Gaussian 09 GINC-KIMIK2024 CBGUSER 000096416 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.11239999999998 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2,9.1,10.1/rA:26NNN1N1CCCCCCC2C2HHHHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s5;s6;s6;s3s5;s4s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31250.inp" -scrdir="/scratch/" chk=000096416.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096416 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 14 14 14 14 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 5 13 6 14 11 12 7 8 11 9 10 12 15 16 17 18 19 20 21 22 23 24 25 26 1.4322 1.4659 1.0197 1.4571 1.0196 1.1608 1.1607 1.5335 1.5331 1.4759 1.5335 1.5329 1.476 1.0967 1.0975 1.0967 1.0972 1.0968 1.0965 1.0967 1.0975 1.0969 1.0972 1.0969 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 6 1 1 1 7 7 8 2 2 2 9 9 10 5 5 5 15 15 16 5 5 5 18 18 19 6 6 6 21 21 22 6 6 6 24 24 25 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 13 13 6 14 14 7 8 11 8 11 11 9 10 12 10 12 12 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 107.7491 111.1102 108.4516 107.7569 111.0647 108.7121 109.3263 108.5015 109.4577 110.0155 109.8751 109.6415 109.3231 108.506 109.4584 110.0134 109.8704 109.6464 113.2885 110.5932 111.3989 106.1494 107.9942 107.0902 111.6596 111.2119 111.3815 107.0323 107.7397 107.5963 113.3419 110.5701 111.4234 106.1139 107.9955 107.0632 111.6794 111.204 111.4037 107.0107 107.7397 107.5812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 3 4 3 4 11 12 11 12 5 6 5 6 4 3 4 3 -1 -1 -2 -2 180.1239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.107 180.0202 180.0224 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 5 5 13 13 2 2 2 13 13 13 1 1 1 14 14 14 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 2 2 2 10 10 10 12 12 12 2 2 2 9 9 9 12 12 12 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 14 6 14 7 8 11 7 8 11 9 10 12 9 10 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -178.7938 -59.8254 -60.1212 58.8472 -61.4486 178.5622 58.949 178.1898 58.2006 -61.4127 -61.4945 178.518 58.8957 178.0458 58.0583 -61.564 66.9225 -174.051 -55.0761 -174.0223 -54.9958 63.979 -53.2194 65.8071 -175.2181 -60.4437 -179.929 60.0576 179.9976 60.5123 -59.5011 59.0544 -60.4309 179.5557 67.0296 -173.9698 -55.0282 -173.913 -54.9123 64.0292 -53.1083 65.8923 -175.1662 -60.4691 -179.9348 60.0613 179.9747 60.509 -59.4949 59.0355 -60.4303 179.5659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4813 LenP2D= 16705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.86D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00323 0.00323 0.00329 0.00769 0.00889 0.00931 0.01084 0.02059 0.02433 0.04773 0.05194 0.05331 0.05499 0.05507 0.05522 0.05583 0.05679 0.05729 0.05740 0.05773 0.05775 0.05805 0.07611 0.07817 0.08506 0.08885 0.12436 0.12694 0.14834 0.15402 0.15932 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16037 0.16065 0.16207 0.17934 0.18620 0.19322 0.19516 0.22948 0.25589 0.28988 0.29107 0.29148 0.29386 0.32687 0.33928 0.33960 0.33992 0.34029 0.34034 0.34036 0.34048 0.34052 0.34070 0.34075 0.34147 0.34302 0.35076 0.36354 0.37002 0.41376 0.44166 0.44397 1.13645 1.27360 RFO step: Lambda=-4.33862534D-07. 1 2 3 0.00173528 0.00000197 0.00000000 0.00000291 0.00000230 0.00000230 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.70341 2.82022 1.95771 2.82046 1.95773 2.25767 2.25767 2.92134 2.92881 2.84244 2.92134 2.92876 2.84235 2.08173 2.08527 2.08537 2.08878 2.08338 2.08478 2.08173 2.08527 2.08537 2.08878 2.08339 2.08477 2.00069 1.98853 1.94935 2.00063 1.98840 1.94920 1.92374 1.87022 1.91750 1.94489 1.90482 1.90234 1.92370 1.87018 1.91742 1.94492 1.90491 1.90238 1.91853 1.93014 1.90023 1.90602 1.90204 1.90661 1.94813 1.92685 1.89980 1.88552 1.89940 1.90352 1.91853 1.93017 1.90022 1.90601 1.90205 1.90660 1.94815 1.92686 1.89979 1.88551 1.89940 1.90352 3.08368 3.08436 3.13518 3.13478 2.53164 -1.47578 -1.47536 0.80041 -1.09073 3.07330 1.00897 2.89729 0.77813 -1.28620 -1.09054 3.07351 1.00919 2.89787 0.77874 -1.28559 0.97627 3.08220 -1.10606 3.05036 -1.12689 0.96804 -1.13105 0.97489 3.06981 -1.05519 3.13053 1.04167 3.12221 1.02474 -1.06412 1.01897 -1.07850 3.11583 0.97625 3.08219 -1.10608 3.05027 -1.12697 0.96795 -1.13100 0.97494 3.06986 -1.05514 3.13058 1.04172 3.12233 1.02486 -1.06400 1.01893 -1.07854 3.11579 -0.00007 -0.00019 0.00000 -0.00022 0.00000 -0.00007 -0.00007 0.00003 -0.00005 0.00009 0.00002 -0.00004 0.00010 -0.00003 -0.00001 0.00001 -0.00003 -0.00005 0.00001 -0.00003 -0.00001 0.00001 -0.00003 -0.00005 0.00001 -0.00006 -0.00001 0.00006 -0.00006 -0.00001 0.00006 0.00003 0.00001 -0.00001 -0.00004 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00004 -0.00002 0.00002 0.00004 0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00006 -0.00010 0.00003 0.00005 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00058 -0.00022 0.00027 -0.00026 0.00025 0.00006 0.00006 -0.00006 0.00004 0.00013 -0.00006 0.00003 0.00014 -0.00008 -0.00002 0.00000 -0.00009 