Gaussian 09 GINC-KIMIK2027 CBGUSER 000274854 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1765999999999 0 1 AuxInfo=1/0/N:9,12,10,11,17,16,15,6,7,14,18,13,5,8,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.1,16.2,17.2/rA:30NN2N2N1C3C3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:s1;s2;;s1;s5;s5;s3;s1;s6;s7;s10s11;s8;s8;s13;s14;s15s16;s4s13;s6;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28128.inp" -scrdir="/scratch/" chk=000274854.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274854 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 2 5 9 3 8 18 6 7 10 19 11 20 13 14 21 22 23 12 24 12 25 26 15 18 16 27 17 28 17 29 30 1.3259 1.45 1.491 1.2792 1.4321 1.1574 1.4072 1.4047 1.3959 1.0877 1.3971 1.0917 1.4158 1.4139 1.1031 1.1096 1.1031 1.399 1.0897 1.398 1.0901 1.0883 1.4095 1.4297 1.39 1.0922 1.3911 1.0915 1.4038 1.0908 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 A44 A45 A46 A47 2 2 5 1 2 1 1 6 5 5 10 5 5 11 3 3 13 1 1 1 21 21 22 6 6 12 7 7 12 10 10 11 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 9 9 3 8 6 7 7 10 19 19 11 20 20 13 14 14 21 22 23 22 23 23 12 24 24 12 25 25 11 26 26 15 18 18 16 27 27 17 28 28 17 29 29 16 30 30 128.7909 112.8308 118.3754 119.9169 116.9989 118.8812 120.5893 120.5217 119.332 120.8704 119.793 119.2734 120.7716 119.9522 126.5165 114.0387 119.3407 110.7575 110.9799 109.7769 107.7968 109.6536 107.8051 120.471 119.6106 119.9177 120.5562 119.4538 119.99 119.8443 120.0567 120.0987 119.5977 122.2054 118.1966 120.147 119.0175 120.8353 120.4153 119.3351 120.2496 120.5328 119.8135 119.6538 119.9663 120.1434 119.8902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 4 4 18 18 13 13 1 1 -1 -2 181.0498 estimate D2E/DX2|estimate D2E/DX2 179.868 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 5 9 2 2 9 9 2 2 2 5 5 5 1 2 2 1 1 7 7 1 1 6 6 5 5 19 19 5 5 20 20 3 3 14 14 3 3 13 13 6 6 24 24 7 7 25 25 8 8 18 18 8 8 27 27 13 13 28 28 14 14 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 5 5 5 5 9 9 9 9 9 9 3 8 8 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 3 6 7 6 7 21 22 23 21 22 23 8 13 14 10 19 10 19 11 20 11 20 12 24 12 24 12 25 12 25 15 18 15 18 16 27 16 27 11 26 11 26 10 26 10 26 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 30 0.0445 -179.3101 -140.3186 40.6936 39.0053 -139.9824 98.6327 -21.0638 -140.1351 -80.7955 159.508 40.4367 -178.7429 27.7793 -155.9848 -178.6117 2.1614 0.3768 -178.8502 178.8281 -1.782 -0.143 179.2469 -0.2738 -179.9696 178.9617 -0.7342 -0.1968 179.8231 -179.5918 0.4281 175.9869 -3.8081 -0.0693 -179.8643 -176.567 3.3008 -0.037 179.8309 -0.0611 -179.8632 179.6339 -0.1682 0.2998 -179.8982 -179.7203 0.0817 0.142 -179.8742 179.9452 -0.0709 0.0727 -179.9119 -179.7928 0.2227 -0.1075 179.933 179.9088 -0.0507 -0.0005 179.9591 179.9841 -0.0563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7776 LenP2D= 25572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.33D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00754 0.01044 0.01197 0.01693 0.01790 0.01884 0.01908 0.01933 0.02046 0.02057 0.02070 0.02079 0.02083 0.02105 0.02107 0.02117 0.02122 0.02126 0.02130 0.02133 0.02163 0.02921 0.07087 0.07164 0.07599 0.07904 0.09310 0.15179 0.15818 0.15915 0.16000 0.16000 0.16000 0.16001 0.16005 0.16011 0.16023 0.16046 0.16329 0.21085 0.21540 0.22010 0.22281 0.22743 0.23750 0.24386 0.24772 0.25004 0.25191 0.28872 0.32536 0.32728 0.33323 0.33392 0.34148 0.34504 0.34562 0.34642 0.34726 0.34815 0.34865 0.34964 0.34996 0.35119 0.35487 0.39624 0.40818 0.41098 0.41129 0.41572 0.43178 0.44512 0.44701 0.45287 0.45390 0.45999 0.46136 0.46539 0.48570 0.52019 0.66070 0.93400 1.23417 RFO step: Lambda=-8.08247131D-07. 1 2 0.00138511 0.00000079 0.00000044 0.00000022 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 R26 R27 R28 R29 R30 R31 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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.58221 2.71396 2.80169 2.48772 2.70072 2.26461 2.69834 2.69635 2.66127 2.06429 2.66503 2.05637 2.72026 2.68390 2.08729 2.07616 2.08638 2.67122 2.07034 2.66914 2.07072 2.06929 2.69068 2.72153 2.65920 2.06825 2.66129 2.06924 2.67551 2.06947 2.06845 2.26977 1.91841 2.09499 2.07709 1.94694 2.05954 2.15079 2.07284 2.10312 2.10916 2.07091 2.09114 2.07789 2.11415 2.21566 1.99745 2.07001 1.93545 1.86771 1.93260 1.90984 1.90945 1.90819 2.10611 2.07943 2.09764 2.11745 2.07228 2.09345 2.07571 2.10204 2.10544 2.08024 2.16575 2.03717 2.11956 