Gaussian 09 GINC-KIMIK2071 CBGUSER 000264682 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 126.095 0 1 AuxInfo=1/0/N:8,9,6,7,10,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17NN2N2C3C3C3C3CC3C3HHHHHHH/rB:s1;;s1;s1s3;s4;s5;s4;s6s7;s2s3;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26930.inp" -scrdir="/scratch/" chk=000264682.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 (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 1 1 1 2 3 3 4 4 5 6 6 7 7 8 8 8 9 10 2 4 5 10 5 10 6 8 7 9 11 9 12 13 14 15 16 17 1.3699 1.4077 1.4494 1.3684 1.3598 1.3987 1.3765 1.4841 1.4241 1.4309 1.09 1.3686 1.0905 1.1051 1.0979 1.1051 1.0921 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 5 1 1 6 1 1 3 4 4 9 5 5 9 4 4 4 13 13 14 6 6 7 2 2 3 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 4 5 5 10 10 6 8 8 3 7 7 9 11 11 9 12 12 13 14 15 14 15 15 7 16 16 3 17 17 127.7598 109.3864 122.8539 104.2576 104.9841 116.409 118.2384 125.3526 107.6679 118.0711 134.261 122.1857 119.6156 118.1987 118.7359 117.8847 123.3794 111.4211 112.7285 111.4212 107.7055 105.4975 107.7054 121.7443 117.7417 120.514 113.7041 123.8033 122.4926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 5 5 2 2 4 4 1 1 10 10 5 5 1 1 8 8 1 1 1 6 6 6 1 1 3 3 4 4 11 11 5 5 12 12 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 2 2 4 4 4 4 5 5 5 5 10 10 5 5 10 10 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 10 10 6 8 6 8 3 7 3 7 3 17 1 7 2 17 9 11 9 11 13 14 15 13 14 15 9 12 9 12 7 16 7 16 6 16 6 16 179.997 -0.0049 179.9993 -0.0015 0.0015 -179.9993 -0.0018 -179.9992 179.9964 -0.001 0.0102 179.9937 0.0076 -179.9956 -0.0115 -179.9951 -0.0009 179.9991 180.0 0.0 -58.7668 179.999 58.7649 121.2323 -0.0019 -121.236 -0.0002 179.9993 -179.9967 0.0027 -0.0002 -179.9992 179.9998 0.0008 0.0008 179.9997 -179.9986 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 102 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2698 LenP2D= 10051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.58D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00976 0.01430 0.01534 0.01573 0.01666 0.01908 0.01914 0.01944 0.01962 0.02089 0.02153 0.02268 0.07370 0.07500 0.14110 0.15948 0.16000 0.16000 0.16000 0.16000 0.16279 0.21416 0.22679 0.23500 0.24868 0.25138 0.25954 0.33128 0.33249 0.33847 0.33933 0.34560 0.34625 0.34763 0.34828 0.35749 0.40017 0.41325 0.41630 0.43633 0.46225 0.48429 0.49812 0.49854 0.55951 RFO step: Lambda=-6.94621866D-06. 1 2 3 0.00156774 0.00000149 0.00000000 0.00000155 0.00000078 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.64528 2.62284 2.69112 2.59431 2.58874 2.60437 2.64066 2.84069 2.68141 2.71006 2.06608 2.64505 2.06390 2.08807 2.08178 2.08807 2.06821 2.05538 2.18494 1.92283 2.17541 1.76574 1.80488 2.02538 2.05175 2.20606 1.89418 2.06679 2.32222 2.12123 2.06367 2.09829 2.06207 2.07800 2.14311 1.93242 1.92692 1.93242 1.90781 1.85496 1.90781 2.11550 2.07771 2.08998 2.03715 2.09765 2.14838 -3.14115 0.00058 -3.14145 0.00013 -0.00002 3.14156 -0.00001 3.14142 -3.14146 -0.00003 -0.00103 -3.14149 -0.00058 3.14122 0.00105 3.14148 0.00004 3.14157 -3.14153 0.00000 -1.02639 -3.14159 1.02640 2.11518 -0.00002 -2.11522 0.00006 -3.14151 3.14144 -0.00014 -0.00001 3.14153 -3.14154 0.00000 -0.00004 -3.14158 3.14153 0.00000 0.00099 0.00048 -0.00034 0.00046 0.00055 0.00023 -0.00049 -0.00044 0.00028 0.00000 -0.00011 -0.00100 -0.00008 0.00008 -0.00026 0.00008 0.00000 0.00000 0.00035 -0.00007 -0.00028 -0.00004 0.00006 0.00004 0.00025 -0.00028 0.00016 0.00006 -0.00022 0.00003 0.00011 -0.00014 0.00005 -0.00002 -0.00003 