0.00000 -0.00002 -0.00008 -0.00002 0.00000 -0.00009 0.00001 -0.00002 -0.00046 -0.00013 0.00009 -0.00045 -0.00019 0.00010 -0.00015 0.00023 -0.00009 -0.00007 -0.00007 0.00016 -0.00011 0.00022 -0.00010 -0.00006 -0.00008 0.00014 0.00024 -0.00008 -0.00025 0.00012 -0.00017 0.00013 -0.00014 0.00015 -0.00018 0.00004 0.00008 0.00006 0.00025 -0.00010 -0.00025 0.00012 -0.00017 0.00013 -0.00014 0.00014 -0.00019 0.00005 0.00008 0.00007 0.00004 -0.00042 0.00066 0.00066 0.00075 0.00031 0.00035 -0.00010 -0.00059 -0.00056 -0.00084 -0.00010 -0.00007 -0.00034 -0.00060 -0.00059 -0.00083 -0.00003 -0.00002 -0.00026 0.00175 0.00201 0.00196 0.00190 0.00216 0.00211 0.00201 0.00226 0.00222 0.00021 0.00015 0.00010 0.00029 0.00022 0.00017 0.00032 0.00025 0.00020 0.00178 0.00204 0.00199 0.00194 0.00220 0.00215 0.00203 0.00228 0.00223 0.00027 0.00020 0.00015 0.00030 0.00023 0.00018 0.00035 0.00028 0.00023 -0.00062 -0.00046 -0.00021 -0.00053 -0.00020 -0.00011 -0.00011 0.00021 -0.00024 0.00023 0.00018 -0.00019 0.00027 -0.00004 -0.00002 0.00002 -0.00001 -0.00017 0.00004 -0.00004 -0.00003 0.00002 -0.00002 -0.00017 0.00004 0.00012 0.00006 0.00051 0.00014 0.00017 0.00055 0.00043 -0.00004 0.00002 -0.00021 -0.00010 -0.00010 0.00040 -0.00001 0.00006 -0.00023 -0.00016 -0.00006 0.00011 0.00019 -0.00013 0.00001 -0.00020 0.00001 0.00002 -0.00020 0.00005 0.00009 0.00012 -0.00007 0.00011 0.00016 -0.00012 0.00003 -0.00020 0.00002 0.00000 -0.00019 0.00007 0.00009 0.00011 -0.00007 -0.00133 -0.00131 -0.00117 0.00075 0.00011 0.00122 0.00104 0.00214 -0.00006 -0.00004 0.00009 -0.00075 -0.00073 -0.00060 -0.00025 -0.00020 -0.00016 -0.00116 -0.00111 -0.00106 0.00092 0.00113 0.00118 0.00102 0.00123 0.00128 0.00070 0.00091 0.00096 0.00067 0.00068 0.00086 0.00029 0.00030 0.00048 0.00061 0.00062 0.00080 0.00092 0.00113 0.00117 0.00102 0.00123 0.00127 0.00070 0.00091 0.00095 0.00061 0.00063 0.00079 0.00026 0.00028 0.00044 0.00064 0.00066 0.00082 -0.00004 -0.00067 0.00006 -0.00079 0.00006 -0.00005 -0.00005 0.00015 -0.00019 0.00036 0.00012 -0.00016 0.00041 -0.00011 -0.00005 0.00002 -0.00010 -0.00016 0.00003 -0.00012 -0.00005 0.00002 -0.00011 -0.00016 0.00002 -0.00034 -0.00005 0.00061 -0.00030 -0.00001 0.00066 0.00028 0.00019 -0.00008 -0.00027 -0.00017 0.00006 0.00029 0.00022 -0.00005 -0.00029 -0.00024 0.00008 0.00035 0.00011 -0.00037 0.00013 -0.00037 0.00014 -0.00012 -0.00005 -0.00014 0.00014 0.00019 -0.00001 0.00037 0.00006 -0.00037 0.00015 -0.00037 0.00015 -0.00014 -0.00005 -0.00013 0.00014 0.00019 0.00000 -0.00128 -0.00172 -0.00051 0.00141 0.00087 0.00153 0.00138 0.00204 -0.00066 -0.00060 -0.00075 -0.00085 -0.00080 -0.00094 -0.00085 -0.00079 -0.00099 -0.00118 -0.00113 -0.00133 0.00267 0.00314 0.00314 0.00292 0.00338 0.00339 0.00271 0.00317 0.00318 0.00088 0.00083 0.00096 0.00058 0.00053 0.00066 0.00093 0.00087 0.00100 0.00269 0.00316 0.00315 0.00296 0.00343 0.00342 0.00273 0.00319 0.00318 0.00088 0.00083 0.00094 0.00056 0.00051 0.00062 0.00099 0.00094 0.00105 2.70338 2.81955 1.95777 2.81967 1.95778 2.25762 2.25762 2.92148 2.92861 2.84280 2.92146 2.92861 2.84276 2.08162 2.08522 2.08539 2.08868 2.08322 2.08480 2.08161 2.08522 2.08539 2.08867 2.08322 2.08480 2.00036 1.98847 1.94996 2.00033 1.98839 1.94986 1.92402 1.87041 1.91742 1.94461 1.90465 1.90240 1.92398 1.87039 1.91738 1.94463 1.90467 1.90247 1.91889 1.93025 1.89986 1.90615 1.90167 1.90675 1.94801 1.92680 1.89967 1.88566 1.89960 1.90351 1.91889 1.93023 1.89985 1.90617 1.90168 1.90675 1.94801 1.92681 1.89967 1.88565 1.89959 1.90351 3.08240 3.08263 3.13468 3.13619 2.53251 -1.47425 -1.47398 0.80245 -1.09139 3.07270 1.00822 2.89644 0.77734 -1.28714 -1.09139 3.07272 1.00820 2.89669 0.77761 -1.28691 0.97894 3.08534 -1.10292 3.05328 -1.12351 0.97143 -1.12834 0.97806 3.07299 -1.05431 3.13135 1.04262 3.12279 1.02527 -1.06346 1.01990 -1.07762 3.11683 0.97894 3.08535 -1.10292 3.05324 -1.12353 0.97138 -1.12827 0.97814 3.07305 -1.05426 3.13140 1.04266 3.12289 1.02537 -1.06338 1.01992 -1.07760 3.11684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000039 0.006724 0.001735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.123481e-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 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 5 13 6 14 11 12 7 8 11 9 10 12 15 16 17 18 19 20 21 22 23 24 25 26 1.4306 1.4924 1.036 1.4925 1.036 1.1947 1.1947 1.5459 1.5499 1.5042 1.5459 1.5498 1.5041 1.1016 1.1035 1.1035 1.1053 1.1025 1.1032 1.1016 1.1035 1.1035 1.1053 1.1025 1.1032 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 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 2 2 5 1 1 6 1 1 1 7 7 8 2 2 2 9 9 10 5 5 5 15 15 16 5 5 5 18 18 19 6 6 6 21 21 22 6 6 6 24 24 25 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 13 13 6 14 14 7 8 11 8 11 11 9 10 12 10 12 12 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 114.6312 113.9343 111.6896 114.6278 113.9269 111.6808 110.2224 107.1558 109.8647 111.4338 109.1383 108.9959 110.2198 107.1532 109.8603 111.4356 109.1434 108.9985 109.9239 110.5888 108.8754 