2.04942 2.11419 2.11572 2.06817 2.09929 2.09469 2.09093 2.09757 2.08614 2.09387 2.10317 3.26380 3.14160 0.00034 -3.13487 -3.09525 0.05117 0.03941 -3.09736 2.03867 -0.04315 -2.12138 -1.09728 3.10408 1.02586 -3.12783 0.08828 -3.06562 -3.13708 0.00581 -0.00009 -3.14039 3.13612 -0.00771 -0.00061 3.13875 0.00044 -3.14092 3.14076 -0.00060 0.00099 -3.14087 -3.13832 0.00301 3.13138 -0.00337 0.00255 -3.13220 -3.13482 0.00896 -0.00444 3.13935 -0.00007 3.14124 3.14128 -0.00060 -0.00064 3.14123 3.14122 -0.00009 0.00073 -3.13921 3.13597 -0.00396 0.00300 -3.13918 -3.14086 0.00014 -0.00222 -3.14140 3.13768 -0.00150 0.00038 3.13955 -3.14062 -0.00145 0.00012 0.00004 -0.00001 0.00000 0.00009 -0.00032 0.00016 0.00010 -0.00001 -0.00005 0.00007 -0.00007 -0.00004 0.00010 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00025 -0.00017 -0.00008 0.00046 0.00016 -0.00001 0.00012 -0.00011 0.00004 0.00001 -0.00005 0.00003 -0.00003 -0.00001 0.00005 -0.00003 -0.00002 0.00003 -0.00006 0.00001 -0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00012 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 -0.00036 0.00017 -0.00034 0.00017 -0.00015 0.00023 0.00017 -0.00006 -0.00002 0.00005 -0.00002 -0.00015 0.00009 0.00000 -0.00002 -0.00003 0.00008 0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00009 0.00003 -0.00003 0.00000 0.00001 0.00007 0.00001 0.00001 0.00026 -0.00009 -0.00018 0.00037 0.00027 0.00003 0.00020 -0.00024 0.00006 0.00009 -0.00014 0.00012 -0.00023 0.00011 0.00008 -0.00016 0.00008 -0.00001 -0.00013 -0.00008 -0.00007 0.00013 0.00016 0.00014 -0.00011 -0.00002 0.00006 -0.00011 0.00005 -0.00014 0.00004 0.00010 -0.00001 -0.00010 0.00011 -0.00006 0.00007 -0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00053 -0.00022 0.00044 -0.00036 0.00040 0.00071 0.00126 0.00157 -0.00083 -0.00066 -0.00073 -0.00154 -0.00137 -0.00144 0.00052 0.00154 0.00124 0.00074 0.00096 0.00045 0.00066 -0.00088 -0.00142 -0.00057 -0.00111 -0.00004 0.00003 -0.00025 -0.00019 0.00029 0.00025 0.00085 0.00080 -0.00056 -0.00059 -0.00024 -0.00028 0.00045 0.00055 0.00017 0.00028 -0.00025 -0.00023 -0.00031 -0.00030 0.00012 0.00011 0.00017 0.00015 0.00010 0.00011 0.00014 0.00014 0.00004 -0.00004 -0.00006 -0.00015 0.00012 0.00009 0.00011 0.00009 -0.00019 -0.00017 -0.00010 -0.00008 0.00014 0.00017 -0.00015 0.00029 -0.00001 -0.00012 0.00016 0.00001 0.00001 -0.00014 0.00005 -0.00011 0.00009 0.00010 0.00002 0.00001 0.00004 -0.00003 -0.00001 -0.00004 0.00000 0.00001 -0.00004 -0.00004 0.00001 0.00000 0.00003 0.00001 -0.00005 0.00001 -0.00001 0.00011 -0.00048 0.00036 0.00023 0.00023 0.00029 -0.00015 -0.00013 0.00009 0.00004 -0.00013 0.00003 0.00008 -0.00011 0.00028 -0.00012 -0.00015 0.00019 -0.00027 0.00017 -0.00020 0.00007 0.00003 -0.00002 0.00002 0.00001 0.00005 0.00008 -0.00013 -0.00001 0.00010 -0.00009 -0.00001 0.00006 -0.00005 0.00013 -0.00001 -0.00013 0.00011 -0.00006 -0.00005 -0.00003 -0.00006 0.00010 -0.00006 -0.00003 0.00009 -0.00055 0.00033 -0.00053 0.00060 0.00071 -0.00057 -0.00052 -0.00180 0.00063 0.00093 0.00096 0.00163 0.00193 0.00197 -0.00067 -0.00301 -0.00203 -0.00088 -0.00061 0.00034 0.00061 0.00087 0.00058 -0.00042 -0.00071 0.00006 -0.00008 -0.00021 -0.00034 0.00011 0.00010 0.00040 0.00039 0.00085 0.00048 -0.00017 -0.00054 -0.00059 -0.00053 0.00030 0.00036 -0.00037 0.00015 -0.00024 0.00029 0.00029 -0.00023 0.00030 -0.00022 -0.00006 -0.00009 0.00028 0.00025 -0.00021 -0.00020 -0.00027 -0.00026 0.00016 -0.00011 0.00020 -0.00007 -0.00003 0.00024 -0.00004 0.00023 0.00022 -0.00019 0.00002 -0.00005 0.00016 -0.00027 0.00039 0.00018 -0.00005 -0.00016 0.00010 -0.00013 -0.00006 0.00020 0.00002 -0.00002 0.00001 0.00005 0.00002 -0.00006 0.00003 0.00001 -0.00002 0.00005 0.00004 -0.00003 0.00003 0.00002 0.00002 0.00002 0.00000 0.00037 -0.00056 0.00019 0.00060 0.00050 0.00032 0.00005 -0.00037 0.00014 0.00013 -0.00027 0.00015 -0.00015 -0.00001 0.00036 -0.00028 -0.00007 0.00018 -0.00040 0.00009 -0.00028 0.00020 0.00019 0.00011 -0.00010 -0.00002 0.00011 -0.00003 -0.00008 -0.00015 0.00015 0.00000 -0.00002 -0.00004 0.00006 0.00007 0.00007 -0.00014 0.00011 -0.00003 -0.00009 -0.00006 -0.00003 0.00009 -0.00004 -0.00004 0.00008 -0.00109 0.00011 -0.00009 0.00024 0.00110 0.00014 0.00074 -0.00023 -0.00021 0.00027 0.00023 0.00009 0.00057 0.00053 -0.00015 -0.00146 -0.00078 -0.00013 0.00035 0.00079 0.00128 -0.00002 -0.00084 -0.00099 -0.00182 0.00002 -0.00005 -0.00046 -0.00053 0.00040 0.00035 0.00124 0.00119 0.00029 -0.00012 -0.00041 -0.00082 -0.00014 0.00002 0.00048 0.00064 -0.00062 -0.00009 -0.00055 -0.00001 0.00042 -0.00012 0.00047 -0.00007 0.00004 0.00001 0.00042 0.00039 -0.00016 -0.00024 -0.00033 -0.00041 0.00028 -0.00001 0.00031 0.00001 -0.00022 0.00007 -0.00014 0.00015 2.58244 2.71377 2.80171 2.48767 2.70088 2.26434 2.69873 2.69653 2.66122 2.06414 2.66513 2.05624 2.72020 2.68409 2.08731 2.07614 2.08639 2.67128 2.07035 2.66908 2.07074 2.06930 2.69066 2.72158 2.65924 2.06822 2.66132 2.06927 2.67553 2.06949 2.06845 2.27014 1.91785 2.09518 2.07770 1.94744 2.05986 2.15084 2.07247 2.10326 2.10929 2.07063 2.09130 2.07774 2.11414 2.21602 1.99716 2.06994 1.93563 1.86731 1.93269 1.90956 1.90966 1.90838 2.10622 2.07934 2.09763 2.11756 2.07225 2.09337 2.07556 2.10219 2.10544 2.08023 2.16571 2.03723 2.11964 2.04949 2.11405 2.11583 2.06814 2.09921 2.09463 2.09090 2.09766 2.08610 2.09383 2.10325 3.26271 3.14171 0.00025 -3.13462 -3.09415 0.05130 0.04015 -3.09759 2.03846 -0.04288 -2.12114 -1.09719 3.10465 1.02639 -3.12798 0.08682 -3.06641 -3.13721 0.00616 0.00070 -3.13911 3.13611 -0.00855 -0.00160 3.13693 0.00045 -3.14097 3.14030 -0.00113 0.00139 -3.14052 -3.13707 0.00420 3.13167 -0.00349 0.00214 -3.13302 -3.13497 0.00898 -0.00396 3.13999 -0.00070 3.14115 3.14073 -0.00061 -0.00023 3.14111 -3.14150 -0.00016 0.00077 -3.13919 3.13639 -0.00357 0.00284 -3.13942 -3.14120 -0.00027 -0.00194 -3.14142 3.13799 -0.00149 0.00016 3.13962 -3.14077 -0.00130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000460 0.000065 0.006365 0.001385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.406971e-07 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 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 2 5 9 3 8 18 6 7 10 19 11 20 13 14 21 22 23 12 24 12 25 26 15 18 16 27 17 28 17 29 30 1.3664 1.4362 1.4826 1.3164 1.4292 1.1984 1.4279 1.4268 1.4083 1.0924 1.4103 1.0882 1.4395 1.4203 1.1045 1.0987 1.1041 1.4136 1.0956 1.4124 1.0958 1.095 1.4238 1.4402 1.4072 1.0945 1.4083 1.095 1.4158 1.0951 1.0946 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-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|-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 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 A40 A41 A42 A43 A44 A45 A46 A47 2 2 5 1 2 1 1 6 5 5 10 5 5 11 3 3 13 1 1 1 21 21 22 6 6 12 7 7 12 10 10 11 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 9 9 3 8 6 7 7 10 19 19 11 20 20 13 14 14 21 22 23 22 23 23 12 24 24 12 25 25 11 26 26 15 18 18 16 27 27 17 28 28 17 29 29 16 30 30 130.048 109.917 120.034 119.0088 111.5512 118.003 123.2313 118.7651 120.4996 120.8462 118.6542 119.8138 119.0544 121.1317 126.9482 114.4453 118.6029 110.893 107.0118 110.7296 109.4257 109.4036 109.3312 120.6711 119.1427 120.1862 121.3212 118.733 119.9458 118.9293 120.4379 120.6328 119.1892 124.0883 116.7215 121.4421 117.4234 121.1344 121.2216 118.4976 120.2807 120.0167 119.8014 120.1818 119.5271 119.9698 120.503 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-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 = -0.0001|-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 = -0.0001|-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 A48 4 18 13 1 -1 187.002 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 5 9 2 2 9 9 2 2 2 5 5 5 1 2 2 1 1 7 7 1 1 6 6 5 5 19 19 5 5 20 20 3 3 14 14 3 3 13 13 6 6 24 24 7 7 25 25 8 8 18 18 8 8 27 27 13 13 28 28 14 14 29 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 5 5 5 5 9 9 9 9 9 9 3 8 8 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 3 6 7 6 7 21 22 23 21 22 23 8 13 14 10 19 10 19 11 20 11 20 12 24 12 24 12 25 12 25 15 18 15 18 16 27 16 27 11 26 11 26 10 26 10 26 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 0.0195 -179.6148 -177.3449 2.9316 2.258 -177.4655 116.8071 -2.4725 -121.5459 -62.8696 177.8508 58.7774 -179.2114 5.0582 -175.6473 -179.7415 0.3329 -0.0053 -179.9309 179.6866 -0.4415 -0.0349 179.8369 0.025 -179.9614 179.9523 -0.0341 0.0567 -179.9585 -179.8124 0.1724 179.4147 -0.1931 0.1462 -179.4616 -179.6122 0.5135 -0.2544 179.8713 -0.0042 179.9795 179.9821 -0.0342 -0.0369 179.9794 -180.0215 -0.0052 0.0417 -179.8633 179.678 -0.227 0.172 -179.8617 -179.9583 0.008 -0.1272 -179.9892 179.7761 -0.0859 0.0216 179.8829 -179.9445 -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|-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 0 0 0 0 0 0 0 0 0 0 0 224.1765999999999 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5.013183 4.633333 