0.00016 0.00022 0.00016 -0.00021 -0.00015 -0.00020 0.00011 -0.00005 -0.00007 -0.00012 0.00011 0.00001 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00001 0.00004 0.00003 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00143 -0.00013 -0.00102 0.00044 0.00050 -0.00037 -0.00018 -0.00013 -0.00035 -0.00086 -0.00014 -0.00050 -0.00016 -0.00020 -0.00016 -0.00020 -0.00014 -0.00008 -0.00031 0.00045 -0.00014 -0.00115 -0.00043 0.00000 0.00058 -0.00059 0.00022 0.00022 -0.00044 -0.00010 -0.00011 0.00022 -0.00015 0.00066 -0.00052 -0.00051 0.00033 -0.00051 0.00022 0.00027 0.00022 0.00017 0.00032 -0.00048 0.00090 -0.00105 0.00014 0.00009 0.00012 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00021 0.00002 -0.00012 -0.00008 0.00021 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00016 0.00000 -0.00015 0.00015 0.00000 -0.00015 0.00001 0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00144 0.00116 -0.00044 0.00076 0.00077 0.00060 -0.00072 -0.00111 0.00094 0.00061 -0.00022 -0.00154 -0.00014 0.00041 -0.00069 0.00041 0.00014 0.00007 0.00124 -0.00048 -0.00076 0.00043 0.00014 0.00027 0.00052 -0.00079 0.00051 0.00031 -0.00082 0.00005 0.00077 -0.00082 0.00005 -0.00031 0.00026 0.00143 0.00104 0.00142 -0.00146 -0.00112 -0.00146 0.00007 -0.00013 0.00006 -0.00059 0.00086 -0.00027 -0.00168 -0.00225 -0.00058 -0.00051 0.00007 0.00014 0.00008 0.00069 -0.00049 0.00012 0.00393 -0.00038 0.00214 0.00141 -0.00397 0.00048 -0.00014 0.00009 -0.00022 0.00001 -0.00027 -0.00007 0.00013 -0.00018 0.00002 0.00021 -0.00023 -0.00030 0.00056 0.00049 0.00003 0.00025 -0.00021 0.00001 0.00017 -0.00006 0.00023 0.00001 0.00287 0.00104 -0.00146 0.00119 0.00127 0.00023 -0.00090 -0.00124 0.00058 -0.00025 -0.00035 -0.00204 -0.00029 0.00021 -0.00085 0.00021 0.00000 0.00000 0.00093 -0.00003 -0.00090 -0.00071 -0.00029 0.00028 0.00110 -0.00138 0.00072 0.00053 -0.00126 -0.00005 0.00066 -0.00061 -0.00010 0.00035 -0.00026 0.00092 0.00136 0.00091 -0.00124 -0.00085 -0.00124 0.00024 0.00019 -0.00043 0.00031 -0.00019 -0.00012 -0.00159 -0.00213 -0.00056 -0.00049 0.00006 0.00013 0.00008 0.00066 -0.00046 0.00012 0.00372 -0.00036 0.00203 0.00133 -0.00376 0.00045 -0.00013 0.00009 -0.00021 0.00001 -0.00011 -0.00006 -0.00002 -0.00003 0.00002 0.00006 -0.00022 -0.00028 0.00053 0.00047 0.00002 0.00023 -0.00020 0.00001 0.00016 -0.00005 0.00022 0.00001 2.64815 2.62388 2.68966 2.59550 2.59001 2.60460 2.63976 2.83944 2.68199 2.70981 2.06573 2.64301 2.06361 2.08828 2.08093 2.08828 2.06821 2.05538 2.18588 1.92279 2.17451 1.76503 1.80459 2.02566 2.05285 2.20468 1.89490 2.06732 2.32096 2.12117 2.06433 2.09768 2.06197 2.07836 2.14286 1.93333 1.92829 1.93333 1.90657 1.85410 1.90657 2.11574 2.07789 2.08956 2.03746 2.09746 2.14826 3.14044 -0.00155 3.14118 -0.00036 0.00005 -3.14150 0.00007 -3.14111 3.14127 0.00008 0.00269 3.14133 0.00145 -3.14063 -0.00271 -3.14125 -0.00010 -3.14153 3.14144 0.00001 -1.02650 3.14153 1.02637 2.11515 0.00000 -2.11516 -0.00016 3.14139 -3.14122 0.00033 0.00002 -3.14143 3.14145 0.00000 0.00011 3.14156 -3.14144 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000996 0.000223 0.005407 0.001568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.209585e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 3 4 4 5 6 6 7 7 8 8 8 9 10 2 4 5 10 5 10 6 8 7 9 11 9 12 13 14 15 16 17 1.3998 1.3879 1.4241 1.3729 1.3699 1.3782 1.3974 1.5032 1.4189 1.4341 1.0933 1.3997 1.0922 1.105 1.1016 1.105 1.0945 1.0877 -DE/DX = 0.001|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 2 2 4 1 5 1 1 6 1 1 3 4 4 9 5 5 9 4 4 4 13 13 14 6 6 7 2 2 3 