Gaussian 09 GINC-KIMIK2064 CBGUSER 000278151 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 124.0577 0 1 AuxInfo=1/0/N:9,7,8,3,5,4,6,1,2/E:(8,9)/CRV:2.3,3.3,4.2,5.2,8.1,9.1/rA:13O1O1N2NN2NC3C3CHHHH/rB:;;s3;s4;s1s2;s3;s5s6s7;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16273.inp" -scrdir="/scratch/" chk=000278151.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278151 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 14 14 14 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 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 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 1 2 3 3 4 4 5 6 7 7 9 9 9 6 6 4 7 5 13 8 8 8 9 10 11 12 1.2211 1.2115 1.3685 1.364 1.335 1.0212 1.3757 1.4603 1.4575 1.4668 1.1019 1.1065 1.1065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 4 1 1 2 3 3 8 5 5 6 7 7 7 10 10 11 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 7 5 13 13 8 2 8 8 8 9 9 6 7 7 10 11 12 11 12 12 105.4494 114.991 121.891 123.118 104.618 125.6609 115.7633 118.5758 106.5537 125.6265 127.8198 124.5928 108.3878 127.0193 112.784 111.1999 111.198 107.952 107.9475 105.414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 7 7 4 4 3 13 4 4 1 1 2 2 3 3 9 9 3 3 3 8 8 8 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 4 4 7 7 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 5 13 8 9 8 8 6 7 5 7 5 7 5 6 5 6 10 11 12 10 11 12 0.0521 -179.9891 -0.0329 179.9751 -0.0471 179.9946 -179.9853 0.0229 179.9821 -0.0277 -0.0309 179.9594 0.0067 -179.9848 179.9986 0.0071 0.0836 121.516 -121.3416 -179.9067 -58.4744 58.6681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 65 100 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 13 13 13 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= 1953 NPrTT= 10354 LenC2= 1887 LenP2D= 7185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.59D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00894 0.01205 0.01287 0.01386 0.01633 0.01939 0.01990 0.07581 0.07615 0.09919 0.15496 0.15987 0.16007 0.16103 0.20655 0.24516 0.24974 0.25001 0.25364 0.29486 0.32966 0.32971 0.33476 0.34712 0.35917 0.36765 0.44159 0.46833 0.49059 0.55169 0.59328 0.70980 0.97168 RFO step: Lambda=-6.49847033D-05 EMin= 8.93606935D-03 1 2 3 0.00208746 0.00000460 0.00000000 0.00000482 0.00000273 0.00000273 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.45450 2.43199 2.61371 2.59526 2.56724 1.92550 2.58887 2.74925 2.70954 2.82595 2.08081 2.08516 2.08519 1.79616 2.04715 2.11800 2.11804 1.76524 2.17898 2.02427 2.07990 1.87172 2.12332 2.28815 2.10575 1.94452 2.23292 1.91435 1.93371 1.93369 1.91232 1.91220 1.85676 0.00003 -3.14157 -0.00014 3.14156 0.00009 -3.14149 3.14147 -0.00018 3.13688 -0.00465 0.00371 -3.13782 0.00021 -3.14144 -3.14150 0.00003 0.00103 2.11439 -2.11217 -3.14042 -1.02706 1.02956 -0.00111 -0.00231 -0.00061 0.00093 -0.00082 0.00012 0.00218 -0.00090 0.00078 0.00024 0.00000 0.00001 0.00000 0.00189 -0.00137 0.00077 0.00060 0.00149 0.00026 0.00026 -0.00050 -0.00092 0.00054 0.00038 0.00105 -0.00109 0.00004 0.00022 0.00030 0.00028 -0.00025 -0.00024 -0.00035 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00003 0.00043 0.00042 -0.00041 -0.00042 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00232 -0.00329 -0.00170 0.00057 -0.00197 0.00020 0.00318 -0.00234 0.00301 -0.00005 0.00001 0.00005 0.00005 0.00424 -0.00306 0.00196 0.00110 0.00355 0.00130 0.00043 -0.00165 -0.00202 0.00149 0.00053 0.00336 -0.00272 -0.00064 0.00204 0.00141 0.00140 -0.00144 -0.00143 -0.00218 -0.00013 -0.00008 0.00025 0.00008 -0.00005 -0.00010 0.00020 0.00022 0.00437 0.00435 -0.00410 -0.00412 -0.00032 -0.00029 -0.00012 -0.00010 -0.00002 0.00044 -0.00049 -0.00024 0.00023 -0.00071 -0.00232 -0.00329 -0.00170 0.00057 -0.00198 0.00020 0.00318 -0.00234 0.00301 -0.00005 0.00001 0.00005 0.00005 0.00424 -0.00306 0.00196 0.00110 0.00355 0.00128 0.00042 -0.00167 -0.00201 0.00149 0.00053 0.00336 -0.00272 -0.00064 0.00204 0.00141 0.00140 -0.00144 -0.00143 -0.00218 -0.00013 -0.00008 0.00025 0.00008 -0.00005 -0.00010 0.00020 0.00022 0.00436 0.00434 -0.00409 -0.00411 -0.00031 -0.00029 -0.00012 -0.00010 -0.00002 0.00044 -0.00049 -0.00024 0.00023 -0.00071 2.45218 2.42870 2.61201 2.59583 2.56526 1.92569 2.59205 2.74691 2.71256 2.82590 2.08083 2.08521 2.08524 1.80040 2.04408 2.11996 2.11915 1.76879 2.18027 2.02469 2.07823 1.86970 2.12481 2.28867 2.10911 1.94180 2.23228 1.91639 1.93512 1.93510 1.91088 1.91077 1.85457 -0.00010 3.14153 0.00011 -3.14154 0.00004 3.14159 -3.14152 0.00004 3.14124 -0.00031 -0.00038 3.14125 -0.00010 3.14145 3.14156 -0.00007 0.00101 2.11484 -2.11266 -3.14066 -1.02683 1.02885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002313 0.000720 0.004640 0.002086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.249816e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 4 5 6 7 7 9 9 9 6 6 4 7 5 13 8 8 8 9 10 11 12 1.2989 1.287 1.3831 1.3733 1.3585 1.0189 1.37 1.4548 1.4338 1.4954 1.1011 1.1034 1.1034 -DE/DX = -0.0011|-DE/DX = -0.0023|-DE/DX = -0.0006|-DE/DX = 0.0009|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0022|-DE/DX = -0.0009|-DE/DX = 0.0008|-DE/DX = 0.0002|-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 4 3 3 5 4 1 1 2 3 3 8 5 5 6 7 7 7 10 10 11 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 7 5 13 13 8 2 8 8 8 9 9 6 7 7 10 11 12 11 12 12 102.9124 117.2928 121.3524 121.3548 101.1407 124.8464 115.9823 119.1693 107.2414 121.6574 131.1011 120.6506 111.4126 127.9368 109.6841 110.7932 110.7926 109.5677 109.561 106.3842 -DE/DX = 0.0019|-DE/DX = -0.0014|-DE/DX = 0.0008|-DE/DX = 0.0006|-DE/DX = 0.0015|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0009|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.001|-DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 7 7 4 4 3 13 4 4 1 1 2 2 3 3 9 9 3 3 3 8 8 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 7 7 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 5 13 8 9 8 8 6 7 5 7 5 7 5 6 5 6 10 11 12 10 11 0.0017 180.0013 -0.0079 -180.0017 0.0054 180.0058 -180.0073 -0.0103 179.73 -0.2665 0.2125 180.216 0.0122 180.0089 180.0051 0.0019 0.0593 121.1458 -121.0184 -179.9328 -58.8463 -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 = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-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 0 124.0577 AuxInfo=1/0/N:9,7,8,3,5,4,6,1,2/E:(8,9)/CRV:2.3,3.3,4.2,5.2,8.1,9.1/rA:13O1O1N2NN2NC3C3CHHHH/rB:;;s3;s4;s1s2;s3;s5s6s7;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;; 0.000000 2.164211 0.000000 4.167014 4.545871 0.000000 4.401176 4.093945 1.368495 0.000000 3.559177 2.821712 2.280061 1.334999 0.000000 1.221120 1.211504 3.680387 3.560923 2.511253 0.000000 2.869344 3.670595 1.363962 2.174313 2.298228 2.611478 0.000000 2.274625 2.300615 2.262175 2.145189 1.375719 1.460339 