5.953623 4.601049 0.000000 4.676065 5.184436 4.625280 8.378048 3.440730 3.911027 2.162263 5.798998 5.961026 3.430457 1.095776 2.177367 7.144863 5.828308 8.248541 7.140058 8.255990 7.662396 5.003161 2.499820 6.219113 6.759104 6.160567 4.343237 0.000000 5.384035 6.380998 6.293019 9.470607 3.949113 3.444399 3.452307 7.655547 6.219310 2.183007 2.184089 1.095023 8.842897 7.994150 10.109180 9.371476 10.351108 9.019791 4.330997 4.355562 6.212935 7.241954 6.158602 2.519164 2.517401 0.000000 4.768489 3.837361 2.537266 5.843395 4.965463 6.366763 4.185577 2.155650 6.102544 7.003312 5.119976 6.483062 3.439014 1.094473 3.908117 2.184190 3.444870 4.691422 7.116468 3.106482 6.688349 6.096711 6.761721 8.096026 4.982867 7.280804 0.000000 6.208170 4.877653 4.726180 3.331402 7.385429 8.647335 7.561534 3.455100 6.592293 9.847495 8.917684 9.981131 2.171202 3.908781 1.094996 3.436229 2.176568 2.614038 8.814694 6.785728 7.262241 5.771190 7.262279 10.796536 9.246117 11.010656 5.002986 0.000000 6.872404 5.686589 4.566255 6.560110 7.335802 8.758865 6.680710 3.452942 8.016068 9.488767 7.630559 8.999253 3.939244 2.170535 3.434489 1.095114 2.182390 5.376687 9.411814 5.604982 8.640810 7.730388 8.713572 10.578086 7.427660 9.783751 2.517384 4.345471 0.000000 7.428528 6.074778 5.372972 5.604809 8.298546 9.692969 8.038391 3.950921 8.207939 10.685012 9.224391 10.488058 3.455987 3.439448 2.172892 2.185376 1.094575 4.611037 10.108899 7.054276 8.869809 7.602196 8.912890 11.729458 9.259882 11.405794 4.356038 2.507221 2.521976 0.000000 0.8783368 0.2272418 0.1809852 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7744 LenP2D= 25470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -758.323914268764 -758.267593055512 0.056321213252 -758.507128178555 -0.239535123043 -758.550696743422 -0.043568564867 -758.581743741541 -0.031046998119 -758.591673508081 -0.009929766540 -758.593009704281 -0.001336196200 -758.593121290355 -0.000111586074 -758.593154767628 -0.000033477273 -758.593190976839 -0.000036209211 -758.593190980870 -0.000000004032 -758.593191254137 -0.000000273267 -758.593191347766 -0.000000093629 -758.593191369280 -0.000000021514 -758.593191372702 -0.000000003422 -758.593191372871 -0.000000000170 -758.593191372916 -0.000000000044 -758.593191372925 -0.000000000009 -758.593191373 18 7.554634310256e+02 -4.073191874087e+03 1.404670966571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.84740626e-01 8.41128038e-01 -4.91945477e-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 25 26 27 28 29 30 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.026884970 -0.017516286 0.005281756 -0.032909666 -0.027105431 -0.003622017 0.001334437 0.038462178 0.000010754 0.006655710 -0.081659107 0.030668797 -0.015089751 -0.005704027 -0.002419630 -0.002042314 -0.005035922 -0.002515780 -0.009575906 0.005019504 0.005969824 0.021825520 -0.001060448 -0.002244229 -0.002633899 -0.001808362 0.000394237 0.009267195 -0.002730511 -0.004821494 -0.000814943 0.007535012 0.006236037 0.009416110 0.005879424 0.000712524 -0.001028885 -0.008473264 0.001683065 0.007165249 0.000545036 0.000505128 -0.007092591 -0.005959509 0.002935850 -0.004542628 0.010845619 -0.004468876 -0.010213123 0.005839042 -0.001419021 -0.004706950 0.072981990 -0.027162428 -0.000707640 -0.003779576 -0.002511711 -0.000316350 -0.001244760 -0.001100106 0.001536567 -0.001126332 -0.001220168 0.001998448 0.009265620 -0.001182470 0.001445450 0.001693023 -0.001272018 0.003261714 -0.001135845 -0.002062429 -0.000058498 0.002669450 0.002449680 0.004038760 0.002537867 0.000515773 0.002391144 -0.001269537 0.000735833 -0.001153867 -0.001774669 0.000935779 -0.000383906 0.002925128 -0.001157940 -0.003950358 0.001184692 0.000145280 0.081659107 0.014956649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -758.605326457491 -758.605511451990 -0.000184994500 -758.605507865450 0.000003586541 -758.605512500575 -0.000004635125 -758.605473957779 0.000038542796 -758.605473318105 0.000000639674 -758.605474229657 -0.000000911552 -758.605474343827 -0.000000114170 -758.605474447340 -0.000000103513 -758.605474450089 -0.000000002749 -758.605474450116 -0.000000000027 -758.605474450258 -0.000000000142 -758.605474450240 0.000000000018 -758.605474450 13 7.547933276075e+02 -4.056805758493e+03 1.396814553319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -14.090300 -14.081763 -14.033909 -14.003327 -9.965330 -9.959893 -9.951808 -9.943961 -9.937309 -9.929319 -9.925199 -9.922046 -9.920463 -9.920143 -9.918249 -9.914770 -9.914083 -9.908723 -0.993930 -0.878267 -0.827141 -0.797059 -0.783187 -0.723542 -0.709308 -0.696207 -0.686040 -0.658724 -0.613482 -0.592449 -0.561085 -0.555922 -0.531090 -0.513725 -0.480135 -0.460001 -0.443707 -0.438645 -0.436380 -0.419212 -0.408829 -0.400375 -0.394614 -0.387365 -0.381301 -0.362762 -0.352506 -0.350342 -0.339269 -0.335325 -0.331839 -0.323420 -0.309415 -0.306438 -0.293807 -0.287029 -0.282766 -0.243410 -0.236821 -0.235865 -0.197532 -0.194824 -0.107344 -0.068099 -0.047398 -0.037024 -0.017872 -0.003256 0.031077 0.062046 0.087372 0.090629 0.094458 0.097028 0.110348 0.113738 0.114914 0.124310 0.126627 0.131081 0.140148 0.146001 0.152334 0.161871 0.164799 0.171362 0.188591 0.196084 0.205347 0.218919 0.223176 0.229038 0.242220 0.243938 0.256469 0.259805 0.271405 0.273954 0.275980 0.291168 0.294558 0.301820 0.303218 0.317024 0.325982 0.329783 0.331532 0.338791 0.349045 0.352832 0.361044 0.369571 0.373394 0.374966 0.378311 0.390648 0.390864 0.393664 0.399764 0.401698 0.403126 0.406559 0.410507 0.420931 0.425565 0.432071 0.433619 0.459607 0.466664 0.468239 0.476064 0.488262 0.499091 0.503714 0.548993 0.562833 0.571550 0.596741 0.605374 0.607717 0.610486 0.616841 0.631464 0.637197 0.642817 0.653392 0.656687 0.677727 0.694118 0.707253 0.728676 0.764937 0.796734 0.846515 0.865150 0.879072 0.893725 0.897888 0.921027 0.938716 0.953488 0.964495 0.985212 0.994992 0.998365 1.006450 1.042888 1.071666 1.088525 1.118247 1.120203 1.130285 1.146380 1.155847 1.187928 1.225282 1.251258 1.270566 1.308680 1.349461 1.388821 1.421790 1.451976 1.488989 1.542818 1.546094 22.257731 22.270873 22.511837 22.546723 22.553329 22.554177 22.561610 22.612286 22.628002 22.657830 22.673965 22.683394 22.756377 22.766149 31.401634 31.511281 31.520499 31.572277 22.045984 22.046106 22.044712 22.047876 15.957053 15.954681 15.954854 15.948284 15.956106 15.954812 15.955870 15.955765 15.954344 15.954753 15.955674 15.955574 15.956053 15.954160 2.078909 1.976018 2.164381 1.616484 1.556748 1.735395 1.656505 1.617633 1.632988 1.695172 1.692787 1.607246 1.562615 1.482255 1.456201 1.354551 1.472872 1.434232 1.338027 1.338729 1.195380 1.372135 1.300813 1.380981 1.388635 1.216379 1.131774 1.228594 1.464828 1.271844 1.523533 1.097923 1.410289 1.538657 1.448618 1.242233 1.945218 1.543219 1.304633 1.249628 1.211244 1.242044 2.018338 1.647313 1.806806 1.538531 1.380166 1.559486 1.864013 1.917257 1.759698 1.883247 1.438284 1.282426 1.714317 1.319829 1.839844 1.704646 1.592820 1.190711 1.232226 1.202335 1.258569 1.446435 1.592324 1.086650 1.630180 2.000179 1.432048 1.335247 1.237611 1.337397 1.275544 1.339144 1.756159 1.283460 1.441127 1.256532 1.566497 1.375421 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PT3215.600S Fri Mar 9 13:32:23 2018 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 25 26 27 28 29 30 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.212018 0.009715 -0.160392 -0.019939 0.420827 -0.345515 -0.314501 0.077807 -0.627059 -0.223247 -0.224622 -0.243707 0.274165 -0.357545 -0.357628 -0.204388 -0.240357 -0.221632 0.242100 0.272100 0.230512 0.289245 0.237752 0.233403 0.235606 0.236484 0.259772 0.257767 0.235878 0.239418 0.00000 -9.95989 -9.95181 -9.94396 -9.93731 -9.92932 -9.92520 -9.92205 -9.92046 -9.92014 -9.91825 -9.91477 -9.91408 -9.90872 -0.99393 -0.87827 -0.82714 -0.79706 -0.78319 -0.72354 -0.70931 -0.69621 -0.68604 -0.65872 -0.61348 -0.59245 -0.56109 -0.55592 -0.53109 -0.51373 -0.48013 -0.46000 -0.44371 -0.43864 -0.43638 -0.41921 -0.40883 -0.40037 -0.39461 -0.38737 -0.38130 -0.36276 -0.35251 -0.35034 -0.33927 -0.33532 -0.33184 -0.32342 -0.30942 -0.30644 -0.29381 -0.28703 -0.28277 -0.24341 -0.23682 -0.23587 -0.19753 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15926 0.83094 0.83033 0.74102 0.91535 0.97568 1.14765 0.06999 0.09631 0.39796 1.16007 0.82988 0.91529 0.84474 0.93247 1.02705 0.84804 0.15212 0.05082 0.27436 1.15986 0.83003 0.89122 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0.09241 0.11222 0.23359 1.17443 0.81415 0.75861 0.52364 0.91477 0.94443 0.74199 -0.03242 0.12686 0.23847 1.17440 0.81417 0.75556 0.52781 0.94054 0.91043 0.75871 0.13291 -0.01814 0.24335 1.17463 0.81359 0.79138 0.30670 0.77355 0.95083 0.78907 0.25557 0.12564 0.20985 0.51774 0.23516 0.50551 0.17991 0.51073 0.25235 0.50414 0.18957 0.51055 0.25123 0.51576 0.25590 0.51560 0.25610 0.51541 0.25203 0.51217 0.24032 0.51339 0.22993 0.51495 0.25051 0.51457 0.24748 