Gaussian 09 GINC-KIMIK2026 CBGUSER 000140124 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 80.0482 0 1 AuxInfo=1/0/N:5,6,4,2,3,1/CRV:2.3,3.2,4.2,5.2/rA:10NN2N2N2CC3HHHH/rB:s1;s1;s3;s1;s2s4;s5;s5;s5;s6;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9232.inp" -scrdir="/scratch/" chk=000140124.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 000140124 1 2 3 4 5 6 7 8 9 10 14 14 14 14 12 12 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 1 1 1 1 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 1 1 1 2 3 4 5 5 5 6 2 3 5 6 4 6 7 8 9 10 1.3404 1.3403 1.44 1.3355 1.3274 1.3632 1.0923 1.0928 1.0928 1.079 estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 3 1 1 1 7 7 8 2 2 4 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 3 5 5 6 4 6 7 8 9 8 9 9 4 10 10 116.1024 121.9676 121.9299 99.2952 104.5288 105.988 108.0884 109.1595 108.9179 110.4001 110.4938 109.7389 114.0856 121.8983 124.0161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3 5 2 5 2 2 2 3 3 3 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 2 2 3 3 5 5 5 5 5 5 6 6 4 6 6 6 6 4 4 7 8 9 7 8 9 4 10 6 2 10 -0.0259 -179.9596 0.0319 179.9656 -94.8151 25.2963 145.1001 85.255 -154.6337 -34.8298 0.0101 -179.9932 -0.022 0.0078 -179.9888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 100 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 10 10 10 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= 990 NPrTT= 5188 LenC2= 980 LenP2D= 4018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 5.96D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.01484 0.02359 0.04469 0.06040 0.07790 0.07979 0.13682 0.15599 0.16100 0.16692 0.18444 0.24264 0.33583 0.34577 0.34801 0.35053 0.36268 0.39257 0.41349 0.47350 0.52713 0.53723 0.64909 RFO step: Lambda=-7.65488416D-09. 1 2 0.00006690 0.00000000 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.59317 2.64069 2.76451 2.58250 2.56969 2.62592 2.08183 2.08172 2.07736 2.05084 1.98440 2.15512 2.14366 1.77018 1.83244 1.86161 1.92020 1.91980 1.87664 1.90741 1.91971 1.91998 1.97616 2.14890 2.15812 0.00018 3.14110 -0.00008 -3.14101 -1.05653 1.04558 3.13617 2.08434 -2.09674 -0.00615 -0.00022 3.14142 -0.00006 0.00018 -3.14146 0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00011 -0.00001 0.00002 -0.00006 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00003 0.00000 0.00002 0.00008 0.00004 -0.00008 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00005 0.00000 -0.00004 -0.00025 -0.00020 -0.00024 -0.00021 -0.00016 -0.00019 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00005 0.00002 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00007 0.00000 0.00000 -0.00005 0.00004 0.00000 -0.00003 0.00004 0.00004 0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00012 0.00000 0.00003 -0.00008 0.00006 0.00006 0.00007 0.00019 0.00019 0.00019 0.00017 0.00000 0.00007 -0.00016 0.00001 -0.00001 0.00013 -0.00006 0.00002 -0.00008 0.00005 0.00000 0.00000 0.00007 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00003 0.00007 0.00011 0.00008 -0.00010 -0.00005 -0.00002 -0.00002 -0.00005 0.00002 0.00002 -0.00011 0.00005 0.00003 -0.00012 -0.00019 -0.00014 -0.00017 -0.00002 