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 4 5 5 10 10 6 8 8 3 7 7 9 11 11 9 12 12 13 14 15 14 15 15 7 16 16 3 17 17 125.1881 110.1698 124.6421 101.1694 103.412 116.0457 117.5564 126.3979 108.5286 118.4182 133.0531 121.5373 118.2396 120.2231 118.1477 119.0609 122.7914 110.7194 110.4047 110.7195 109.3093 106.2812 109.3093 121.209 119.0437 119.7473 116.7201 120.1866 123.0933 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 4 5 2 2 5 5 2 2 4 4 1 1 10 10 5 5 1 1 8 8 1 1 1 6 6 6 1 1 3 3 4 4 11 11 5 5 12 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 2 2 4 4 4 4 5 5 5 5 10 10 5 5 10 10 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 10 10 6 8 6 8 3 7 3 7 3 17 1 7 2 17 9 11 9 11 13 14 15 13 14 15 9 12 9 12 7 16 7 16 6 16 6 180.0253 0.0335 180.0084 0.0073 -0.001 -180.0021 -0.0004 -180.01 180.0078 -0.0019 -0.0592 180.0057 -0.033 -180.0214 0.0603 -180.0066 0.0021 -180.0013 180.0033 -0.0001 -58.8077 180.0003 58.8082 121.191 -0.0009 -121.193 0.0035 180.0047 -180.009 -0.0078 -0.0004 -180.0038 180.0031 -0.0003 -0.0025 180.0009 -180.0037 -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 = 0.0|-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 = 0.0|-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 0 126.095 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-0.08694 -0.04234 -0.00002 -0.03955 -0.04757 -0.00004 -0.02778 0.11855 0.04797 -0.02164 -0.15062 -0.04869 -0.03019 -0.00035 0.14485 0.02411 -0.00007 -0.25645 0.61057 0.41758 1.10976 -0.12529 0.09415 0.31011 0.45228 0.12147 -0.44544 0.01767 0.01595 0.01657 -0.00358 -0.00008 -0.00210 0.00081 0.01003 0.01565 0.01648 -0.00073 0.00145 0.00101 0.00161 -0.00005 -0.00042 0.00145 0.00098 0.00072 0.00014 0.00317 0.00665 0.00575 -0.01063 0.00029 -0.00239 0.00799 0.00582 -0.01299 0.02745 0.03375 -0.04841 0.00001 -0.05240 0.15182 -0.00003 0.08017 0.00552 0.03911 -0.00002 0.00002 -0.09083 -0.00001 0.04794 -0.00003 -0.00004 0.00006 -0.00014 0.00031 0.35687 -0.17383 0.15998 -0.30756 -0.10273 0.48761 -0.49968 0.03216 0.00005 0.20211 -0.14153 0.14682 0.07480 0.00008 -0.02039 -0.94808 -0.00010 -1.36202 -1.52023 0.00127 -0.88166 -0.87418 0.20034 0.00058 -1.42791 0.00098 1.06168 0.63007 1.55901 -0.00045 0.01032 -0.00035 -0.68844 -0.39765 -0.88227 -0.87915 0.00013 -0.09913 -1.13881 -0.34404 -0.00025 -0.01389 -0.53130 -0.00026 -0.30690 -0.82437 -1.30014 1.53213 0.92395 -0.46809 0.00462 0.23326 -0.17736 1.13516 -0.00003 1.07868 -2.13294 -0.75513 -2.87837 0.23210 -0.07113 -0.81615 -1.15724 -0.28370 1.67758 -0.08774 -0.03974 0.03631 -0.00903 0.00610 0.01558 -0.00313 -0.02271 -0.06849 -0.08880 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.15933 0.83082 0.84540 0.72946 0.98543 0.97117 1.08763 0.12624 0.15658 0.40396 1.15999 0.83013 0.90247 0.82820 0.83973 1.07955 0.92630 -0.04710 0.22872 0.30991 1.15984 0.83025 0.89098 0.76954 0.99346 1.02546 0.88281 0.13062 0.12910 0.31090 1.17440 0.81410 0.77210 0.26034 0.80424 0.95908 0.79736 -0.07302 -0.09559 0.17407 1.17444 0.81401 0.78177 0.28839 0.87991 0.83577 0.83697 0.02617 -0.05060 0.20752 1.17431 0.81415 0.74784 0.53956 0.94397 0.90533 0.79703 0.20343 0.00875 0.25602 1.17432 0.81415 0.75274 0.53055 0.92367 0.93835 0.78055 -0.02804 0.15878 0.22669 1.17414 0.81434 0.72468 0.71091 0.93870 0.87573 0.94160 0.22536 0.13011 0.23417 1.17438 0.81417 0.75798 0.48386 0.93761 0.92671 0.75606 0.00797 0.05325 0.24167 1.17447 0.81417 0.79070 0.46322 0.93640 0.83104 0.79560 0.12795 0.13861 0.23232 0.51505 0.24515 0.51047 0.23341 0.50346 0.24153 0.51018 0.25568 0.50346 0.24152 0.51550 0.24326 0.51149 0.22147 -3.6298 0.2713 0.0000 3.6399 -54.2282 -55.3542 -60.5628 2.6736 0.0003 0.0000 2.4869 1.3609 -3.8477 2.6736 0.0003 0.0000 -4.6734 -21.6902 0.0027 -14.0207 14.9253 0.0010 5.2352 2.0692 0.0001 -0.0006 -822.2872 -655.8782 -69.0927 68.2343 -0.0020 -3.0073 -0.0031 -0.0049 -0.0049 -261.5676 -178.6062 -132.3119 -0.0025 -0.0009 -2.0642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:8,9,6,7,10,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17NN2N2C3C3C3C3CC3C3HHHHHHH/rB:s1;;s1;s1s3;s4;s5;s4;s6s7;s2s3;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.399820 0.000000 2.268151 2.342117 0.000000 1.387949 2.474898 3.601578 0.000000 1.424080 2.315643 1.369902 2.490289 0.000000 2.362683 3.693702 4.153126 1.397375 2.812285 0.000000 2.442274 3.637353 2.558127 2.890284 1.418942 2.469017 0.000000 2.473160 2.896190 4.714584 1.503227 3.826276 2.589452 4.389772 0.000000 2.757031 4.146329 3.752720 2.470969 2.417937 1.434104 1.399701 3.892860 0.000000 2.142135 1.372850 1.378173 3.497897 2.156808 4.459743 3.566299 4.210889 4.489636 0.000000 3.355015 4.601701 5.244101 2.143311 3.905580 1.093324 3.453998 2.817519 2.197843 5.487691 0.000000 3.431259 4.486156 2.885023 3.982196 2.170657 3.475068 1.092170 5.480608 2.192679 4.131604 4.378221 0.000000 2.774439 2.852241 4.847672 2.157758 4.139826 3.309658 4.862982 1.104958 4.515523 4.172247 3.588649 5.927282 0.000000 3.393974 3.983431 5.662117 2.151280 4.635866 2.718063 4.936458 1.101630 4.145547 5.272520 2.494224 6.018499 1.799871 0.000000 2.774443 2.852339 4.847752 2.157759 4.139849 3.309669 4.863031 1.104957 4.515559 4.172035 3.588668 5.927356 1.768176 1.799870 0.000000 3.851014 5.240667 4.691807 3.447216 3.416013 2.185965 2.162677 4.771519 1.094451 5.537710 2.515808 2.534443 5.427022 4.836504 5.427077 0.000000 3.186255 2.137600 2.172388 4.499746 3.205873 5.530071 4.592167 5.027471 5.570729 1.087661 6.541260 5.051147 4.865932 6.119352 4.865758 6.609713 0.000000 2.1345940 1.5998410 0.9197089 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= 113 113 114 114 114 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2696 LenP2D= 10055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.59D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 114 114 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -434.432127470858 -434.413117746263 0.019009724595 -434.568102488791 -0.154984742529 -434.580387219965 -0.012284731173 -434.603774475464 -0.023387255499 -434.606652721246 -0.002878245782 -434.606791912912 -0.000139191666 -434.606799621764 -0.000007708852 -434.606801410977 -0.000001789213 -434.606819997933 -0.000018586957 -434.606820071175 -0.000000073241 -434.606820090333 -0.000000019158 -434.606820136223 -0.000000045890 -434.606820140692 -0.000000004469 -434.606820140976 -0.000000000284 -434.606820141020 -0.000000000044 -434.606820141027 -0.000000000007 -434.606820141 17 4.326928002668e+02 -1.993233863188e+03 6.346760271144e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22511025. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42808087e+00 1.06732223e-01 5.27315503e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.009013382 -0.023535978 -0.000002575 0.007157236 0.025951170 0.000016650 0.010154217 0.002795210 0.000023029 0.017354380 0.006250068 0.000001468 -0.004442052 0.013619344 -0.000008081 -0.007753729 -0.011559757 -0.000000144 0.027814551 -0.004352375 -0.000001345 0.001598939 0.015373624 0.000000178 -0.021831457 0.000825429 -0.000000884 -0.019443917 -0.024010976 -0.000033052 -0.001610893 0.003433652 -0.000000193 -0.000175688 -0.001714045 