1.457481 0.000000 2.892218 4.437819 2.518497 3.602556 3.723077 3.236173 1.466838 2.626345 0.000000 3.987864 5.499914 2.689663 3.990638 4.427936 4.310313 2.148870 3.530684 1.101896 0.000000 2.684682 4.419810 3.251573 4.210486 4.155079 3.243096 2.133052 2.961266 1.106527 1.786109 0.000000 2.687585 4.422419 3.250635 4.209812 4.155558 3.245496 2.133027 2.962392 1.106524 1.786056 1.760587 0.000000 5.400773 4.897361 2.095793 1.021229 2.077233 4.501386 3.149465 3.130360 4.531328 4.784519 5.157998 5.157018 0.000000 2.7778843 1.5955996 1.0198582 -14.07103 -10.00504 -9.98751 -9.91810 -1.19086 -1.06857 -1.01984 -0.86655 -0.81989 -0.72031 -0.69635 -0.57786 -0.56509 -0.53135 -0.52248 -0.50134 -0.45882 -0.45458 -0.41711 -0.39142 -0.37416 -0.31001 -0.29565 -0.28719 -0.27730 -0.27727 -0.26931 -0.25146 -0.13289 -0.07709 -0.01495 0.01754 0.07393 0.08728 0.11858 0.12993 0.13747 0.15809 0.16893 0.17668 0.20435 0.22521 0.23002 0.24938 0.27652 0.28992 0.30801 0.32441 0.35439 0.36350 0.40320 0.40852 0.42286 0.42907 0.47491 0.49353 0.50184 0.52787 0.53731 0.54027 0.56619 0.58363 0.58415 0.63106 0.64207 0.66785 0.73000 0.73196 0.77372 0.78632 0.84777 0.88450 0.89151 0.98922 1.02226 1.06084 1.08490 1.12207 1.23886 1.31481 1.37695 1.39925 1.57692 1.77850 22.31009 22.56532 22.63048 31.25550 31.30931 31.45496 31.47456 41.45753 41.57531 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 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 -18.80930 -18.80910 -14.24289 -14.14430 -14.08603 -14.07103 -10.00504 -9.98751 -9.91810 -1.19086 -1.06857 -1.01984 -0.86655 -0.81989 -0.72031 -0.69635 -0.57786 -0.56509 -0.53135 -0.52248 -0.50134 -0.45882 -0.45458 -0.41711 -0.39142 -0.37416 -0.31001 -0.29565 -0.28719 -0.27730 -0.27727 -0.26931 -0.25146 -0.13289 -0.07709 -0.01495 0.01754 0.07393 0.08728 0.11858 0.12993 0.13747 0.15809 0.16893 0.17668 0.20435 0.22521 0.23002 0.24938 0.27652 0.28992 0.30801 0.32441 0.35439 0.36350 0.40320 0.40852 0.42286 0.42907 0.47491 0.49353 0.50184 0.52787 0.53731 0.54027 0.56619 0.58363 0.58415 0.63106 0.64207 0.66785 0.73000 0.73196 0.77372 0.78632 0.84777 0.88450 0.89151 0.98922 1.02226 1.06084 1.08490 1.12207 1.23886 1.31481 1.37695 1.39925 1.57692 1.77850 22.31009 22.56532 22.63048 31.25550 31.30931 31.45496 31.47456 41.45753 41.57531 -0.01597 0.58029 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06479 0.00550 0.08757 -0.00311 0.02012 0.03775 0.00631 0.01017 -0.03255 -0.02100 -0.00004 -0.05954 0.00000 -0.05085 0.00202 0.00001 -0.01090 -0.00059 0.00000 0.00000 0.00062 0.00151 0.00053 -0.00402 0.00000 0.00000 0.00000 0.00435 0.01325 -0.01052 -0.00177 0.00255 0.03883 0.00395 -0.00033 -0.03807 -0.01006 0.02310 0.00008 0.02192 0.00976 -0.00006 0.01648 0.00578 0.00578 -0.00001 -0.01734 -0.01834 0.00003 -0.00970 0.00359 -0.00145 -0.00001 -0.01027 -0.01340 -0.00005 0.01156 -0.00003 -0.00234 0.00280 0.00512 0.00003 -0.00350 -0.00001 -0.00967 -0.00668 0.00112 0.01237 0.00670 0.00496 -0.00916 -0.00003 -0.00928 0.00193 0.01128 0.00161 -0.01641 -0.01705 -0.10561 -0.10684 -0.00176 -0.00001 -0.00086 -0.00722 -0.00864 -0.00150 0.00259 -1.24792 1.19917 -0.01260 0.45912 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 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0.00749 -0.00459 0.01430 0.01361 0.03845 0.06389 0.07445 0.00004 -0.02238 -0.00007 -0.00852 -0.11024 -0.00002 0.00587 -0.14582 0.00020 0.00001 -0.00224 -0.00480 