0.00003 0.00000 0.00015 0.00000 0.00006 -0.00014 0.00001 2.59316 2.64083 2.76446 2.58252 2.56961 2.62597 2.08183 2.08171 2.07742 2.05084 1.98438 2.15511 2.14370 1.77021 1.83241 1.86167 1.92031 1.91987 1.87654 1.90735 1.91969 1.91996 1.97611 2.14893 2.15815 0.00007 3.14115 -0.00005 -3.14113 -1.05672 1.04544 3.13600 2.08432 -2.09671 -0.00615 -0.00007 3.14142 0.00000 0.00004 -3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000010 0.000236 0.000067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.278947e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 2 3 4 5 5 5 6 2 3 5 6 4 6 7 8 9 10 1.3722 1.3974 1.4629 1.3666 1.3598 1.3896 1.1017 1.1016 1.0993 1.0853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 3 1 1 1 7 7 8 2 2 4 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 3 5 5 6 4 6 7 8 9 8 9 9 4 10 10 113.6978 123.4793 122.8229 101.4236 104.9909 106.6622 110.0191 109.9962 107.5234 109.2863 109.9915 110.0068 113.2256 123.1231 123.6513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 3 5 2 5 2 2 2 3 3 3 1 1 1 3 1 1 1 1 1 1 1 1 1 1 2 2 3 4 2 2 3 3 5 5 5 5 5 5 6 6 4 6 6 6 4 4 7 8 9 7 8 9 4 10 6 2 0.0103 179.972 -0.0046 -179.9667 -60.5344 59.9075 179.6892 119.4239 -120.1341 -0.3524 -0.0124 179.9903 -0.0032 0.0103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 80.0482 AuxInfo=1/0/N:5,6,4,2,3,1/CRV:2.3,3.2,4.2,5.2/rA:10NN2N2N2CC3HHHH/rB:s1;s1;s3;s1;s2s4;s5;s5;s5;s6;/rC:;;;;;;;;;; 0.000000 1.340358 0.000000 1.340270 2.274570 0.000000 2.109746 2.264465 1.327428 0.000000 1.440013 2.431867 2.431347 3.494884 0.000000 2.039182 1.335463 2.148796 1.363234 3.438696 0.000000 2.060002 2.960323 2.892546 3.949503 1.092337 3.927111 0.000000 2.073819 2.554930 3.281602 4.151992 1.092781 3.779186 1.794309 0.000000 2.070814 3.249561 2.588027 3.817205 1.092809 4.058261 1.795351 1.787470 0.000000 3.084712 2.114336 3.186069 2.160616 4.440028 1.078962 4.900733 4.651287 5.103146 0.000000 9.4824533 3.9692847 2.8493981 -9.95738 -1.10138 -0.90793 -0.84830 -0.70903 -0.62076 -0.58172 -0.49674 -0.48609 -0.43232 -0.39980 -0.39343 -0.32848 -0.29941 -0.27715 -0.27540 -0.24367 -0.07549 -0.02297 0.07415 0.09212 0.10865 0.12769 0.14126 0.15360 0.17659 0.18301 0.20799 0.21505 0.28136 0.29076 0.30067 0.32644 0.35953 0.43695 0.46172 0.46762 0.47993 0.48668 0.50755 0.52280 0.57666 0.58349 0.60173 0.62492 0.69170 0.83567 0.84418 0.92888 0.94165 1.04619 1.04958 1.09516 1.20376 1.21557 1.33970 1.37542 22.41310 22.49961 31.25999 31.37496 31.45717 31.49079 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 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 -14.12863 -14.08122 -14.06359 -14.04011 -9.96353 -9.95738 -1.10138 -0.90793 -0.84830 -0.70903 -0.62076 -0.58172 -0.49674 -0.48609 -0.43232 -0.39980 -0.39343 -0.32848 -0.29941 -0.27715 -0.27540 -0.24367 -0.07549 -0.02297 0.07415 0.09212 0.10865 0.12769 0.14126 0.15360 0.17659 0.18301 0.20799 0.21505 0.28136 0.29076 0.30067 0.32644 0.35953 0.43695 0.46172 0.46762 0.47993 0.48668 0.50755 0.52280 0.57666 0.58349 0.60173 0.62492 0.69170 0.83567 0.84418 0.92888 0.94165 1.04619 1.04958 1.09516 1.20376 1.21557 1.33970 1.37542 22.41310 22.49961 31.25999 31.37496 31.45717 