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 25 26 27 28 29 30 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.164497 -0.034836 -0.165845 -0.059794 0.366225 -0.344549 -0.297560 0.102440 -0.655684 -0.232430 -0.226186 -0.240608 0.272172 -0.347273 -0.345098 -0.204927 -0.239744 -0.190819 0.247109 0.314586 0.236924 0.306289 0.238220 0.228339 0.228300 0.232564 0.247510 0.256680 0.234545 0.237949 0.00000 8.03953117e-01 9.48925630e-01 -5.01800020e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0434 2.4119 -0.1275 3.1638 -83.8112 -99.4253 -110.1060 -15.9451 0.6373 0.9289 13.9696 -1.6444 -12.3252 -15.9451 0.6373 0.9289 -24.0719 40.3544 18.3418 33.1234 30.6500 5.3510 -12.1865 -12.4341 5.1151 6.0541 -5145.1026 -1647.0711 -140.8106 55.9987 -61.0468 -4.5203 -10.7130 -112.1241 -11.7070 -1199.6118 -1144.7235 -319.1804 7.0256 -24.7183 69.7953 0 -758.6054745 5.382E-9 7.063E-5 10.3860722,-1.2225875,-9.1634846,-11.8548241,0.4738447,0.6905986 C01 [X(C14H12N4)] 0.8039531 0.9489256 -0.05018 @ 0.000039418 -0.000017630 0.000011217 0.000135545 0.000099263 0.000023818 -0.000164014 -0.000097174 -0.000040088 0.000042081 0.000315161 -0.000013223 -0.000202109 -0.000104481 0.000024719 0.000136789 -0.000069215 -0.000019187 -0.000013489 0.000095731 0.000055860 -0.000068371 -0.000108002 0.000051738 0.000031605 -0.000003203 0.000030060 -0.000037556 -0.000035818 -0.000021061 0.000061228 -0.000008881 -0.000002292 0.000024082 0.000053306 0.000017382 0.000002895 0.000073130 0.000000272 0.000026250 0.000063807 0.000008486 0.000041842 -0.000003390 -0.000006916 -0.000012659 0.000027811 -0.000008976 -0.000026238 0.000004945 0.000012561 -0.000054327 -0.000350677 -0.000018191 0.000029621 0.000058798 -0.000022742 0.000057551 -0.000035827 -0.000057421 -0.000025498 -0.000011202 -0.000017551 -0.000002626 0.000031925 -0.000038302 0.000001337 -0.000002020 0.000004384 0.000004611 -0.000004768 0.000000537 0.000005898 0.000009196 0.000019848 0.000001860 0.000014971 -0.000000159 -0.000023671 0.000007391 -0.000012177 -0.000008708 -0.000006317 -0.000000702 0.000001618 0.000011879 0.000015751 -0.000004962 -0.000008709 0.000002354 224.1765999999999 AuxInfo=1/0/N:9,12,10,11,17,16,15,6,7,14,18,13,5,8,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.1,16.2,17.2/rA:30NN2N2N1C3C3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:s1;s2;;s1;s5;s5;s3;s1;s6;s7;s10s11;s8;s8;s13;s14;s15s16;s4s13;s6;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000274854 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1765999999999 0 1 AuxInfo=1/0/N:9,12,10,11,17,16,15,6,7,14,18,13,5,8,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.1,16.2,17.2/rA:30NN2N2N1C3C3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:s1;s2;;s1;s5;s5;s3;s1;s6;s7;s10s11;s8;s8;s13;s14;s15s16;s4s13;s6;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28902.inp" -scrdir="/scratch/" chk=000274854-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 000274854 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000345 0.000074 0.127954 0.031209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.536490e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1146.5924066155 204 480 204 62 62 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 30 30 30 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 0 0 0 0 0 0 224.1765999999999 AuxInfo=1/0/N:9,12,10,11,17,16,15,6,7,14,18,13,5,8,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.1,16.2,17.2/rA:30NN2N2N1C3C3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:s1;s2;;s1;s5;s5;s3;s1;s6;s7;s10s11;s8;s8;s13;s14;s15s16;s4s13;s6;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.366448 0.000000 2.311902 1.316444 0.000000 4.112493 3.215264 4.008453 0.000000 1.436164 2.540696 2.929379 5.531773 0.000000 2.455024 3.772700 4.338794 6.452075 1.427899 0.000000 2.518819 3.101354 2.842138 6.297477 1.426846 2.456756 0.000000 3.555558 2.271063 1.429159 3.687782 4.347967 5.744143 4.212540 0.000000 1.482588 2.333563 3.574577 3.838749 2.528253 2.849177 3.859432 4.581419 0.000000 3.754032 4.990151 5.321721 7.820465 2.462384 1.408283 2.829521 6.750877 4.256003 0.000000 3.791800 4.505937 4.200625 7.693628 2.454724 2.815283 1.410275 5.517448 4.980105 2.434078 0.000000 4.289114 5.300288 5.280031 8.377505 2.854090 2.452002 2.460659 6.669197 5.157465 1.413552 1.412448 0.000000 4.141573 2.780962 2.566686 2.633673 5.240929 6.542611 5.396455 1.439500 4.768511 7.702052 6.763551 7.810860 0.000000 4.702944 