0.02374 -0.01410 0.00010 0.00001 0.00013 1.65925 -0.49881 -1.00927 0.04556 0.29144 0.02940 0.72144 0.00481 0.41682 -0.45146 0.11178 0.00047 -0.24181 -0.13280 0.00062 -0.33314 0.52357 0.00317 -0.00030 -0.31604 0.06771 -0.00011 -0.03106 0.37778 -0.78788 -0.00071 -0.62379 -0.14891 -0.00002 0.05072 -0.01235 -0.59347 -0.72173 -0.55366 -0.00128 0.36399 -0.00045 -1.32693 3.01412 0.73316 -0.14991 0.26459 -0.14575 0.73123 0.00022 -0.62274 0.03709 -0.25300 0.01416 1.21152 -0.12018 -0.03539 -0.16357 -0.05906 -0.00390 0.00558 -0.05179 -0.02114 -0.07240 -0.00204 -0.01284 -0.01517 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13260 0.85893 0.98219 0.91080 1.36142 0.93716 1.05154 0.42107 0.16409 0.35990 1.13262 0.85889 0.98613 0.90654 1.17203 1.13597 1.03655 0.30034 0.27554 0.34082 1.16003 0.83000 0.91267 0.80186 1.13434 0.80668 0.89266 0.26380 -0.04242 0.28691 1.15932 0.83103 0.86009 0.67917 0.94522 0.97846 1.13184 0.14826 0.18953 0.39719 1.15998 0.83006 0.91155 0.77892 0.85827 1.11468 0.86866 -0.02894 0.20656 0.26084 1.15947 0.83058 0.90252 0.53490 1.01548 0.97944 1.00020 0.17210 0.03443 0.28527 1.17443 0.81412 0.78155 0.29516 0.83731 0.94279 0.78449 0.06858 -0.11354 0.21239 1.17427 0.81414 0.77009 0.36190 0.82917 0.85610 0.90409 0.01736 0.08248 0.23385 1.17413 0.81438 0.72588 0.69994 0.96130 0.85725 0.94175 0.22501 0.11613 0.21560 0.50592 0.24824 0.50147 0.24238 0.50148 0.24241 0.48094 0.13827 4.0174 0.1063 -0.0015 4.0188 -58.5906 -47.4131 -49.6859 5.7978 -0.0024 -0.0042 -6.6941 4.4835 2.2106 5.7978 -0.0024 -0.0042 6.4815 10.1402 -0.0101 26.5843 19.8747 -0.0162 -7.3035 1.7806 -0.0088 -0.0085 -827.1022 -477.5611 -51.0129 33.3066 0.0355 18.3873 0.0356 0.0305 0.0652 -173.6559 -132.5929 -90.8592 -0.0242 -0.0067 -2.2553 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0577 AuxInfo=1/0/N:9,7,8,3,5,4,6,1,2/E:(8,9)/CRV:2.3,3.3,4.2,5.2,8.1,9.1/rA:13O1O1N2NN2NC3C3CHHHH/rB:;;s3;s4;s1s2;s3;s5s6s7;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;; 0.000000 2.292058 0.000000 4.222505 4.602016 0.000000 4.427618 4.080571 1.383115 0.000000 3.593779 2.781048 2.341319 1.358524 0.000000 1.298868 1.286956 3.678162 3.509451 2.454695 0.000000 2.905608 3.723719 1.373350 2.155929 2.316666 2.595635 0.000000 2.336514 2.365992 2.260367 2.107515 1.369969 1.454840 1.433828 0.000000 2.986403 4.586607 2.505626 3.599635 3.778916 3.311394 1.495426 2.666701 0.000000 4.087029 5.612897 2.590485 3.909350 4.420555 4.356958 2.134959 3.517475 1.101119 0.000000 2.796274 4.600332 3.237178 4.208373 4.214008 3.346403 2.150669 3.014236 1.103418 1.801069 0.000000 2.795130 4.600310 3.236473 4.208018 4.214281 3.348070 2.150672 3.015023 1.103433 1.801007 1.766914 0.000000 5.422475 4.857513 2.101842 1.018929 2.079506 4.440100 3.131734 3.088726 4.522712 4.690956 5.149547 5.148998 0.000000 2.6752312 1.5810203 0.9999243 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= 97 97 97 97 98 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1953 NPrTT= 10354 LenC2= 1885 LenP2D= 7153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.48D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -485.190143462781 -485.157652455914 0.032491006866 -485.427673966608 -0.270021510694 -485.411888869831 0.015785096777 -485.422401304491 -0.010512434660 -485.446078782149 -0.023677477659 -485.446559269986 -0.000480487836 -485.446618270124 -0.000059000138 -485.446625027141 -0.000006757017 -485.446626006875 -0.000000979734 -485.446604236915 0.000021769960 -485.446604254975 -0.000000018060 -485.446604266812 -0.000000011837 -485.446604271130 -0.000000004318 -485.446604291671 -0.000000020541 -485.446604291922 -0.000000000251 -485.446604292019 -0.000000000098 -485.446604292026 -0.000000000007 -485.446604292025 0.000000000001 -485.446604292 19 4.840389704007e+02 -2.023832586336e+03 6.105525728417e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 402653184 MDV= 390836095 LenX= 390836095 LenY= 390826050 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58054886e+00 4.18130275e-02 -6.00789101e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 7 7 7 7 6 6 6 1 1 1 1 -0.017750777 -0.098273769 -0.000023825 -0.068260673 0.078031503 0.000028446 0.022008557 -0.015697024 -0.000086333 -0.001904918 -0.011635875 0.000098670 -0.033602024 0.012851632 -0.000080853 0.074601491 0.024983616 0.000005499 -0.017567415 0.025759048 0.000030228 0.039379484 0.001939375 0.000003052 0.003887566 -0.022291157 0.000028610 0.001472016 0.003229287 -0.000005848 0.000186137 0.001253432 -0.001243974 0.000171066 0.001249287 0.001231727 -0.002620509 -0.001399356 0.000014602 0.098273769 0.028707741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -485.463752962893 -485.463752868750 0.000000094143 -485.463752719633 0.000000149117 -485.463752744330 -0.000000024697 -485.463718081385 0.000034662945 -485.463718106243 -0.000000024857 -485.463718105680 0.000000000562 -485.463718134468 -0.000000028788 -485.463718141971 -0.000000007502 -485.463718142917 -0.000000000946 -485.463718142937 -0.000000000020 -485.463718142951 -0.000000000014 -485.463718143 12 4.835446118707e+02 -2.011790308979e+03 6.049447616273e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 402653184 MDV= 390836095 LenX= 390836095 LenY= 390826050 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= 4851 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 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 -18.813499 -18.812013 -14.229578 -14.144253 -14.093732 -14.080480 -10.013164 -9.992283 -9.921810 -1.123700 -1.063694 -0.967026 -0.872988 -0.819727 -0.718481 -0.693358 -0.586328 -0.565812 -0.531560 -0.493039 -0.492494 -0.451268 -0.448930 -0.411567 -0.392466 -0.378871 -0.321373 -0.300019 -0.287519 -0.281318 -0.278514 -0.266395 -0.248099 -0.150509 -0.089510 -0.016134 0.014391 0.061752 0.080948 0.104570 0.116572 0.121551 0.138940 0.157449 0.167115 0.187272 0.210610 0.227553 0.230322 0.248099 0.272775 0.287639 0.312246 0.349007 0.366880 0.401148 0.404046 0.420708 0.422314 0.467750 0.485637 0.508651 0.515742 0.526984 0.535521 0.559422 0.578589 0.581380 0.626802 0.640359 0.665994 0.722911 0.729107 0.779552 0.793828 0.847212 0.885240 0.893361 0.993021 1.013122 1.057847 1.083482 1.122646 1.230724 1.310041 1.366276 1.405090 1.550615 1.718132 22.297901 22.573362 22.622070 31.258383 31.319596 31.438389 31.466131 41.435231 41.532548 29.116765 29.116996 22.047198 22.045519 22.047253 22.047441 15.952595 15.955227 15.955809 2.480858 1.962067 2.810516 2.217018 1.951515 2.149325 1.532275 1.774415 2.149981 1.818195 2.399823 1.575557 1.553938 2.613744 1.465556 1.060222 1.211847 1.967423 1.732236 2.036614 1.620279 2.430095 2.394907 2.579095 2.642915 2.255857 2.066341 2.089989 3.174213 1.594831 2.383161 1.422464 2.115844 2.506759 1.992890 1.083952 2.287078 1.658118 1.222334 2.301614 1.810183 1.904191 