31.49079 0.59292 -0.00049 -0.00037 -0.00001 0.00000 0.00000 -0.08374 0.05626 0.06553 0.00419 0.00732 0.05118 -0.01646 0.00051 -0.00002 -0.00038 -0.00140 0.02531 -0.00006 0.00035 -0.00058 -0.03080 0.00025 0.00006 -0.07312 -0.00234 0.00978 -0.01305 -0.04344 0.01800 -0.03869 -0.01178 0.00106 -0.01740 0.00090 0.00063 0.03297 0.02406 -0.01157 0.01839 0.01195 -0.00262 -0.01252 -0.00686 0.01358 -0.01455 0.00487 -0.00484 0.00983 0.00109 0.01020 0.02582 -0.00454 -0.04927 -0.04111 -0.00022 0.00181 -0.02533 -0.05795 -0.06447 0.08772 0.00886 -0.00211 -0.01124 -1.27539 0.68740 0.93549 -0.35801 0.44324 -0.00028 -0.00021 0.00000 0.00001 0.00007 -0.10741 0.07266 0.08486 0.00558 0.00959 0.06684 -0.02162 0.00069 -0.00005 -0.00044 -0.00182 0.03341 -0.00009 0.00048 -0.00074 -0.04098 0.00035 0.00007 -0.09608 -0.00451 0.01317 -0.01793 -0.05725 0.02500 -0.05061 -0.01586 0.00140 -0.02257 0.00117 -0.00138 0.04595 0.03380 -0.01654 0.02750 0.01677 -0.00366 -0.01902 -0.01004 0.02058 -0.02150 0.00739 -0.00698 0.01538 0.00071 0.01443 0.04145 -0.00625 -0.07996 -0.06828 -0.00076 0.00300 -0.04184 -0.09832 -0.10991 0.14904 0.01426 0.00125 0.00729 1.39147 -0.75342 -1.02860 0.39419 0.01452 -0.00031 -0.00014 -0.00017 -0.00028 -0.00024 0.30747 -0.21338 -0.25302 -0.01666 -0.03060 -0.20579 0.06715 -0.00267 0.00190 0.00014 0.00448 -0.10864 0.00044 -0.00201 0.00181 0.13590 -0.00125 -0.00005 0.26946 0.05228 -0.04090 0.06735 0.15418 -0.09970 0.12303 0.04809 -0.00335 0.05517 -0.00209 0.04998 -0.20556 -0.15808 0.10456 -0.19359 -0.07673 0.01017 0.12863 0.04915 -0.12608 0.10884 -0.02041 0.03230 -0.09047 0.02544 -0.05251 -0.29761 0.03185 0.67574 0.62470 0.04214 -0.02955 0.40526 0.94897 1.06327 -1.65379 -0.11881 0.01352 0.01077 -0.34350 0.20798 0.28594 -0.11037 -0.01439 0.00287 0.00206 0.00081 0.00173 0.00122 0.19682 -0.18542 -0.20312 -0.05065 -0.03600 -0.23807 0.04091 0.00197 -0.03449 0.01070 0.03345 -0.12883 -0.00150 0.00208 0.02065 0.26629 -0.00381 -0.00316 1.44124 -0.18078 -0.16026 0.09320 0.84914 -0.08880 1.03538 0.37133 -0.02983 0.32692 -0.04545 -0.04157 -0.00990 0.01932 -0.74482 1.19373 -0.08403 0.29000 -0.38864 0.11484 -0.04356 0.47548 -1.18833 0.13149 -0.78982 -0.37945 -0.85266 -0.32743 -0.09539 -1.72443 -0.91289 -0.46378 0.09029 -1.22288 -1.88491 -1.85149 5.65777 0.02017 -0.06900 -0.07171 0.37794 -0.34049 -0.59109 0.24079 -0.00039 0.00022 0.00015 -0.00008 0.00005 -0.00037 -0.11360 -0.02798 -0.10217 0.30057 0.00179 0.00114 0.36092 -0.00854 0.27609 -0.00545 -0.11094 -0.00971 0.00310 -0.00401 0.00896 -0.14633 -0.00141 0.00010 0.23970 -0.00666 0.14327 -0.12869 -0.21449 0.16090 -0.16537 -0.12044 0.00864 0.02493 0.00148 -0.36438 -0.05433 -0.21264 0.46591 0.34249 0.31483 -0.03033 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0.10998 -0.14983 -1.17867 0.97436 0.21967 -0.03754 -0.44187 0.09755 1.83455 -0.00961 -0.20055 -0.10278 -0.39621 0.08858 -0.07650 0.39679 -0.26267 0.11534 -0.09349 0.41565 -0.27888 -0.55284 0.38112 -0.47983 0.17473 -0.70363 0.49178 -0.38558 -1.35056 0.28280 -0.39628 -0.72328 0.99987 -1.80406 -1.01517 -0.47873 -0.01978 0.06759 -0.10937 -0.01811 -0.16351 0.03252 -0.02283 -0.01802 -0.01397 -0.00017 -0.00002 0.00001 -0.00005 -0.00008 -0.00051 0.00584 -0.01120 -0.03274 0.08637 0.03533 0.08395 -0.10152 -0.05918 0.03501 -0.13724 0.21425 -0.01556 0.02900 -0.06457 -0.01749 -0.01615 -0.04223 -0.00032 -0.02104 -0.03391 -0.11225 -0.06675 -0.06854 -0.04042 0.09082 -0.02923 0.01603 -0.04631 -0.02470 -0.00150 -0.04256 -0.01667 0.01748 -0.06803 0.04025 0.05492 0.08846 -0.03886 -0.14162 0.01522 -0.12236 -0.10296 -0.10873 0.04108 -0.10073 0.24542 -0.01120 0.29247 0.23890 -0.37132 -1.09991 0.67566 -0.09899 -0.34219 0.23125 0.05495 0.00557 0.02530 0.01086 -0.00044 -0.00336 0.00331 -0.00062 -0.00008 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-0.08513 -0.06567 -0.01056 0.40842 0.19664 -0.76484 -0.01768 -0.95298 0.05780 -0.49027 -0.23260 0.51927 0.04529 0.00263 0.01947 0.00469 0.01527 0.01511 0.00139 0.00159 0.00166 0.00163 0.00267 -0.00039 -0.01426 0.00728 -0.00648 -0.01349 -0.00238 0.00513 0.04050 -0.00006 -0.14995 0.00801 0.07676 -0.08034 -0.00113 0.00028 -0.01604 -0.00032 0.00164 0.00296 -0.15615 -0.21315 0.48330 -0.59277 0.37618 0.23695 0.19997 -0.50500 0.00235 0.62194 0.07141 -0.95865 -0.00369 3.06444 1.14813 -0.30904 0.32620 -0.27195 -0.10066 0.06219 -0.12066 0.18440 -0.22877 0.35245 -0.12026 -0.85293 -1.85359 -0.44973 -0.08185 -1.91817 1.46987 2.26599 -0.06769 2.33046 -0.29081 1.33203 0.45217 -1.70352 -0.12522 0.01408 -0.10801 -0.01887 -0.03629 -0.06381 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.15939 0.83078 0.87244 0.60592 1.01536 0.92214 1.10858 0.07670 0.08458 0.38680 1.16005 0.82999 0.91779 0.80320 0.95006 1.00906 0.89161 0.01168 0.17494 0.28049 1.16024 0.82978 0.93650 0.83006 0.86217 1.03778 0.88673 0.02512 0.19214 0.26117 1.16002 0.83003 0.91870 0.77570 1.00368 0.99281 0.86321 0.16281 0.10029 0.28901 1.17418 0.81444 0.74341 0.67368 0.74723 0.99671 0.98235 0.05253 0.19786 0.19651 1.17438 0.81429 0.80196 0.41169 0.91733 0.88095 0.82351 0.08987 0.13079 0.21904 0.51242 0.22977 0.50880 0.23357 0.50941 0.23168 0.51127 0.21085 2.7340 -1.5459 -0.0186 3.1408 -29.3962 -40.6244 -34.1969 4.8462 -0.1194 0.0013 5.3430 -5.8852 0.5423 4.8462 -0.1194 0.0013 6.3732 -0.4286 0.8330 -2.9885 -8.9133 -0.3716 -0.3835 1.2910 -0.9034 0.0183 -350.4305 -182.0371 -37.6681 15.8686 -1.1232 2.6648 -0.2016 2.0543 0.0587 -83.2464 -66.7983 -34.5528 0.1418 -2.3272 -1.2844 0 0 0 0 0 0 0 0 0 0 80.0482 AuxInfo=1/0/N:5,6,4,2,3,1/CRV:2.3,3.2,4.2,5.2/rA:10NN2N2N2CC3HHHH/rB:s1;s1;s3;s1;s2s4;s5;s5;s5;s6;/rC:;;;;;;;;;; 0.000000 1.372247 0.000000 1.397394 2.318871 0.000000 2.187431 2.301361 1.359820 0.000000 1.462918 2.497598 2.511774 3.595640 0.000000 2.119790 1.366600 2.205362 1.389577 3.543201 0.000000 2.111210 2.821435 3.223614 4.190802 1.101657 3.969070 0.000000 2.110879 2.817060 3.227368 4.192773 1.101598 3.967398 1.796895 0.000000 2.077738 3.363865 2.554478 3.856804 1.099290 4.170667 1.802817 1.802937 0.000000 3.171685 2.160150 3.245837 2.186332 4.552699 1.085260 4.895628 4.892958 5.239872 0.000000 9.1499196 3.7348102 2.6983061 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= 68 68 68 68 68 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 990 NPrTT= 5188 LenC2= 980 LenP2D= 3989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 