109.2068 108.9789 109.2406 111.6198 110.4006 108.8506 108.0323 108.8276 109.0636 109.9236 110.5905 108.8745 109.2065 108.9794 109.2399 111.6207 110.401 108.8501 108.0316 108.8276 109.0635 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 3 4 3 11 12 11 5 6 5 4 3 4 -1 -1 -2 176.6821 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 176.7208 179.6327 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 5 5 13 13 2 2 2 13 13 13 1 1 1 14 14 14 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 2 2 2 10 10 10 12 12 12 2 2 2 9 9 9 12 12 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 14 6 14 7 8 11 7 8 11 9 10 12 9 10 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 145.0522 -84.5557 -84.5322 45.8599 -62.4943 176.0872 57.8094 166.0023 44.5838 -73.6939 -62.4832 176.0993 57.8223 166.0358 44.6183 -73.6586 55.9359 176.5971 -63.3725 174.7729 -64.5659 55.4645 -64.8042 55.857 175.8874 -60.458 179.3659 59.683 178.8894 58.7134 -60.9695 58.3828 -61.7933 178.5238 55.9347 176.5964 -63.3735 174.7679 -64.5704 55.4596 -64.8015 55.8602 175.8903 -60.4552 179.3688 59.6861 178.8961 58.7201 -60.9626 58.3803 -61.7957 -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 0 152.11239999999998 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2,9.1,10.1/rA:26NNN1N1CCCCCCC2C2HHHHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s5;s6;s6;s3s5;s4s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.432245 0.000000 3.418117 3.505189 0.000000 3.497384 3.411901 5.215074 0.000000 1.465921 2.341014 2.636753 4.731564 0.000000 2.333931 1.457054 4.732242 2.636733 3.625914 0.000000 2.447108 2.806439 3.471189 5.866640 1.533465 4.134665 0.000000 2.434276 3.694195 3.466607 5.379264 1.533110 4.767613 2.512229 0.000000 2.799425 2.439938 5.867513 3.471211 4.135104 1.533492 4.399957 5.026057 0.000000 3.688415 2.427096 5.379732 3.466586 4.767403 1.532938 5.025470 6.083239 2.512078 0.000000 2.401822 2.751583 1.160819 4.832514 1.475935 4.074367 2.463495 2.459674 5.007599 4.947882 0.000000 2.743532 2.394687 4.833019 1.160706 4.074112 1.476028 5.007050 4.947837 2.463523 2.459681 4.319407 0.000000 1.019734 2.035491 3.455102 2.820864 2.033478 2.559359 3.331687 2.596864 3.163961 3.968866 2.604603 2.370602 0.000000 2.034836 1.019571 2.826849 3.453127 2.561593 2.028723 3.164672 3.971435 3.327343 2.591611 2.375501 2.601725 2.359062 0.000000 2.801657 2.571416 3.517034 5.912811 2.210021 3.894252 1.096737 3.490780 4.313313 4.470840 2.713338 4.952399 3.730110 2.810556 0.000000 3.402682 3.826318 3.610566 6.805107 2.177125 5.200574 1.097481 2.721563 5.493187 6.042156 2.770521 6.008774 4.175989 4.028728 1.754101 0.000000 2.681297 3.157967 4.499278 6.111663 2.186687 4.245430 1.096740 2.805481 4.114382 5.214346 3.424224 5.208029 3.617133 3.786970 1.774495 1.764867 0.000000 2.710998 4.023498 3.546721 4.962297 2.189976 4.919748 3.481453 1.097201 5.281905 6.291889 2.727558 4.766128 2.435125 4.193803 4.359926 3.745088 3.811765 0.000000 3.399610 4.514061 3.553765 6.367943 2.184058 5.714156 2.774384 1.096771 6.023646 6.938420 2.731428 5.945380 3.609372 4.668601 3.766263 2.528270 3.183060 1.764008 0.000000 2.703465 4.031669 4.497206 5.681591 2.185965 4.934589 2.768696 1.096488 4.850350 6.323135 3.422444 5.202635 2.966488 4.540293 3.811690 3.052853 2.614374 1.771797 1.769831 0.000000 2.566429 2.797687 5.915486 3.516722 3.896854 2.210651 4.315587 4.473431 1.096680 3.490869 4.954895 2.713329 2.811998 3.728266 4.502348 5.363516 3.916193 4.662837 5.516144 4.144648 0.000000 3.819039 3.394473 6.805896 3.611302 5.201186 2.176888 5.493122 6.043282 1.097523 2.720449 6.009318 2.770900 4.027641 4.171006 5.360852 6.586567 5.177577 6.211073 7.067412 5.831581 1.753680 0.000000 3.152842 2.676207 6.112554 4.499519 4.245622 2.187122 4.114114 5.214445 1.096878 2.806189 5.208530 3.424562 3.787332 3.613017 3.913952 5.177217 3.688757 5.676930 6.114374 4.966404 1.774575 1.764704 0.000000 4.019181 2.706200 4.963058 3.546737 4.919821 2.190092 5.281642 6.292184 3.481508 1.097229 4.766472 2.727717 4.191180 2.431427 4.660831 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-0.00520 -0.00053 -0.00054 -0.00144 -0.00077 -0.00266 -0.00512 -0.00032 -0.00032 -0.00002 -0.00031 0.00003 -0.00056 -0.00004 0.00200 -0.00002 0.00381 -0.00008 -0.00062 -0.00013 -0.00124 0.00237 0.00624 -0.00177 -0.00528 -0.00392 0.01014 -0.01024 -0.01956 0.02437 -0.00481 0.01158 0.01562 0.01098 -0.03212 -0.06689 -0.08161 -0.07117 -0.07565 -0.06019 -0.00235 0.01317 0.05851 -0.04020 0.00742 0.02260 -0.03301 0.06781 -0.00394 0.02315 -0.03140 -0.03460 0.05266 0.04417 -0.14322 -0.16952 0.22703 -0.20743 0.32805 -0.17840 -0.21324 -0.15649 0.36094 -0.26672 0.07320 0.39167 -0.66829 -0.21252 -0.08448 0.90018 1.17464 1.23947 -0.50748 0.40599 -0.11794 -0.61639 -0.45535 -0.56293 -0.07321 -0.21916 -0.03231 -0.18111 -0.49226 0.01402 0.11529 -0.40334 0.16577 0.00832 -0.08607 0.10405 0.08068 0.01042 0.00780 -0.26558 0.55730 -0.12656 0.17663 0.72828 -0.74354 0.07593 0.01115 0.11085 -0.24647 0.12970 -0.34828 -0.11274 -0.02108 -0.69512 -0.09929 -0.09020 0.37476 0.00317 -0.65255 0.13922 0.12197 -0.57733 0.30665 -0.86970 0.19385 -0.90741 0.68952 -0.35911 -1.09160 -0.70320 -0.33169 -0.66925 -0.02539 0.66833 -1.19059 0.27715 0.48195 -0.54400 -0.97835 1.16927 -0.44088 0.00776 -0.03262 -0.16379 -0.20453 0.40968 0.20835 0.20671 0.26234 -0.06285 -0.05623 0.02773 -0.06199 0.04934 0.13739 0.02414 0.04886 0.03332 -0.01117 -0.00029 0.00668 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.15954 0.83060 0.85563 0.83635 0.90304 1.16406 0.92977 0.10207 0.35109 0.16295 1.15953 0.83061 0.85519 0.83270 0.90580 1.16563 0.93032 0.09829 0.35242 0.16228 1.16037 0.82963 0.94840 0.73082 0.82394 1.00723 0.90873 0.20073 0.17046 0.18985 1.16037 0.82963 0.94833 0.73070 0.82393 1.00745 0.90874 0.20069 0.17048 0.18977 1.17435 0.81392 0.74290 0.46856 0.82326 0.86658 0.89601 -0.06028 0.02953 -0.01863 1.17434 0.81392 0.74318 0.46614 0.82596 0.86707 0.89656 -0.06328 0.02966 -0.01798 1.17421 0.81426 0.72737 0.69196 0.93344 0.86377 0.92800 0.19901 0.13973 0.21943 1.17421 0.81425 0.72548 0.71277 0.91657 0.94363 0.86793 0.20794 0.22110 0.14165 1.17421 0.81426 0.72737 0.69180 0.93341 0.86357 0.92808 0.19936 0.13967 0.21963 1.17421 0.81425 0.72549 0.71267 0.91672 0.94348 0.86789 0.20855 0.22083 0.14173 1.17462 0.81361 0.78431 0.35181 0.79806 0.90526 0.83764 0.25007 0.15434 0.20222 1.17462 0.81360 0.78439 0.35244 0.79783 0.90539 0.83768 0.25053 0.15447 0.20227 0.51206 0.21353 0.51204 0.21332 0.51014 0.23551 0.51205 0.27242 0.50972 0.25042 0.51254 0.26122 0.51063 0.25687 0.50940 0.24392 0.51014 0.23522 0.51211 0.27260 0.50967 0.25069 0.51255 0.26139 0.51062 0.25686 0.50941 0.24398 -0.0142 -4.1910 0.0090 4.1910 -72.5894 -82.6944 -74.2193 0.0177 11.2807 -0.0019 3.9116 -6.1934 2.2817 0.0177 11.2807 -0.0019 -0.1154 -10.4819 0.0100 -0.0326 -32.9559 -0.0205 -0.0101 -2.5157 0.0086 19.1137 -1924.9286 -681.5463 -512.9634 0.2382 33.5274 0.0213 0.0371 -8.7361 0.0009 -496.2500 -429.5853 -208.9768 -0.0503 30.0698 0.0093 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 0 152.11239999999998 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2,9.1,10.1/rA:26NNN1N1CCCCCCC2C2HHHHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s5;s6;s6;s3s5;s4s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.430584 0.000000 3.470636 3.652243 0.000000 3.652625 3.470924 6.512885 0.000000 1.492398 2.460377 2.697736 5.137230 0.000000 2.460437 1.492524 5.136969 2.697710 3.721788 0.000000 2.492396 2.988819 3.536241 5.945373 1.545904 3.994031 0.000000 2.448234 3.769322 3.534728 5.684193 1.549857 4.860604 2.557919 0.000000 2.988711 2.492460 5.945150 3.535982 3.993894 1.545905 3.786950 4.988484 0.000000 3.769339 2.448276 5.683894 3.534775 4.860553 1.549836 4.988549 6.172925 2.557928 0.000000 2.452610 2.913915 1.194708 5.822868 1.504154 4.392590 2.485354 2.486396 5.016205 5.194453 0.000000 2.913972 2.452606 5.822373 1.194707 4.392530 1.504105 5.016280 5.194458 2.485392 2.486379 5.095355 0.000000 1.035973 2.079016 3.678275 3.290241 2.107911 2.933848 3.398107 2.555257 3.667212 4.230471 2.803217 2.872385 0.000000 2.078941 1.035984 3.289968 3.678253 2.933904 2.107927 3.667576 4.230397 3.398171 2.555406 2.872540 2.802818 2.387888 0.000000 2.710864 2.632920 3.635930 5.855680 2.182659 3.541907 1.101604 3.509726 3.389778 4.259375 2.769181 4.797419 3.714644 3.270747 0.000000 3.452238 3.975181 3.577137 7.005473 2.192544 5.063757 1.103476 2.849539 4.853322 5.966164 2.707283 6.096026 4.259062 4.520721 1.797498 0.000000 2.755210 3.390027 4.557800 5.863842 2.170573 4.059118 1.103530 2.749705 3.472996 5.208918 3.436660 4.981076 3.630125 4.254038 1.794998 1.799445 0.000000 2.718743 4.050963 3.588018 5.502937 2.210473 5.142364 3.527604 1.105333 5.511332 6.444566 2.744590 5.209507 2.387816 4.321970 4.365805 3.852039 3.779012 0.000000 3.418444 4.623438 3.637377 6.777834 2.192886 5.795821 2.799899 1.102479 5.849489 7.032024 2.752436 6.248899 3.604709 5.033559 3.828066 2.645505 3.076436 1.786524 0.000000 2.669573 4.038877 4.556469 5.525411 2.173486 4.846283 2.794556 1.103216 4.693667 6.282966 3.438309 5.086899 2.809775 4.693043 3.771276 3.219637 2.530069 1.796083 1.796401 0.000000 2.632737 2.710876 5.855412 3.635670 3.541708 2.182656 3.389726 4.259254 1.101604 3.509720 4.797288 2.769217 3.270181 3.714583 3.320235 4.448025 2.853491 4.819031 5.129248 3.792214 0.000000 3.975111 3.452339 7.005251 3.576755 5.063623 2.192567 4.853293 5.966090 1.103478 2.849621 6.095975 2.707405 4.520361 4.259132 4.448053 5.905328 4.438640 6.439576 6.855591 5.569202 1.797497 0.000000 3.389862 2.755236 5.863694 4.557586 4.058950 2.170561 3.472958 5.208828 1.103530 2.749673 4.980937 3.436666 4.253716 3.630326 2.853481 4.438658 3.227949 5.882556 5.920599 4.996833 1.795004 1.799438 0.000000 4.051021 2.718739 5.502529 3.588302 5.142324 2.210468 5.511390 6.444575 3.527619 1.105336 5.209504 2.744588 4.322207 2.387853 4.819139 6.439622 5.882646 6.560320 7.305704 6.694795 4.365800 3.852148 3.778967 0.000000 4.623480 3.418516 6.777537 3.637258 