1.435944 1.825096 1.933800 1.565765 2.344333 3.187778 1.868607 3.307790 1.871070 2.314737 2.081231 2.490800 2.582954 1.993098 2.330647 1.993621 2.056527 2.293527 2.116304 2.602922 2.372401 2.273907 2.595023 2.625849 2.589978 2.951303 2.706118 2.669349 2.550089 2.524833 3.348526 2.777924 3.049685 3.788458 3.730589 4.234419 4.890149 5.343269 57.417220 57.403126 57.382417 80.097980 80.074882 80.042494 80.065565 105.851457 105.839118 4.835446118707D+02 PT268.600S 2018-03-25T18:27:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N N C C C H H H H -0.179696 -0.145422 -0.046539 -0.320120 0.039421 0.085596 0.202709 -0.043457 -0.731374 0.245844 0.256142 0.256105 0.380792 0.00000 -14.08048 -10.01316 -9.99228 -9.92181 -1.12370 -1.06369 -0.96703 -0.87299 -0.81973 -0.71848 -0.69336 -0.58633 -0.56581 -0.53156 -0.49304 -0.49249 -0.45127 -0.44893 -0.41157 -0.39247 -0.37887 -0.32137 -0.30002 -0.28752 -0.28132 -0.27851 -0.26639 -0.24810 -0.15051 -0.08951 -0.01613 0.01439 0.06175 0.08095 0.10457 0.11657 0.12155 0.13894 0.15745 0.16711 0.18727 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0.58885 0.25519 0.00080 -0.24807 -0.21812 0.00099 -0.06886 0.58026 -0.65960 0.00322 -0.26067 -0.33875 0.00686 -0.03970 0.02009 -0.63533 -0.73725 -0.42330 -0.00146 0.27408 -0.01160 2.37978 2.29372 -0.78307 0.11278 0.25356 0.33576 0.55859 -0.00262 -0.66825 -0.08600 0.01188 -0.06741 -1.12000 0.19755 -0.01589 -0.18717 -0.05109 0.00177 -0.00507 -0.04937 -0.02219 -0.06431 0.00407 -0.01537 -0.01509 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13278 0.85881 0.99214 0.93474 1.35132 0.88771 1.04094 0.44147 0.18796 0.37635 1.13280 0.85877 0.99639 0.93154 1.16039 1.08537 1.02887 0.33035 0.28515 0.35848 1.16015 0.82988 0.92171 0.82005 1.11542 0.79788 0.88785 0.25222 -0.02849 0.28834 1.15936 0.83100 0.86029 0.68938 0.94049 0.97479 1.12344 0.15814 0.19794 0.40334 1.16011 0.82991 0.92234 0.80113 0.84150 1.09780 0.86960 -0.01451 0.19056 0.26109 1.15964 0.83053 0.89539 0.62490 0.99069 0.95268 0.97540 0.16227 0.03690 0.30575 1.17444 0.81411 0.78120 0.30673 0.83490 0.94010 0.78405 0.05730 -0.10903 0.20845 1.17426 0.81411 0.77352 0.34164 0.82653 0.86632 0.90571 -0.01514 0.06337 0.22610 1.17416 0.81438 0.72762 0.70055 0.96112 0.84235 0.94426 0.21737 0.11790 0.21623 0.50644 0.24926 0.50298 0.24064 0.50295 0.24054 0.48391 0.13950 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N N C C C H H H H -0.204220 -0.168108 -0.044993 -0.338160 0.040477 0.065839 0.207753 0.023564 -0.715931 0.244305 0.256380 0.256502 0.376591 0.00000 1.73760602e+00 2.77952698e-02 2.32817391e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4166 0.0706 0.0059 4.4171 -59.1145 -47.6164 -49.9220 5.3909 -0.0159 -0.0099 -6.8969 4.6012 2.2956 5.3909 -0.0159 -0.0099 11.5296 8.2731 -0.0028 26.6158 18.7264 0.0304 -6.1031 1.4607 -0.0117 -0.0043 -840.7510 -490.8640 -51.2128 39.4701 -0.1029 27.7374 -0.0088 -0.0308 0.0197 -181.0775 -135.4162 -92.4539 -0.0435 -0.0392 0.7140 0 -485.4637181 8.378E-9 0.001037 -5.1276497,3.4208966,1.7067531,4.0080222,-0.0117917,-0.0073396 C01 [X(C3H4N4O2)] 1.737606 0.0277953 0.0023282 @ 0.000267402 0.001080216 0.000389469 0.001760636 -0.001529478 0.000393495 -0.001572196 0.001636025 -0.000024851 0.001012703 0.001242764 -0.000013162 0.002665891 0.000171520 0.000065389 -0.001011385 0.000013950 -0.001114826 0.000532618 -0.001897521 0.000052890 -0.003599629 -0.000628389 