6.34D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 68 68 68 68 68 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -297.080126794889 -297.054493130749 0.025633664140 -297.151665372969 -0.097172242219 -297.160006608419 -0.008341235451 -297.166072532189 -0.006065923769 -297.166789042742 -0.000716510554 -297.166834873766 -0.000045831023 -297.166845715089 -0.000010841323 -297.166846014049 -0.000000298960 -297.166831757809 0.000014256240 -297.166831768572 -0.000000010763 -297.166831766709 0.000000001863 -297.166831770993 -0.000000004285 -297.166831771242 -0.000000000249 -297.166831771246 -0.000000000004 -297.166831771247 -0.000000000001 -297.166831771 16 2.965233133083e+02 -1.155022147790e+03 3.304600770982e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676391. IVT= 33258 IEndB= 33258 NGot= 939524096 MDV= 936737808 LenX= 936737808 LenY= 936732743 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07563754e+00 -6.08186569e-01 -7.32602508e-03 1 2 3 4 5 6 7 8 9 10 7 7 7 7 6 6 1 1 1 1 0.048922932 -0.004055268 -0.005495844 0.006440793 -0.021053065 0.000201745 0.007548076 0.033672933 -0.000355827 -0.037024805 0.010907407 0.000443453 0.008994025 0.001377521 0.000814915 -0.041987254 -0.021512417 0.000708405 0.008025445 0.000786356 0.004808097 0.001536805 -0.003566911 -0.000358545 0.002575696 0.004315566 -0.000645933 -0.005031712 -0.000872124 -0.000120465 0.048922932 0.016401855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -297.175261471966 -297.175281492772 -0.000020020806 -297.175280903570 0.000000589202 -297.175281628065 -0.000000724495 -297.175281637651 -0.000000009586 -297.175281638819 -0.000000001168 -297.175281638842 -0.000000000023 -297.175281638848 -0.000000000006 -297.175281638846 0.000000000002 -297.175281639 9 2.960091968512e+02 -1.143493080897e+03 3.251174520627e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676391. IVT= 33258 IEndB= 33258 NGot= 939524096 MDV= 936737808 LenX= 936737808 LenY= 936732743 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 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 -14.127641 -14.084017 -14.065988 -14.046035 -9.970591 -9.963846 -1.062026 -0.887850 -0.828809 -0.702119 -0.605096 -0.577922 -0.489582 -0.466783 -0.435908 -0.394828 -0.393188 -0.326908 -0.292287 -0.272908 -0.270869 -0.250387 -0.085920 -0.032604 0.057039 0.087403 0.095157 0.114271 0.130345 0.150767 0.153108 0.171763 0.203578 0.210084 0.270242 0.282795 0.286712 0.320338 0.341211 0.420792 0.432415 0.463665 0.478893 0.490390 0.495624 0.536014 0.577333 0.585589 0.599046 0.622032 0.681742 0.814384 0.855968 0.918497 0.947968 1.033649 1.046079 1.083948 1.191559 1.215988 1.331128 1.361592 22.399034 22.487610 31.274770 31.366998 31.435371 31.464930 22.045176 22.048271 22.047768 22.047114 15.954290 15.957211 1.922814 2.247232 2.045040 1.818881 1.805582 1.909312 1.495104 1.246813 1.455781 1.205350 1.177017 2.000334 1.763675 1.614596 2.026425 2.170811 2.295986 1.986599 2.096489 1.288573 1.979454 1.751152 1.807886 1.001528 1.929278 1.492548 1.468994 1.320501 2.329304 1.290031 2.151052 1.675536 2.669186 3.192718 2.474024 2.774702 2.015097 1.767539 2.053550 1.929506 1.904609 1.936945 1.994517 