19548.inp" -scrdir="/scratch/" chk=000142859-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 000142859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 3 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001501 0.000376 0.009092 0.002595 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.954605e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 684.9752438897 142 328 142 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.56269999999995 AuxInfo=1/0/N:9,10,5,6,12,7,8,11,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19ClNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s4;s4;s2;s2s3;s5;s6;s1s9s10;s3s7;s5;s6;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.073176 0.000000 8.255578 2.280902 0.000000 4.639865 1.433311 3.661962 0.000000 4.105993 2.476128 4.739696 1.418307 0.000000 4.105963 2.476057 4.323053 1.418980 2.444653 0.000000 7.011930 1.411048 2.301903 2.544315 3.002225 3.811748 0.000000 7.012924 1.407587 1.343338 2.543901 3.809795 3.004350 2.250737 0.000000 2.793720 3.767563 6.048324 2.456632 1.409285 2.824559 4.411104 4.997897 0.000000 2.794199 3.766861 5.726154 2.456393 2.824120 1.408638 4.998208 4.412525 2.450951 0.000000 1.817748 4.255429 6.448074 2.822117 2.431517 2.431726 5.226003 5.226772 1.407622 1.408187 0.000000 8.246420 2.240846 1.408279 3.637944 4.341810 4.686241 1.391266 2.186488 5.741666 6.006377 6.435589 0.000000 4.949993 2.724081 4.794933 2.190816 1.093282 3.444616 2.692567 4.131647 2.156292 3.917189 3.413687 4.083072 0.000000 4.949944 2.724174 4.031267 2.191790 3.444787 1.093401 4.135216 2.696736 3.917741 2.155768 3.414000 4.714343 4.364862 0.000000 6.892066 2.199468 3.363661 2.872989 2.787153 4.273995 1.084737 3.291114 4.142328 5.261100 5.195653 2.254446 2.106375 4.814912 0.000000 6.903835 2.201003 2.152926 2.881227 4.280967 2.798845 3.293945 1.085308 5.270770 4.153945 5.207002 3.239770 4.819272 2.119289 4.293482 0.000000 2.928189 4.648940 6.914660 3.447195 2.175199 3.918402 5.066225 5.954235 1.093844 3.441893 2.177228 6.444562 2.479790 5.011555 4.585918 6.308633 0.000000 2.928776 4.648082 6.410129 3.447004 3.917990 2.174393 5.955012 5.068402 3.441831 1.093870 2.177762 6.859159 5.011031 2.478770 6.299471 4.597796 4.345207 0.000000 9.230414 3.304234 2.180741 4.668800 5.232456 5.765431 2.232774 3.218779 6.641739 7.069686 7.431775 1.087386 4.810891 5.797596 2.770614 4.230772 7.254706 7.939541 0.000000 C9H7ClN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.56269999999995 AuxInfo=1/0/N:9,10,5,6,12,7,8,11,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19ClNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s4;s4;s2;s2s3;s5;s6;s1s9s10;s3s7;s5;s6;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; 3.4782257 0.3486278 0.3168678 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= 4095 NPrTT= 20775 LenC2= 3754 LenP2D= 13163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.53D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -915.850984685884 -915.856488298923 -0.005503613039 -915.963527245835 -0.107038946912 -915.951886614842 0.011640630993 -916.007229443070 -0.055342828228 -916.008690533259 -0.001461090189 -916.008832048822 -0.000141515563 -916.008870015061 -0.000037966239 -916.008872677947 -0.000002662886 -916.008856174942 0.000016503005 -916.008856321919 -0.000000146977 -916.008856279504 0.000000042415 -916.008856432668 -0.000000153164 -916.008856437921 -0.000000005253 -916.008856438553 -0.000000000632 -916.008856438638 -0.000000000085 -916.008856438632 0.000000000005 -916.008856439 17 9.125298463819e+02 -3.522340595602e+03 1.008826648892e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014642. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.36D-15 1.67D-09 XBig12= 4.54D+02 1.36D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.36D-15 1.67D-09 XBig12= 8.60D+01 1.96D+00. 57 vectors produced by pass 2 Test12= 7.36D-15 1.67D-09 XBig12= 8.04D-01 1.94D-01. 57 vectors produced by pass 3 Test12= 7.36D-15 1.67D-09 XBig12= 1.25D-03 6.55D-03. 48 vectors produced by pass 4 Test12= 7.36D-15 1.67D-09 XBig12= 2.87D-07 8.64D-05. 12 vectors produced by pass 5 Test12= 7.36D-15 1.67D-09 XBig12= 5.85D-11 7.48D-07. 1 vectors produced by pass 6 Test12= 7.36D-15 1.67D-09 XBig12= 3.98D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 289 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.851 0.940 110.341 -0.007 0.001 45.071 368.783 -6.155 238.143 -0.025 0.002 65.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT620.400S 2017-07-17T17:03:12.000+02:00 -100.71561 -14.08310 -13.99812 -9.98518 -9.98278 -9.96261 -9.94441 -9.94136 -9.94127 -9.94086 -9.94077 -9.92686 -9.19464 -7.02046 -7.00663 -7.00627 -0.95297 -0.84457 -0.81916 -0.77250 -0.71652 -0.70011 -0.67914 -0.59688 -0.59131 -0.54252 -0.53708 -0.52408 -0.45728 -0.44705 -0.43531 -0.41566 -0.41465 -0.40524 -0.40106 -0.37727 -0.36579 -0.35834 -0.34178 -0.31549 -0.28110 -0.27236 -0.26075 -0.22652 -0.22316 -0.21482 -0.07784 -0.07093 -0.02590 -0.01557 0.00845 0.05885 0.07982 0.08957 0.09351 0.11021 0.12420 0.12754 0.13403 0.15429 0.16872 0.17535 0.19453 0.21819 0.23157 0.23307 0.25281 0.27044 0.27259 0.27573 0.28312 0.28637 0.31881 0.32178 0.32694 0.33678 0.33996 0.35825 0.36262 0.37068 0.37477 0.37787 0.39625 0.40150 0.40380 0.41319 0.41387 0.42314 0.46430 0.46890 0.47363 0.50550 0.53437 0.56881 0.57896 0.59983 0.60167 0.60753 0.62282 0.62696 0.66699 0.67942 0.70619 0.71011 0.76570 0.78674 0.81036 0.84405 0.87905 0.89514 0.92650 0.94134 0.96744 0.99379 1.01946 1.03008 1.06099 1.10170 1.11961 1.22024 1.26285 1.27708 1.34090 1.40262 1.44571 1.50755 5.86276 5.89484 5.89686 8.79596 22.23408 22.39825 22.46384 22.49849 22.53973 22.59645 22.64181 22.67204 22.74508 31.46066 31.52147 217.69828 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N C C C C C C C C C H H H H H H H -0.043968 -0.227024 -0.082806 0.497849 -0.334922 -0.319746 -0.159239 -0.200693 -0.208799 -0.208611 -0.121541 -0.333638 0.235471 0.234672 0.248803 0.250725 0.258723 0.259063 0.255680 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N N C C C C C C C C C -0.043968 -0.227024 -0.082806 0.497849 -0.099450 -0.085074 0.089564 0.050032 0.049924 0.050452 -0.121541 -0.077959 0.00000 -6.28838408e-01 5.41092623e-01 1.24076437e-03 2.00851387e+02 9.40329893e-01 1.10340572e+02 -6.65723858e-03 1.36680767e-03 4.50711388e+01 -66.8681 -6.1397 -2.6601 0.0014 0.0020 0.0023 5.9321 66.8368 144.7691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -66.8640 66.8284 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