0.000000364 0.001360949 -0.000295152 0.000684795 -0.002490723 -0.003824476 0.000000105 0.001361202 -0.000295024 -0.000685008 -0.000018619 -0.002302634 0.000000642 -0.000021017 0.003641919 0.000004051 0.027814551 0.009635466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -434.610780020603 -434.610830526833 -0.000050506230 -434.610813921603 0.000016605230 -434.610835787182 -0.000021865579 -434.610836383328 -0.000000596146 -434.610836460487 -0.000000077158 -434.610836467814 -0.000000007327 -434.610836468462 -0.000000000648 -434.610836468574 -0.000000000112 -434.610836468577 -0.000000000003 -434.610836468570 0.000000000006 -434.610836469 11 4.326090933796e+02 -1.992688707007e+03 6.344437178632e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22511179. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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= 6555 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 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 -14.102052 -14.032904 -13.998263 -9.980358 -9.978881 -9.952471 -9.934282 -9.931073 -9.929467 -9.912762 -1.001411 -0.854039 -0.809729 -0.729756 -0.723496 -0.654768 -0.595131 -0.585581 -0.555668 -0.478372 -0.463480 -0.449456 -0.438633 -0.408070 -0.387430 -0.380387 -0.369419 -0.359457 -0.345866 -0.315721 -0.297372 -0.271630 -0.243518 -0.224593 -0.210548 -0.076485 -0.053010 0.001847 0.070311 0.072090 0.089549 0.112705 0.115626 0.122228 0.138246 0.146948 0.148474 0.159989 0.177069 0.183687 0.186847 0.214487 0.233785 0.234109 0.239726 0.260497 0.275849 0.290264 0.295320 0.316486 0.319506 0.334430 0.345547 0.347946 0.352152 0.364040 0.379669 0.401224 0.405264 0.429796 0.437628 0.443808 0.478038 0.489222 0.539692 0.554880 0.562154 0.572381 0.590625 0.604216 0.612399 0.639602 0.673470 0.709277 0.792504 0.833094 0.863327 0.872997 0.891348 0.924510 0.936743 0.953976 0.976845 1.055376 1.068454 1.101690 1.134849 1.150458 1.222054 1.268052 1.313838 1.366536 1.400562 1.508854 22.306226 22.457100 22.470380 22.533178 22.607806 22.643144 22.714747 31.423307 31.468631 31.548362 22.043521 22.048406 22.046698 15.953969 15.956662 15.953863 15.956402 15.955112 15.955094 15.955630 1.868683 1.911408 1.908248 1.765520 1.778232 1.527933 1.647538 1.654391 1.650621 1.551751 1.520767 1.212833 1.189352 1.353483 1.421680 1.031562 1.218673 1.432528 1.411186 1.104162 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.15933 0.83082 0.84661 0.72411 0.99303 0.97339 1.08419 0.13155 0.14412 0.40337 1.16010 0.83001 0.91078 0.84371 0.83003 1.04718 0.93641 -0.03673 0.21421 0.32075 1.15985 0.83022 0.89317 0.76946 0.98881 1.02261 0.89080 0.13561 0.11348 0.31065 1.17442 0.81412 0.77173 0.28229 0.81161 0.95170 0.78848 -0.05310 -0.09133 0.17439 1.17441 0.81403 0.78148 0.27593 0.88121 0.84426 0.83772 0.01880 -0.05838 0.20404 1.17434 0.81417 0.74801 0.54713 0.93994 0.89859 0.79375 0.19763 0.00122 0.25953 1.17434 0.81418 0.75236 0.54177 0.91507 0.93762 0.77570 -0.02280 0.15999 0.23119 1.17416 0.81434 0.72547 0.71221 0.93766 0.86420 0.94217 0.22039 0.12774 0.23313 1.17442 0.81419 0.75824 0.49646 0.92687 0.92449 0.74971 0.01507 0.05457 0.24625 1.17445 0.81414 0.79159 0.45436 0.93640 0.84679 0.78825 0.13037 0.14538 0.22924 0.51332 0.24955 0.50942 0.23427 0.50323 0.24083 0.50917 0.26446 0.50323 0.24083 0.51398 0.24525 0.51195 0.22464 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N C C C C C C C H H H H H H H -0.290515 -0.056455 -0.114664 0.375691 0.226492 -0.374304 -0.279413 -0.751487 -0.160267 -0.310951 0.237132 0.256315 0.255942 0.226373 0.255939 0.240771 0.263403 0.00000 -1.44496410e+00 7.57179240e-02 -2.39334359e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6727 0.1925 -0.0006 3.6778 -54.9121 -55.1706 -60.6550 2.7077 -0.0015 -0.0005 2.0005 1.7420 -3.7424 2.7077 -0.0015 -0.0005 -5.4212 -22.6903 0.0011 -12.6674 14.3232 -0.0048 5.8603 2.2623 -0.0011 -0.0007 -823.1295 -662.1845 -69.3541 64.2695 -0.0172 -2.4749 -0.0098 -0.0114 -0.0045 -261.0929 -177.0669 -134.0081 0.0002 -0.0057 -3.0123 0 -434.6108365 3.31E-9 3.708E-4 1.4872863,1.2951059,-2.7823921,2.0131424,-0.0010973,-0.0003736 C01 [X(C7H7N3)] -1.4449641 0.0757179 -0.0002393 @ -0.000142578 -0.000815114 0.000025692 0.000398673 0.000781118 -0.000105071 0.000448332 -0.000289016 -0.000107834 -0.000605966 -0.000065296 0.000006111 -0.000617456 0.000644458 0.000034858 0.000089441 0.000614672 0.000002260 -0.001056648 -0.000207772 0.000003727 -0.000215723 -0.001007207 0.000000322 0.000981377 -0.000131040 0.000003432 0.000506372 0.000066549 0.000151921 0.000089803 -0.000139322 -0.000002829 -0.000034233 0.000076569 -0.000001413 -0.000068976 0.000168313 0.000026250 0.000267400 0.000189086 0.000000069 -0.000067760 0.000168420 -0.000026770 0.000009909 -0.000011734 -0.000002588 0.000018030 -0.000042685 -0.000008135 126.095 AuxInfo=1/0/N:8,9,6,7,10,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17NN2N2C3C3C3C3CC3C3HHHHHHH/rB:s1;;s1;s1s3;s4;s5;s4;s6s7;s2s3;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000264682 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H7N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.095 0 1 AuxInfo=1/0/N:8,9,6,7,10,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17NN2N2C3C3C3C3CC3C3HHHHHHH/rB:s1;;s1;s1s3;s4;s5;s4;s6s7;s2s3;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18961.inp" -scrdir="/scratch/" chk=000264682-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 000264682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 (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| 0.001088 0.000373 0.005161 0.002007 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.629487e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 491.0250394417 114 268 114 35 35 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:8,9,6,7,10,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17NN2N2C3C3C3C3CC3C3HHHHHHH/rB:s1;;s1;s1s3;s4;s5;s4;s6s7;s2s3;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.399821 0.000000 2.268152 2.342117 0.000000 1.387950 2.474899 3.601579 0.000000 1.424080 2.315643 1.369903 2.490290 0.000000 2.362682 3.693702 4.153126 1.397374 2.812285 0.000000 2.442274 3.637353 2.558128 2.890284 1.418941 2.469016 0.000000 2.473161 2.896191 4.714584 1.503227 3.826277 2.589452 4.389772 0.000000 2.757031 4.146329 3.752721 2.470970 2.417938 1.434104 1.399701 3.892861 0.000000 2.142135 1.372850 1.378173 3.497897 2.156809 4.459743 3.566299 4.210889 4.489637 0.000000 3.355015 4.601701 5.244101 2.143311 3.905580 1.093324 3.453997 2.817520 2.197842 5.487691 0.000000 3.431259 4.486156 2.885023 3.982197 2.170657 3.475069 1.092170 5.480608 2.192680 4.131604 4.378221 0.000000 2.774439 2.852242 4.847672 2.157758 4.139826 3.309657 4.862981 1.104958 4.515523 4.172248 3.588649 5.927283 0.000000 3.393974 3.983432 5.662117 2.151279 4.635866 2.718062 4.936458 1.101631 4.145546 5.272520 2.494224 6.018500 1.799871 0.000000 2.774443 2.852339 4.847752 2.157759 4.139848 3.309668 4.863030 1.104957 4.515559 4.172034 3.588668 5.927356 1.768175 1.799870 0.000000 3.851014 5.240668 4.691807 3.447217 3.416012 2.185966 2.162676 4.771519 1.094451 5.537710 2.515808 2.534443 5.427022 4.836504 