2.177038 1.945534 2.680880 2.500025 2.714398 2.771218 2.520724 2.659652 2.607811 3.843755 3.593565 3.713324 3.890186 57.404916 57.394264 80.115300 80.093142 80.040637 80.048954 2.960091968512D+02 PT320.700S 2017-07-15T02:26:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 N N N N C C H H H H -0.062695 -0.028873 -0.021677 -0.096270 -0.578905 -0.263816 0.257812 0.257633 0.258907 0.277882 0.00000 -9.96385 -1.06203 -0.88785 -0.82881 -0.70212 -0.60510 -0.57792 -0.48958 -0.46678 -0.43591 -0.39483 -0.39319 -0.32691 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-0.05621 -0.02144 0.41450 0.18234 -0.00797 -0.85539 -0.84989 0.35340 -0.41496 -0.14238 0.52158 0.04365 0.00296 0.01965 0.00389 0.01121 0.01782 0.00119 0.00146 0.00173 0.00160 0.00248 -0.00051 -0.01593 0.00561 -0.00699 -0.01105 0.00633 0.00050 0.04562 0.00003 -0.15369 0.06310 -0.00047 -0.08701 0.00003 0.00009 -0.02241 -0.00093 0.00006 0.00002 -0.15285 -0.30759 -0.35165 -0.80675 -0.29409 -0.01192 -0.08683 -0.30450 0.24873 0.00010 1.14090 -0.00123 0.87767 2.58295 1.47176 0.01576 0.51053 -0.00959 -0.00250 0.07434 0.00155 0.12957 -0.00770 -0.11189 -0.00372 -1.18333 -1.73491 -0.17806 -0.35622 -1.49534 1.63376 0.02731 2.55959 2.06466 -1.00256 1.01618 0.22022 -1.72259 -0.11964 0.01642 -0.10503 -0.01402 -0.02899 -0.07439 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.15951 0.83075 0.87151 0.64869 0.99133 0.91290 1.08493 0.09091 0.11303 0.37752 1.16012 0.82998 0.91883 0.82559 0.92835 0.99355 0.89264 0.01717 0.19057 0.28405 1.16044 0.82963 0.94826 0.85014 0.83784 1.00140 0.88042 0.04326 0.20920 0.27268 1.16014 0.82995 0.92496 0.79887 0.98025 0.97155 0.86421 0.16613 0.12308 0.28845 1.17423 0.81447 0.74244 0.68543 0.73433 0.99075 0.97784 0.05396 0.20007 0.19644 1.17447 0.81432 0.80228 0.42444 0.90386 0.86318 0.81369 0.07995 0.12190 0.22204 0.50720 0.23500 0.50719 0.23502 0.50551 0.23344 0.50693 0.21683 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 N N N N C C H H H H -0.081069 -0.040866 -0.033258 -0.107591 -0.569959 -0.220138 0.257799 0.257793 0.261046 0.276244 0.00000 1.07554116e+00 -5.84207267e-01 1.83407045e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7338 -1.4849 0.4662 3.1457 -28.4046 -40.3239 -35.1060 4.9918 -1.1331 1.6555 6.2069 -5.7124 -0.4945 4.9918 -1.1331 1.6555 8.6010 1.3162 4.7151 -2.5337 -8.9929 3.8460 0.3122 0.2313 1.6096 0.1042 -363.0940 -178.6322 -46.9126 16.9761 -10.1617 4.0649 18.5359 -3.1891 15.8565 -85.4410 -71.8460 -36.8849 5.1581 -4.9942 -3.4915 0 -297.1752816 4.282E-9 1.849E-5 4.6146756,-4.2470539,-0.3676217,3.7112999,-0.8424601,1.2308531 C01 [X(C2H4N4)] 1.0755412 -0.5842073 0.183407 @ 0.000036128 0.000016454 0.000009021 0.000003874 -0.000017845 -0.000008188 -0.000039942 0.000020522 -0.000008351 0.000032138 0.000016435 -0.000011872 -0.000035566 -0.000040570 0.000007524 -0.000015339 -0.000019709 0.000017376 0.000011281 0.000001847 -0.000004074 0.000006911 0.000002153 0.000004089 0.000000821 0.000022121 -0.000007904 -0.000000307 -0.000001409 0.000002380 80.0482 AuxInfo=1/0/N:5,6,4,2,3,1/CRV:2.3,3.2,4.2,5.2/rA:10NN2N2N2CC3HHHH/rB:s1;s1;s3;s1;s2s4;s5;s5;s5;s6;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000140124 