3.546868 2.395739 4.996966 5.208404 6.634529 4.699379 1.420256 5.879734 7.452183 5.812090 7.112668 2.459025 0.000000 5.562240 4.198645 3.827113 3.458209 6.623236 7.948922 6.658308 2.469551 6.163187 9.077265 7.981468 9.105103 1.423846 2.813834 0.000000 5.982591 4.733766 3.714425 5.466412 6.589856 8.014828 6.104096 2.466243 7.045240 8.857695 7.190941 8.508647 2.844146 1.407187 2.439909 0.000000 6.346374 4.998714 4.278951 4.834520 7.204007 8.598862 6.963939 2.856351 7.169906 9.593487 8.173743 9.418553 2.467673 2.445007 1.408293 1.415822 0.000000 3.831930 2.649186 3.106144 1.198382 5.161001 6.279693 5.684003 2.543642 4.005526 7.575741 7.093257 7.941066 1.440174 3.810082 2.438350 4.281721 3.748525 0.000000 2.682706 4.045066 4.876664 6.280341 2.198117 1.092378 3.455970 6.210111 2.459991 2.156831 3.907387 3.430354 6.804862 7.251753 8.228184 8.589214 9.024615 6.312083 0.000000 2.753748 2.820238 2.126682 5.962486 2.174424 3.440272 1.088186 3.356235 4.225420 3.917678 2.181712 3.449611 4.658880 3.668486 5.821226 5.064393 5.996795 5.180748 4.355779 0.000000 2.141518 3.065297 4.234568 4.496012 2.859412 2.841876 4.221661 5.265084 1.104547 4.173142 5.200483 5.199591 5.475852 6.517431 6.847335 7.692059 7.838641 4.716414 2.256778 4.708403 0.000000 2.087633 2.282109 3.597188 2.809680 3.409532 3.925780 4.605151 4.291736 1.098655 5.333651 5.845253 6.164392 4.155629 5.681243 5.479649 6.697462 6.616294 3.161630 3.549869 4.754466 1.798405 0.000000 2.139111 3.094375 4.261643 4.407068 2.828536 2.815607 4.175813 5.299784 1.104065 4.133991 5.146092 5.147979 5.483091 6.577103 6.864137 7.752480 7.880476 4.674999 2.259726 4.666085 1.802571 1.796960 0.000000 4.618976 5.920649 6.357351 8.582037 3.448798 2.164780 3.925053 7.784291 4.855234 1.095576 3.431694 2.180774 8.673474 8.529677 10.066867 9.933349 10.635920 8.443546 2.465634 5.013183 4.633334 5.953624 4.601050 0.000000 4.676065 5.184436 4.625280 8.378048 3.440731 3.911027 2.162263 5.798998 5.961027 3.430457 1.095776 2.177366 7.144863 5.828308 8.248541 7.140058 8.255991 7.662396 5.003162 2.499820 6.219113 6.759104 6.160567 4.343237 0.000000 5.384035 6.380998 6.293019 9.470607 3.949112 3.444399 3.452306 7.655547 6.219309 2.183007 2.184088 1.095023 8.842896 7.994150 10.109179 9.371475 10.351109 9.019790 4.330996 4.355562 6.212934 7.241954 6.158602 2.519164 2.517401 0.000000 4.768489 3.837362 2.537266 5.843396 4.965463 6.366763 4.185577 2.155650 6.102544 7.003312 5.119976 6.483061 3.439014 1.094473 3.908117 2.184190 3.444871 4.691422 7.116468 3.106482 6.688349 6.096711 6.761721 8.096026 4.982867 7.280803 0.000000 6.208171 4.877652 4.726180 3.331401 7.385429 8.647335 7.561534 3.455101 6.592292 9.847495 8.917685 9.981131 2.171202 3.908782 1.094996 3.436229 2.176568 2.614038 8.814694 6.785728 7.262241 5.771190 7.262278 10.796536 9.246118 11.010656 5.002987 0.000000 6.872404 5.686589 4.566255 6.560110 7.335802 8.758865 6.680710 3.452942 8.016068 9.488767 7.630559 8.999253 3.939244 2.170535 3.434488 1.095114 2.182390 5.376687 9.411814 5.604982 8.640809 7.730387 8.713572 10.578086 7.427661 9.783751 2.517385 4.345471 0.000000 7.428528 6.074777 5.372971 5.604808 8.298546 9.692969 8.038390 3.950920 8.207938 10.685012 9.224391 10.488057 3.455987 3.439448 2.172891 2.185377 1.094574 4.611037 10.108899 7.054276 8.869808 7.602195 8.912889 11.729458 9.259882 11.405794 4.356038 2.507221 2.521976 0.000000 C14H12N4 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 0 0 0 0 0 0 224.1765999999999 AuxInfo=1/0/N:9,12,10,11,17,16,15,6,7,14,18,13,5,8,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.1,16.2,17.2/rA:30NN2N2N1C3C3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:s1;s2;;s1;s5;s5;s3;s1;s6;s7;s10s11;s8;s8;s13;s14;s15s16;s4s13;s6;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8783368 0.2272418 0.1809852 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= 8778 NPrTT= 45564 LenC2= 7744 LenP2D= 25470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -758.329027756388 -758.200547643801 0.128480112587 -758.527809595180 -0.327261951378 -758.573042081918 -0.045232486738 -758.593970695553 -0.020928613636 -758.604607614468 -0.010636918915 -758.605383907847 -0.000776293379 -758.605418497716 -0.000034589869 -758.605440719472 -0.000022221757 -758.605443464781 -0.000002745308 -758.605491705274 -0.000048240493 -758.605491720741 -0.000000015467 -758.605491866216 -0.000000145475 -758.605491928309 -0.000000062093 -758.605491959332 -0.000000031023 -758.605491960786 -0.000000001453 -758.605491960871 -0.000000000086 -758.605491960892 -0.000000000020 -758.605491960901 -0.000000000009 -758.605491961 19 7.547933432603e+02 -4.056806014278e+03 1.396814772441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941000. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.47D-15 1.08D-09 XBig12= 1.33D+03 2.97D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.47D-15 1.08D-09 XBig12= 2.35D+02 4.54D+00. 90 vectors produced by pass 2 Test12= 9.47D-15 1.08D-09 XBig12= 1.97D+00 1.60D-01. 90 vectors produced by pass 3 Test12= 9.47D-15 1.08D-09 XBig12= 1.34D-03 5.62D-03. 74 vectors produced by pass 4 Test12= 9.47D-15 1.08D-09 XBig12= 3.18D-07 8.12D-05. 16 vectors produced by pass 5 Test12= 9.47D-15 1.08D-09 XBig12= 3.06D-11 6.68D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.08D-09 XBig12= 2.60D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 452 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.621 13.144 211.031 0.336 -0.117 72.483 684.492 68.586 491.544 1.774 -1.360 110.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1835.500S Fri Mar 9 13:40:19 2018 -14.09030 -14.08176 -14.03390 -14.00332 -9.96534 -9.95988 -9.95180 -9.94395 -9.93731 -9.92931 -9.92519 -9.92204 -9.92046 -9.92015 -9.91825 -9.91477 -9.91408 -9.90872 -0.99393 -0.87827 -0.82714 -0.79706 -0.78319 -0.72354 -0.70930 -0.69621 -0.68604 -0.65872 -0.61348 -0.59245 -0.56108 -0.55592 -0.53109 -0.51373 -0.48013 -0.46000 -0.44371 -0.43864 -0.43638 -0.41921 -0.40883 -0.40037 -0.39461 -0.38736 -0.38130 -0.36276 -0.35250 -0.35034 -0.33927 -0.33532 -0.33184 -0.32342 -0.30941 -0.30643 -0.29381 -0.28703 -0.28276 -0.24341 -0.23682 -0.23586 -0.19753 -0.19482 -0.10734 -0.06810 -0.04740 -0.03702 -0.01787 -0.00325 0.03108 0.06204 0.08738 0.09063 0.09446 0.09703 0.11034 0.11375 0.11492 0.12431 0.12663 0.13108 0.14015 0.14601 0.15233 0.16186 0.16481 0.17137 0.18859 0.19610 0.20535 0.21892 0.22317 0.22904 0.24223 0.24395 0.25648 0.25984 0.27143 0.27399 0.27597 0.29117 0.29457 0.30184 0.30323 0.31705 0.32600 0.32978 0.33154 0.33879 0.34905 0.35283 0.36106 0.36957 0.37340 0.37498 0.37832 0.39066 0.39089 0.39366 0.39979 0.40171 0.40313 0.40656 0.41052 0.42093 0.42557 0.43207 0.43364 0.45962 0.46666 0.46821 0.47606 0.48825 0.49910 0.50372 0.54899 0.56284 0.57154 0.59674 0.60538 0.60772 0.61049 0.61685 0.63146 0.63720 0.64280 0.65340 0.65669 0.67772 0.69412 0.70725 0.72866 0.76496 0.79672 0.84652 0.86514 0.87906 0.89373 0.89789 0.92103 0.93873 0.95349 0.96451 0.98520 0.99499 0.99838 1.00646 1.04292 1.07166 1.08855 1.11826 1.12023 1.13031 1.14639 1.15585 1.18793 1.22528 1.25126 1.27057 1.30868 1.34945 1.38879 1.42179 1.45197 1.48899 1.54283 1.54610 22.25774 22.27087 22.51184 22.54672 22.55333 22.55418 22.56161 22.61229 22.62800 22.65784 22.67397 22.68340 22.75638 22.76615 31.40164 31.51128 31.52050 31.57229 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 25 26 27 28 29 30 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.164607 -0.034878 -0.165866 -0.059851 0.366349 -0.344689 -0.297494 0.102510 -0.655723 -0.232405 -0.226224 -0.240604 0.272221 -0.347263 -0.345164 -0.204924 -0.239762 -0.190748 0.247168 0.314537 0.236941 0.306331 0.238231 0.228353 0.228317 0.232564 0.247510 0.256688 0.234523 0.237958 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 16 17 18 N N N N C C C C C C C C C C C C C C -0.164607 -0.034878 -0.165866 -0.059851 0.366349 -0.097521 0.017043 0.102510 0.125779 -0.004052 0.002094 -0.008040 0.272221 -0.099754 -0.088475 0.029599 -0.001804 -0.190748 0.00000 7.13997092e-01 -1.01417113e+00 1.05121423e-01 3.52621017e+02 1.31435912e+01 2.11031493e+02 3.36181278e-01 -1.16854382e-01 7.24831853e+01 0.0006 0.0007 0.0008 2.2158 3.5847 8.8006 12.2962 31.5470 65.1760 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8906 31.5009 65.1563 73.8630 132.7625 139.6886 160.2425 206.2884 222.8377 261.9291 279.0290 297.6884 324.1394 375.4933 392.7761 397.5900 410.2419 471.9505 504.6467 515.8661 535.2394 558.2147 576.3363 609.0458 615.7430 649.2292 693.1627 723.8834 752.5966 761.3322 764.8654 775.1194 840.3698 878.4359 891.0239 921.3233 966.0004 978.0911 983.0680 994.9217 1004.6169 1022.4542 1032.6068 1044.5893 1085.6191 1088.0515 1116.7300 1122.3315 1170.8153 1172.7595 1184.1166 1187.5930 1197.9312 1241.0225 1270.4238 1289.6398 1323.6813 1351.3958 1375.2222 1385.2755 1429.0287 1438.0068 1448.0115 1463.7928 1474.6379 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