5.427077 0.000000 3.186255 2.137600 2.172388 4.499747 3.205873 5.530071 4.592167 5.027471 5.570729 1.087661 6.541259 5.051147 4.865932 6.119353 4.865757 6.609713 0.000000 C7H7N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:8,9,6,7,10,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17NN2N2C3C3C3C3CC3C3HHHHHHH/rB:s1;;s1;s1s3;s4;s5;s4;s6s7;s2s3;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 2.1345940 1.5998407 0.9197088 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= 2775 NPrTT= 14427 LenC2= 2696 LenP2D= 10055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.59D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 114 114 114 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -434.444881997896 -434.425217594618 0.019664403278 -434.574896567023 -0.149678972404 -434.588378547800 -0.013481980778 -434.607675130668 -0.019296582867 -434.610680376243 -0.003005245576 -434.610830491270 -0.000150115027 -434.610837334961 -0.000006843691 -434.610839544887 -0.000002209926 -434.610842960454 -0.000003415567 -434.610843025867 -0.000000065412 -434.610843075766 -0.000000049899 -434.610843138562 -0.000000062796 -434.610843141848 -0.000000003286 -434.610843142125 -0.000000000277 -434.610843142171 -0.000000000046 -434.610843142178 -0.000000000007 -434.610843142 17 4.326090753800e+02 -1.992688677109e+03 6.344437191455e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22511367. IVT= 59128 IEndB= 59128 NGot= 939524096 MDV= 917977679 LenX= 917977679 LenY= 917964242 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22506043. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.12D-15 1.85D-09 XBig12= 3.07D+02 9.24D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.12D-15 1.85D-09 XBig12= 1.15D+02 2.22D+00. 51 vectors produced by pass 2 Test12= 5.12D-15 1.85D-09 XBig12= 7.84D-01 1.31D-01. 51 vectors produced by pass 3 Test12= 5.12D-15 1.85D-09 XBig12= 5.09D-04 3.69D-03. 36 vectors produced by pass 4 Test12= 5.12D-15 1.85D-09 XBig12= 8.92D-08 3.70D-05. 8 vectors produced by pass 5 Test12= 5.12D-15 1.85D-09 XBig12= 1.08D-11 4.40D-07. 2 vectors produced by pass 6 Test12= 5.12D-15 1.85D-09 XBig12= 9.58D-16 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 250 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.333 7.755 108.556 0.000 0.000 43.101 265.284 21.988 235.599 -0.001 -0.001 65.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT425.800S 2018-02-26T15:19:44.000+01:00 -14.10205 -14.03290 -13.99826 -9.98036 -9.97888 -9.95247 -9.93428 -9.93107 -9.92947 -9.91276 -1.00141 -0.85404 -0.80973 -0.72976 -0.72349 -0.65477 -0.59513 -0.58558 -0.55567 -0.47837 -0.46348 -0.44946 -0.43863 -0.40807 -0.38743 -0.38039 -0.36942 -0.35946 -0.34587 -0.31572 -0.29737 -0.27163 -0.24352 -0.22459 -0.21055 -0.07648 -0.05301 0.00185 0.07031 0.07209 0.08955 0.11271 0.11563 0.12223 0.13825 0.14695 0.14848 0.15999 0.17707 0.18369 0.18684 0.21449 0.23379 0.23411 0.23973 0.26051 0.27586 0.29027 0.29532 0.31648 0.31951 0.33444 0.34554 0.34794 0.35216 0.36405 0.37966 0.40122 0.40526 0.42980 0.43762 0.44381 0.47804 0.48922 0.53969 0.55488 0.56215 0.57238 0.59062 0.60421 0.61240 0.63960 0.67347 0.70927 0.79251 0.83309 0.86334 0.87300 0.89135 0.92452 0.93675 0.95398 0.97684 1.05538 1.06845 1.10169 1.13485 1.15046 1.22205 1.26805 1.31383 1.36652 1.40056 1.50884 22.30623 22.45710 22.47038 22.53318 22.60781 22.64315 22.71475 31.42331 31.46863 31.54836 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N C C C C C C C H H H H H H H -0.290631 -0.056452 -0.114662 0.375833 0.226569 -0.374364 -0.279439 -0.751503 -0.160271 -0.310951 0.237128 0.256311 0.255942 0.226373 0.255940 0.240773 0.263405 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N C C C C C C C -0.290631 -0.056452 -0.114662 0.375833 0.226569 -0.137236 -0.023128 -0.013247 0.080501 -0.047547 0.00000 1.44651370e+00 -3.48581524e-02 -2.39266502e-04 1.23332783e+02 7.75534877e+00 1.08556328e+02 2.28670484e-04 2.80482310e-04 4.31008160e+01 -6.1424 0.0004 0.0004 0.0007 7.8141 10.9249 158.6735 170.1499 219.6983 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 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 158.6595 170.1453 219.6946 267.9754 269.6731 466.6871 497.6372 507.2975 585.4166 612.2982 648.2742 670.1462 749.4096 789.1080 819.0433 873.4024 888.5963 912.2966 960.9056 972.2341 1045.2584 1049.1841 1080.0191 1113.8129 1165.2279 1187.9797 1209.5355 1257.1065 1278.4308 1333.0913 1374.5991 1406.0307 1413.5066 1450.8528 1469.7141 1514.5448 1547.0503 1636.0883 2993.4176 3072.3961 3113.3723 3153.8498 3174.9083 3192.6712 3244.6220 1.2926 2.4121 4.2358 3.8238 3.0018 4.5096 5.9415 3.4729 3.7411 5.6502 4.3758 5.9847 2.5266 1.7854 4.8488 1.3702 1.3409 10.9774 1.9909 1.3103 2.7097 1.5214 1.7445 2.7347 2.0615 1.8289 5.9947 2.7242 2.2856 2.3616 2.2506 1.3577 2.5332 1.0434 1.2839 3.5517 7.5805 7.0900 1.0368 1.0967 1.1005 1.0884 1.0940 1.0977 1.0984 0.0192 0.0411 0.1205 0.1618 0.1286 0.5787 0.8669 0.5266 0.7554 1.2481 1.0835 1.5835 0.8360 0.6550 1.9164 0.6158 0.6238 5.3830 1.0831 0.7297 1.7443 0.9867 1.1989 1.9989 1.6491 1.5208 5.1672 2.5365 2.2009 2.4727 2.5056 1.5814 2.9820 1.2940 1.6340 4.8001 10.6895 11.1818 5.4738 6.0996 6.2851 6.3784 6.4974 6.5923 6.8127 1.0290 0.3859 2.9548 4.4176 0.9555 2.9969 1.5872 0.4563 1.0669 0.9098 7.2301 0.4535 25.2384 53.5570 1.7113 20.2865 3.1063 1.6583 3.0475 0.9056 3.8061 8.8173 4.5784 23.4440 35.5194 1.0439 12.4584 34.2858 34.6256 4.7974 3.2581 21.4605 7.2437 15.6456 6.8194 29.4674 49.0086 23.1823 11.5045 7.8815 14.7464 7.7620 6.8274 3.8844 2.7888 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 -0.12 -0.42 -0.22 -0.41 0.00 0.00 0.40 0.42 0.22 -0.41 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 0.10 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 -0.18 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.15 0.43 -0.03 0.00 0.00 0.00 -0.69 -0.43 0.03 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 0.00 0.29 0.00 0.00 0.03 0.00 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 0.22 0.00 0.00 -0.17 0.00 0.00 0.12 0.00 0.00 -0.03 0.00 0.00 -0.15 0.00 0.00 -0.23 0.00 0.00 -0.42 0.00 0.00 0.09 -0.11 -0.14 -0.17 0.00 0.00 0.08 0.11 0.14 -0.17 0.00 0.00 -0.38 0.00 0.00 -0.52 0.00 0.00 0.04 0.00 0.00 -0.19 0.00 0.00 0.20 0.00 0.00 0.16 0.00 0.00 0.13 0.00 0.00 0.22 0.00 0.00 -0.20 0.00 0.00 -0.07 0.00 0.00 -0.15 0.00 0.00 -0.04 0.00 0.00 0.35 0.00 0.00 -0.49 0.20 -0.13 -0.07 0.00 0.00 -0.33 -0.20 0.13 -0.07 0.00 0.00 -0.40 0.00 0.00 -0.12 -0.06 -0.08 0.00 -0.16 0.00 0.00 0.01 0.09 0.00 -0.03 -0.05 0.00 0.01 -0.03 0.00 -0.05 -0.04 0.00 0.01 -0.04 0.00 0.31 0.05 0.00 0.00 -0.03 0.00 -0.10 0.10 0.00 -0.05 -0.06 0.00 -0.01 -0.04 0.00 0.50 -0.07 0.01 0.33 0.39 0.00 0.50 -0.07 -0.01 0.02 -0.04 0.00 -0.14 0.18 0.00 0.05 -0.18 0.00 -0.12 -0.08 0.00 0.21 0.07 0.00 0.10 -0.02 0.00 0.19 -0.16 0.00 -0.07 0.17 0.00 -0.10 -0.01 0.00 -0.07 -0.10 0.00 -0.11 0.19 0.00 -0.01 0.13 0.00 -0.05 0.29 0.00 -0.40 -0.15 0.00 -0.22 0.00 -0.01 -0.08 -0.39 0.00 -0.22 0.00 0.01 -0.16 0.22 0.00 -0.09 0.30 0.00 0.09 0.08 0.00 0.14 0.16 0.00 0.00 0.06 0.00 0.07 -0.22 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