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C2H4N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 80.0482 0 1 AuxInfo=1/0/N:5,6,4,2,3,1/CRV:2.3,3.2,4.2,5.2/rA:10NN2N2N2CC3HHHH/rB:s1;s1;s3;s1;s2s4;s5;s5;s5;s6;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9861.inp" -scrdir="/scratch/" chk=000140124-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 000140124 1 2 3 4 5 6 7 8 9 10 14 14 14 14 12 12 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 1 1 1 1 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| 0.000053 0.000022 0.006874 0.002851 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.916418e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 225.1911535571 68 160 68 22 22 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 80.0482 AuxInfo=1/0/N:5,6,4,2,3,1/CRV:2.3,3.2,4.2,5.2/rA:10NN2N2N2CC3HHHH/rB:s1;s1;s3;s1;s2s4;s5;s5;s5;s6;/rC:;;;;;;;;;; 0.000000 1.372247 0.000000 1.397394 2.318871 0.000000 2.187431 2.301361 1.359820 0.000000 1.462918 2.497598 2.511775 3.595640 0.000000 2.119790 1.366599 2.205362 1.389577 3.543201 0.000000 2.111210 2.821435 3.223614 4.190802 1.101657 3.969070 0.000000 2.110880 2.817061 3.227368 4.192773 1.101598 3.967398 1.796896 0.000000 2.077738 3.363865 2.554478 3.856804 1.099290 4.170667 1.802816 1.802937 0.000000 3.171685 2.160150 3.245837 2.186332 4.552699 1.085260 4.895629 4.892959 5.239872 0.000000 C2H4N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 80.0482 AuxInfo=1/0/N:5,6,4,2,3,1/CRV:2.3,3.2,4.2,5.2/rA:10NN2N2N2CC3HHHH/rB:s1;s1;s3;s1;s2s4;s5;s5;s5;s6;/rC:;;;;;;;;;; 9.1499204 3.7348100 2.6983061 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= 990 NPrTT= 5188 LenC2= 980 LenP2D= 3989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 6.34D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 68 68 68 68 68 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -297.088360482548 -297.040060405383 0.048300077165 -297.157317603498 -0.117257198115 -297.165656499989 -0.008338896491 -297.173665426479 -0.008008926490 -297.175102107578 -0.001436681099 -297.175276060073 -0.000173952495 -297.175285197877 -0.000009137804 -297.175285468702 -0.000000270826 -297.175275999302 0.000009469400 -297.175275990295 0.000000009007 -297.175276017038 -0.000000026742 -297.175276019177 -0.000000002139 -297.175276019387 -0.000000000209 -297.175276019456 -0.000000000069 -297.175276019459 -0.000000000004 -297.175276019457 0.000000000002 -297.175276019 17 2.960092271234e+02 -1.143493131523e+03 3.251174748232e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3676503. IVT= 33370 IEndB= 33370 NGot= 939524096 MDV= 936737696 LenX= 936737696 LenY= 936732631 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= 2346 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 939523924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3644592. 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 3.07D-15 3.03D-09 XBig12= 9.85D+01 5.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.07D-15 3.03D-09 XBig12= 8.16D+01 2.86D+00. 30 vectors produced by pass 2 Test12= 3.07D-15 3.03D-09 XBig12= 3.74D-01 1.32D-01. 30 vectors produced by pass 3 Test12= 3.07D-15 3.03D-09 XBig12= 1.46D-04 2.48D-03. 