5.795788 2.192874 5.849580 7.032053 2.799974 1.102481 6.248909 2.752464 5.033576 3.604798 5.129388 6.855697 5.920722 7.305727 7.928850 7.017920 3.828138 2.645666 3.076479 1.786519 0.000000 4.038825 2.669594 5.525230 4.556501 4.846193 2.173459 4.693678 6.282921 2.794505 1.103215 5.086851 3.438272 4.693103 2.810146 3.792274 5.569243 4.996850 6.694742 7.017841 6.450192 3.771209 3.219640 2.529971 1.796084 1.796401 0.000000 1.4181067 0.5296339 0.5207603 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4796 LenP2D= 16567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.63D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -531.185288314367 -531.218338862379 -0.033050548012 -531.345919063270 -0.127580200891 -530.908485714888 0.437433348382 -531.404394544303 -0.495908829415 -531.443979060806 -0.039584516503 -531.444101609896 -0.000122549091 -531.444119978440 -0.000018368544 -531.444078073753 0.000041904687 -531.444075790090 0.000002283664 -531.444078597272 -0.000002807182 -531.444078601647 -0.000000004375 -531.444078606185 -0.000000004538 -531.444078607302 -0.000000001116 -531.444078607473 -0.000000000172 -531.444078607471 0.000000000002 -531.444078607480 -0.000000000008 -531.444078607 17 5.295470921928e+02 -2.650728793860e+03 8.822710275602e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.57758152e-03 -1.64885478e+00 3.52664082e-03 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 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014751880 -0.009738881 0.001434071 0.008994073 -0.009144694 -0.000613099 -0.013562157 0.060634851 0.040172678 0.013517962 0.060850008 -0.040294698 -0.008794992 -0.018518314 -0.009070611 0.012713638 -0.018785054 0.008433462 -0.010237309 -0.007246176 0.010995799 -0.005793033 0.004008172 -0.006984770 0.010935333 -0.007466415 -0.011107107 0.006435611 0.004019892 0.007009782 0.003140267 -0.048642702 -0.031052771 -0.002375544 -0.048478511 0.030871282 0.005556249 0.015299808 -0.013893535 -0.005549797 0.015085529 0.014092369 0.005135946 0.001645687 0.000620554 -0.006108724 0.001774018 -0.001057526 0.004310648 -0.000205177 -0.005031337 0.001831023 0.004955292 -0.002947242 -0.003873075 0.000484312 0.002534462 0.003960876 -0.004655069 0.000787198 -0.005194124 0.001704552 -0.000598690 0.006120358 0.001738547 0.001059029 -0.004336673 -0.000093050 0.005023803 -0.001881204 0.004962761 0.002914543 0.003803250 0.000485865 -0.002484376 -0.003996722 -0.004675250 -0.000813269 0.060850008 0.016532923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -531.463909779514 -531.464217984076 -0.000308204562 -531.464219381682 -0.000001397606 -531.464217514589 0.000001867093 -531.464222641863 -0.000005127274 -531.464364153528 -0.000141511665 -531.464364270140 -0.000000116612 -531.464364218691 0.000000051449 -531.464364278035 -0.000000059344 -531.464364280735 -0.000000002700 -531.464364280828 -0.000000000093 -531.464364280826 0.000000000001 -531.464364280849 -0.000000000022 -531.464364281 13 5.286726127814e+02 -2.618761974281e+03 8.669592574448e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 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 -14.042767 -14.042738 -14.020236 -14.020219 -9.996834 -9.996828 -9.949401 -9.949386 -9.914969 -9.914967 -9.904094 -9.904081 -0.926795 -0.846007 -0.839563 -0.802839 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1.098366 1.120301 1.121844 1.142811 1.181698 1.211874 1.212000 1.255928 1.321422 1.327662 1.343176 1.447680 1.516858 22.428821 22.467136 22.583365 22.585236 22.609081 22.614160 22.629981 22.635018 31.455536 31.479211 31.485769 31.497209 22.049516 22.048595 22.047786 22.047786 15.960790 15.961114 15.948350 15.948399 15.955865 15.956070 15.955876 15.955882 1.852570 2.102712 2.242730 1.753615 1.544164 1.690347 1.332592 1.392631 1.511047 1.501076 1.441592 1.372838 1.384479 1.153781 1.114342 1.144332 1.153311 1.083488 1.180521 1.079154 1.201074 1.149223 1.292012 1.158815 1.210189 1.789526 1.802861 1.622429 1.618194 1.483372 1.497210 1.814399 1.829652 1.818504 1.882200 1.750623 1.812729 1.276500 1.728344 1.538393 1.255923 1.213326 1.256172 1.342101 1.140377 1.265783 1.491698 1.428607 1.353291 1.005507 1.078456 1.102216 1.665957 1.037469 1.146854 1.347024 1.473975 1.718429 1.584213 1.361222 1.610467 1.438808 1.266494 1.841907 1.505222 1.463680 1.475134 1.397571 1.032779 1.604508 2.258325 2.267929 1.754392 2.464340 2.479238 1.774612 1.521092 1.629171 1.605356 1.542643 1.823971 1.599890 1.757964 1.923716 1.990695 2.094777 2.102874 2.335670 1.982990 2.016696 2.145494 1.830869 2.000392 2.150873 2.160303 2.784579 3.776170 4.120841 3.190839 3.154785 3.034925 3.257027 3.096357 2.921336 3.003320 2.651057 2.745955 2.655352 2.610166 2.600757 2.712942 2.890328 2.959095 2.693667 2.882766 2.652759 2.902449 2.675364 2.776437 3.172306 3.844953 3.769317 4.149782 3.636878 57.420733 57.419758 57.398499 57.404609 57.394863 57.392431 57.387317 57.381649 80.079104 80.054093 80.057424 80.071414 5.286726127814D+02 PT1538S 2017-06-29T09:12:05.000+02:00 