22 vectors produced by pass 4 Test12= 3.07D-15 3.03D-09 XBig12= 5.40D-08 6.55D-05. 4 vectors produced by pass 5 Test12= 3.07D-15 3.03D-09 XBig12= 1.14D-11 5.09D-07. 1 vectors produced by pass 6 Test12= 3.07D-15 3.03D-09 XBig12= 1.05D-15 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.78D-15 Solved reduced A of dimension 147 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 44.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.638 0.729 47.341 0.009 0.000 25.406 116.483 -3.845 109.862 0.011 -0.002 38.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT99.500S 2017-07-15T02:27:32.000+02:00 -14.12764 -14.08402 -14.06599 -14.04603 -9.97059 -9.96385 -1.06202 -0.88785 -0.82881 -0.70212 -0.60510 -0.57792 -0.48958 -0.46678 -0.43591 -0.39483 -0.39319 -0.32691 -0.29229 -0.27291 -0.27087 -0.25039 -0.08592 -0.03260 0.05704 0.08740 0.09516 0.11427 0.13035 0.15075 0.15311 0.17177 0.20359 0.21007 0.27025 0.28279 0.28671 0.32033 0.34120 0.42080 0.43242 0.46367 0.47890 0.49040 0.49564 0.53602 0.57735 0.58562 0.59904 0.62204 0.68172 0.81440 0.85597 0.91849 0.94798 1.03364 1.04608 1.08395 1.19155 1.21599 1.33114 1.36158 22.39903 22.48762 31.27477 31.36700 31.43537 31.46493 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 N N N N C C H H H H -0.081049 -0.040890 -0.033278 -0.107567 -0.569935 -0.220150 0.257791 0.257791 0.261040 0.276248 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N N N N C C -0.081049 -0.040890 -0.033278 -0.107567 0.206686 0.056098 0.00000 1.04768344e+00 -6.58806983e-01 3.87331735e-05 6.06380837e+01 7.28818192e-01 4.73412091e+01 8.93631955e-03 8.68802865e-05 2.54057435e+01 -10.5382 -4.7436 0.0009 0.0010 0.0010 3.5456 88.5005 228.1034 345.9477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 88.4786 228.1024 345.9476 647.2165 671.7256 681.5820 825.6048 882.3205 947.3856 961.7199 1081.9687 1118.3025 1123.9263 1200.4512 1223.3442 1341.4430 1352.7912 1430.1149 1460.7665 1478.2231 3019.8768 3115.9963 3147.3461 3276.0099 1.1055 3.3081 3.1327 8.1257 5.0996 4.7490 1.3771 4.4338 6.2531 5.7502 2.8485 7.3896 1.3251 1.9612 3.4608 6.9851 3.1468 1.1836 1.0419 1.0475 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -297.175276 2.949E-9 2.18E-5 0.0721055 0.077317 C01 [X(C2H4N4)] 1.0755151 -0.5842064 0.1834049 -0.4044536 0.1080537 -0.0394794 0.0114096 0.0643731 -0.0311065 -0.0139556 -0.0275359 -0.0568886 -0.1035443 -0.0235667 0.0062204 0.2178777 -0.3160077 0.0588317 -0.0538083 0.0502063 -0.1238625 0.3019062 -0.1935805 0.0633608 -0.2128617 -0.1388009 -0.0039851 0.0678436 -0.0034358 -0.1203905 -0.4668759 0.0515779 -0.023942 -0.2327426 -0.1029211 -0.0231695 0.0463972 -0.0125659 -0.1569257 0.4110649 -0.0216987 0.0132672 0.0634485 0.1048941 0.0293995 -0.0089517 0.0263561 0.2077438 0.1050718 0.095091 -0.0177719 0.1819575 0.1519961 -0.0441154 -0.0392183 -0.0475461 -0.0443144 0.0039235 0.0002704 -0.0142763 0.0209305 0.120323 0.0547194 -0.077895 0.0344852 -0.0569898 -0.0014012 0.0121816 0.012591 0.0619306 0.0445217 -0.1044362 0.0584585 -0.0865552 0.0256024 0.0821823 0.0148432 -0.0060909 -0.0643683 -0.0183286 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