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 N N N N C C C C C C C C H H H H H H H H H H H H H H -0.295091 -0.292759 0.029820 0.029899 0.263801 0.264430 -0.691186 -0.725524 -0.691371 -0.725815 -0.271943 -0.273231 0.274414 0.274635 0.254346 0.215532 0.239864 0.226233 0.232497 0.246684 0.254639 0.215296 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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 -14.04277 -14.04274 -14.02024 -14.02022 -9.99683 -9.99683 -9.94940 -9.94939 -9.91497 -9.91497 -9.90409 -9.90408 -0.92679 -0.84601 -0.83956 -0.80284 -0.74103 -0.67578 -0.64933 -0.64421 -0.58334 -0.58320 -0.50010 -0.49977 -0.48466 -0.44006 -0.42402 -0.39646 -0.38724 -0.37006 -0.36381 -0.36191 -0.36181 -0.35454 -0.34573 -0.33530 -0.33125 -0.31542 -0.31004 -0.29894 -0.29891 -0.29487 -0.29325 -0.22833 -0.21475 -0.02871 -0.02283 -0.01785 -0.01577 0.03873 0.04450 0.06337 0.08606 0.08877 0.09784 0.10230 0.11079 0.11553 0.11694 0.12901 0.13941 0.15776 0.15880 0.15991 0.16316 0.17167 0.18285 0.19537 0.19748 0.20456 0.21210 0.21246 0.24119 0.24385 0.26142 0.26225 0.26614 0.27749 0.27991 0.29957 0.30917 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0.46359 0.85892 0.69917 -0.72411 0.22915 0.02753 -0.06994 -0.25842 0.27379 -0.15178 -0.12049 -0.15720 -0.06717 0.05816 -0.05106 0.04457 -0.11663 0.05351 0.08848 0.00464 0.02509 -0.00504 0.01115 -0.00286 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.15942 0.83089 0.83645 0.81324 0.90806 1.12455 0.97464 0.13686 0.32795 0.23046 1.15942 0.83089 0.83648 0.81333 0.90793 1.12439 0.97480 0.13679 0.32774 0.23066 1.16044 0.82961 0.95324 0.74897 0.84653 0.92081 0.94080 0.21555 0.20296 0.19401 1.16044 0.82961 0.95324 0.74896 0.84650 0.92072 0.94091 0.21554 0.20298 0.19397 1.17446 0.81395 0.74466 0.47583 0.79536 0.87705 0.86576 -0.05048 0.03532 -0.01448 1.17446 0.81395 0.74466 0.47586 0.79533 0.87707 0.86575 -0.05047 0.03534 -0.01450 1.17425 0.81428 0.72763 0.70027 0.93817 0.83658 0.93661 0.20986 0.11414 0.21551 1.17424 0.81428 0.72522 0.71727 0.91647 0.93493 0.86039 0.20608 0.21741 0.14012 1.17425 0.81428 0.72762 0.70029 0.93817 0.83654 0.93664 0.20987 0.11411 0.21554 1.17424 0.81428 0.72522 0.71726 0.91648 0.93492 0.86039 0.20608 0.21738 0.14012 1.17472 0.81364 0.79011 0.36560 0.79402 0.83872 0.85534 0.23265 0.18451 0.17148 1.17472 0.81364 0.79010 0.36558 0.79401 0.83864 0.85545 0.23267 0.18460 0.17141 0.49883 0.22272 0.49884 0.22275 0.50682 0.24464 0.50854 0.27048 0.50874 0.26976 0.50905 0.26682 0.50777 0.25909 0.50725 0.25213 0.50682 0.24464 0.50854 0.27047 0.50874 0.26975 0.50905 0.26683 0.50777 0.25911 0.50725 0.25212 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 N N N N C C C C C C C C H H H H H H H H H H H H H H -0.342521 -0.342433 -0.012932 -0.012883 0.282566 0.282542 -0.667298 -0.706405 -0.667314 -0.706376 -0.220779 -0.220832 0.278443 0.278411 0.248535 0.220981 0.221493 0.224132 0.233134 0.240621 0.248541 0.220992 0.221507 0.224124 0.233123 0.240629 0.00000 4.60278535e-04 -1.30344543e+00 2.52808642e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0012 -3.3130 0.0001 3.3130 -80.9804 -75.1111 -79.4307 0.0036 18.2000 0.0024 -2.4730 3.3963 -0.9233 0.0036 18.2000 0.0024 0.0385 18.4271 -0.0168 0.0012 -35.2074 -0.0084 -0.0031 -3.4317 -0.0010 24.9200 -2264.8382 -578.2725 -624.9027 -0.1533 170.9858 -0.2070 0.0115 80.6040 0.0089 -506.6265 -536.4206 -206.4832 0.0065 46.4270 -0.0842 0 -531.4643643 5.331E-9 7.872E-5 -1.8385943,2.5250628,-0.6864685,0.0026824,13.531248,0.0018131 C01 [X(C8H14N4)] 0.0004603 -1.3034454 0.0000253 @ -0.000164656 -0.000009804 0.000041879 0.000196769 -0.000017097 -0.000050484 0.000037634 -0.000022881 -0.000059753 -0.000051727 -0.000004436 0.000069709 0.000272958 0.000043206 -0.000183570 -0.000332480 0.000070568 0.000202368 -0.000081609 -0.000012784 0.000083207 -0.000056647 0.000006781 0.000020208 0.000084442 -0.000008096 -0.000089783 0.000063914 0.000007563 -0.000013706 -0.000076636 0.000041890 0.000150402 0.000112911 0.000001334 -0.000180378 0.000046544 -0.000005364 -0.000007854 -0.000048892 -0.000011744 0.000014428 -0.000012730 -0.000022800 -0.000034045 0.000009829 -0.000000167 -0.000016495 0.000040284 0.000014276 -0.000003492 0.000011148 -0.000019846 0.000020956 0.000046422 0.000006393 -0.000001633 0.000003844 -0.000018786 0.000006309 0.000012573 -0.000023307 0.000035402 -0.000010068 0.000003073 0.000018420 -0.000041004 0.000015508 0.000004163 -0.000012224 -0.000022177 -0.000021784 -0.000046445 0.000006568 0.000001601 -0.000004150 -0.000017872 -0.000006074 152.11239999999998 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2,9.1,10.1/rA:26NNN1N1CCCCCCC2C2HHHHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s5;s6;s6;s3s5;s4s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000096416 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H14N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.11239999999998 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2,9.1,10.1/rA:26NNN1N1CCCCCCC2C2HHHHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s5;s6;s6;s3s5;s4s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31911.inp" -scrdir="/scratch/" chk=000096416-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 000096416 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 14 14 14 14 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 (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| 0.000349 0.000080 0.007126 0.002811 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.124734e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 691.6657465969 148 344 148 45 45 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 26 26 26 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 0 152.11239999999998 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2,9.1,10.1/rA:26NNN1N1CCCCCCC2C2HHHHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s5;s6;s6;s3s5;s4s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.430585 0.000000 3.470636 3.652244 0.000000 3.652625 3.470924 6.512885 0.000000 1.492398 2.460378 2.697735 5.137231 0.000000 2.460438 1.492524 5.136969 2.697710 3.721789 0.000000 2.492396 2.988820 3.536241 5.945373 1.545904 3.994031 0.000000 2.448234 3.769323 3.534727 5.684193 1.549858 4.860605 2.557920 0.000000 2.988711 2.492460 5.945150 3.535982 3.993895 1.545905 3.786950 4.988484 0.000000 3.769339 2.448275 5.683894 3.534775 4.860553 1.549835 4.988549 6.172925 2.557928 0.000000 2.452610 2.913915 1.194708 5.822867 1.504153 4.392590 2.485354 2.486397 5.016205 5.194453 0.000000 2.913971 2.452605 5.822373 1.194707 4.392530 1.504104 5.016279 5.194458 2.485391 2.486379 5.095355 0.000000 1.035973 2.079017 3.678275 3.290241 2.107911 2.933848 3.398106 2.555256 3.667211 4.230471 2.803216 2.872385 0.000000 2.078941 1.035984 3.289968 3.678253 2.933904 2.107927 3.667576 4.230397 3.398171 2.555407 2.872540 2.802818 2.387888 0.000000 2.710864 2.632920 3.635930 5.855680 2.182659 3.541907 1.101604 3.509726 3.389778 4.259374 2.769181 4.797418 3.714644 3.270747 0.000000 3.452238 3.975182 3.577136 7.005473 2.192543 5.063757 1.103476 2.849539 4.853322 5.966164 2.707283 6.096025 4.259061 4.520721 1.797498 0.000000 2.755209 3.390027 4.557799 5.863842 2.170573 4.059118 1.103530 2.749705 3.472996 5.208917 3.436660 4.981075 3.630124 4.254038 1.794998 1.799445 0.000000 2.718744 4.050964 3.588018 5.502937 2.210474 5.142364 3.527604 1.105333 5.511333 6.444567 2.744590 5.209507 2.387816 4.321970 4.365805 3.852039 3.779012 0.000000 3.418444 4.623439 3.637375 6.777834 2.192886 5.795821 2.799899 1.102479 5.849489 7.032024 2.752436 6.248899 3.604709 5.033559 3.828066 2.645504 3.076436 1.786524 0.000000 2.669573 4.038878 4.556468 5.525411 2.173486 4.846283 2.794556 1.103216 4.693666 6.282965 3.438309 5.086898 2.809774 4.693043 3.771277 3.219637 2.530069 1.796083 1.796402 0.000000 2.632736 2.710877 5.855412 3.635671 3.541708 2.182657 3.389725 4.259254 1.101605 3.509720 4.797287 2.769217 3.270181 3.714584 3.320234 4.448025 2.853490 4.819032 5.129248 3.792214 0.000000 3.975111 3.452340 7.005251 3.576755 5.063624 2.192568 4.853293 5.966090 1.103478 2.849621 6.095975 2.707405 4.520361 4.259133 4.448053 5.905328 4.438640 6.439576 6.855591 5.569202 1.797497 0.000000 3.389861 2.755236 5.863694 4.557585 4.058950 2.170561 3.472958 5.208828 1.103529 2.749672 4.980937 3.436665 4.253716 3.630326 2.853481 4.438658 3.227950 5.882556 5.920599 4.996833 1.795003 1.799438 0.000000 4.051021 2.718739 5.502530 3.588302 5.142324 2.210467 5.511390 6.444575 3.527619 1.105336 5.209504 2.744588 4.322207 2.387853 4.819139 6.439622 5.882646 6.560320 7.305704 6.694794 4.365800 3.852148 3.778967 0.000000 4.623481 3.418516 6.777537 3.637258 5.795788 2.192874 5.849580 7.032053 2.799975 1.102481 6.248909 2.752464 5.033577 3.604798 5.129388 6.855697 5.920722 7.305728 7.928850 7.017920 3.828139 2.645666 3.076479 1.786519 0.000000 4.038825 2.669593 5.525229 4.556501 4.846193 2.173459 4.693678 6.282921 2.794505 1.103214 5.086850 3.438272 4.693103 2.810146 3.792274 5.569243 4.996850 6.694742 7.017841 6.450192 3.771209 3.219641 2.529971 1.796085 1.796401 0.000000 C8H14N4 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 0 152.11239999999998 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2,9.1,10.1/rA:26NNN1N1CCCCCCC2C2HHHHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s5;s6;s6;s3s5;s4s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4181069 0.5296338 0.5207603 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= 5050 NPrTT= 25494 LenC2= 4796 LenP2D= 16567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.63D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -531.216726842304 -531.228117649490 -0.011390807186 -531.338419925054 -0.110302275564 -531.043398728539 0.295021196515 -531.440932521377 -0.397533792838 -531.463975644309 -0.023043122933 -531.464187804328 -0.000212160019 -531.464200297799 -0.000012493471 -531.464364991123 -0.000164693324 -531.464364884298 0.000000106825 -531.464365048985 -0.000000164686 -531.464365154478 -0.000000105493 -531.464365164625 -0.000000010147 -531.464365164609 0.000000000015 -531.464365164763 -0.000000000154 -531.464365164757 0.000000000007 -531.464365165 16 5.286726140067e+02 -2.618761995833e+03 8.669592700643e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453405. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 1.21D+02 4.04D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 1.13D+02 2.75D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 7.02D-01 1.24D-01. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 2.59D-04 1.87D-03. 40 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 2.97D-08 2.21D-05. 3 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 1.94D-12 1.51D-07. 1 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 3.38D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 356 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.878 -5.607 105.214 -0.002 0.000 100.611 175.012 -27.554 193.814 -0.014 -0.001 175.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1034.700S 2017-06-29T09:17:02.000+02:00 -14.04276 -14.04274 -14.02024 -14.02022 -9.99683 -9.99683 -9.94940 -9.94939 -9.91497 -9.91497 -9.90409 -9.90408 -0.92679 -0.84601 -0.83956 -0.80284 -0.74103 -0.67578 -0.64933 -0.64421 -0.58334 -0.58320 -0.50009 -0.49977 -0.48466 -0.44006 -0.42402 -0.39646 -0.38724 -0.37006 -0.36381 -0.36191 -0.36181 -0.35454 -0.34573 -0.33530 -0.33125 -0.31542 -0.31004 -0.29894 -0.29891 -0.29487 -0.29325 -0.22833 -0.21474 -0.02871 -0.02283 -0.01785 -0.01577 0.03873 0.04450 0.06337 0.08606 0.08877 0.09784 0.10230 0.11079 0.11553 0.11694 0.12901 0.13941 0.15776 0.15880 0.15991 0.16316 0.17167 0.18285 0.19537 0.19748 0.20456 0.21210 0.21246 0.24119 0.24385 0.26142 0.26225 0.26614 0.27749 0.27990 0.29957 0.30917 0.33730 0.35241 0.35688 0.36387 0.37008 0.37176 0.38208 0.38688 0.40030 0.40036 0.43447 0.46554 0.49372 0.49791 0.52228 0.53024 0.55371 0.57690 0.58015 0.61474 0.62113 0.63091 0.65871 0.67859 0.69384 0.72071 0.77569 0.80099 0.81680 0.82392 0.86662 0.92431 0.93057 0.94168 0.96998 1.00770 1.03465 1.03590 1.05257 1.08157 1.08282 1.08815 1.09837 1.12030 1.12184 1.14281 1.18170 1.21187 1.21200 1.25593 1.32142 1.32766 1.34317 1.44768 1.51686 22.42882 22.46713 22.58336 22.58524 22.60908 22.61416 22.62998 22.63502 31.45554 31.47921 31.48577 31.49721 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 N N N N C C C C C C C C H H H H H H H H H H H H H H -0.342514 -0.342424 -0.012931 -0.012883 0.282549 0.282523 -0.667298 -0.706408 -0.667313 -0.706380 -0.220772 -0.220824 0.278439 0.278407 0.248536 0.220983 0.221495 0.224135 0.233135 0.240621 0.248542 0.220993 0.221508 0.224126 0.233125 0.240630 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N C C C C C C C C -0.064075 -0.064017 -0.012931 -0.012883 0.282549 0.282523 0.023716 -0.008517 0.023731 -0.008500 -0.220772 -0.220824 0.00000 1.23832111e-04 -7.88441942e-04 1.30345607e+00 1.20877808e+02 -5.60656575e+00 1.05214275e+02 -2.41185177e-03 -1.43991436e-04 1.00611405e+02 -9.2653 -0.0007 -0.0001 0.0007 10.5914 12.0991 40.7746 57.9781 66.4679 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 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 40.6987 57.9678 66.4197 127.3121 169.9536 171.2465 178.4828 200.4529 201.2558 217.5542 237.8477 256.3811 292.8980 301.0812 348.0512 379.1239 392.2921 411.6962 459.5747 557.6622 564.7385 589.5411 600.2984 677.0526 682.9704 698.5777 743.0213 872.6011 885.3261 941.4429 943.0416 951.4300 977.1591 1013.0543 1014.3579 1112.6541 1167.3177 1188.3752 1199.9982 1202.9359 1212.5897 1223.6965 1372.2386 1373.8090 1390.6468 1390.7508 1432.8003 1449.5760 1453.5059 1463.8693 1466.3952 1467.3803 1473.4368 1480.0966 1490.2858 1506.0411 2161.6633 2161.9173 2994.1038 2994.1627 3000.1717 3001.0745 3092.3517 3092.4602 3102.5291 3104.0148 3113.3391 3113.3744 3117.6224 3117.9059 3328.4578 3335.1498 4.6795 5.1733 5.4364 4.7325 2.6119 3.2124 4.1177 1.3107 1.1623 1.6978 1.0658 1.1731 2.8187 3.7203 2.3914 3.4995 2.5288 3.7499 3.3962 5.3196 4.0172 5.8113 3.6687 4.3149 1.8008 3.6975 2.2523 2.2478 2.0524 1.6208 1.4528 1.6172 1.7490 1.3474 1.3428 4.3763 2.4818 3.0508 2.9155 2.5113 3.0749 3.3400 1.1952 1.1981 1.1961 1.1942 1.1261 1.0505 1.0630 1.0465 1.0517 1.0683 1.0580 1.0730 1.0506 1.1586 12.6730 12.6734 1.0357 1.0357 1.0348 1.0348 1.0995 1.0994 1.1013 1.1009 1.1007 1.1006 1.1003 1.1006 1.0729 1.0767 0.0046 0.0102 0.0141 0.0452 0.0445 0.0555 0.0773 0.0310 0.0277 0.0473 0.0355 0.0454 0.1425 0.1987 0.1707 0.2964 0.2293 0.3745 0.4226 0.9747 0.7549 1.1900 0.7789 1.1654 0.4949 1.0631 0.7326 1.0084 0.9478 0.8464 0.7612 0.8625 0.9839 0.8147 0.8140 3.1921 1.9925 2.5384 2.4736 2.1411 2.6639 2.9467 1.3260 1.3322 1.3628 1.3609 1.3621 1.3005 1.3231 1.3213 1.3324 1.3553 1.3534 1.3849 1.3747 1.5483 34.8905 34.8997 5.4703 5.4706 5.4877 5.4911 6.1945 6.1946 6.2457 6.2497 6.2859 6.2855 6.3012 6.3038 7.0035 7.0560 4.1236 0.0303 10.0529 0.6830 1.0874 2.5930 2.0002 1.8598 0.2707 1.4923 0.2941 0.7864 0.2856 6.1957 0.2381 0.0519 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