0.000262446 0.000042399 0.000511864 -0.000003497 -0.000076729 -0.000218413 0.000003216 -0.000012060 -0.000273725 -0.000122958 -0.000017795 -0.000261798 0.000125147 0.000008147 0.000152984 -0.000012757 124.0577 AuxInfo=1/0/N:9,7,8,3,5,4,6,1,2/E:(8,9)/CRV:2.3,3.3,4.2,5.2,8.1,9.1/rA:13O1O1N2NN2NC3C3CHHHH/rB:;;s3;s4;s1s2;s3;s5s6s7;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000278151 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H4N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.0577 0 1 AuxInfo=1/0/N:9,7,8,3,5,4,6,1,2/E:(8,9)/CRV:2.3,3.3,4.2,5.2,8.1,9.1/rA:13O1O1N2NN2NC3C3CHHHH/rB:;;s3;s4;s1s2;s3;s5s6s7;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16656.inp" -scrdir="/scratch/" chk=000278151-Freq.chk nprocshared=4 mem=3GB #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 000278151 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 14 14 14 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 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 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| 0.003661 0.001043 0.006178 0.002842 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.686875e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 437.8372340318 98 232 98 33 33 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0577 AuxInfo=1/0/N:9,7,8,3,5,4,6,1,2/E:(8,9)/CRV:2.3,3.3,4.2,5.2,8.1,9.1/rA:13O1O1N2NN2NC3C3CHHHH/rB:;;s3;s4;s1s2;s3;s5s6s7;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;; 0.000000 2.292058 0.000000 4.222505 4.602015 0.000000 4.427618 4.080571 1.383115 0.000000 3.593780 2.781048 2.341319 1.358524 0.000000 1.298869 1.286955 3.678162 3.509450 2.454695 0.000000 2.905609 3.723720 1.373349 2.155928 2.316666 2.595635 0.000000 2.336514 2.365992 2.260367 2.107515 1.369970 1.454840 1.433828 0.000000 2.986403 4.586606 2.505625 3.599634 3.778916 3.311393 1.495426 2.666700 0.000000 4.087029 5.612897 2.590485 3.909350 4.420555 4.356958 2.134959 3.517475 1.101120 0.000000 2.796274 4.600332 3.237178 4.208373 4.214009 3.346403 2.150669 3.014235 1.103418 1.801068 0.000000 2.795131 4.600310 3.236472 4.208017 4.214281 3.348070 2.150672 3.015023 1.103433 1.801007 1.766914 0.000000 5.422475 4.857513 2.101842 1.018929 2.079506 4.440100 3.131733 3.088726 4.522711 4.690955 5.149547 5.148997 0.000000 C3H4N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0577 AuxInfo=1/0/N:9,7,8,3,5,4,6,1,2/E:(8,9)/CRV:2.3,3.3,4.2,5.2,8.1,9.1/rA:13O1O1N2NN2NC3C3CHHHH/rB:;;s3;s4;s1s2;s3;s5s6s7;s7;s9;s9;s9;s4;/rC:;;;;;;;;;;;;; 2.6752317 1.5810203 0.9999244 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= 1953 NPrTT= 10354 LenC2= 1885 LenP2D= 7153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.48D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 98 98 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -485.184887378426 -484.660083662035 0.524803716392 -485.017640640536 -0.357556978502 -485.388007926302 -0.370367285766 -485.231883836589 0.156124089713 -485.385137622998 -0.153253786409 -485.461739364106 -0.076601741108 -485.462076477642 -0.000337113536 -485.463665593069 -0.001589115427 -485.463722879763 -0.000057286693 -485.463729360970 -0.000006481207 -485.463718623533 0.000010737437 -485.463718570426 0.000000053108 -485.463718674764 -0.000000104339 -485.463718659709 0.000000015055 -485.463718719264 -0.000000059554 -485.463718721064 -0.000000001800 -485.463718721580 -0.000000000516 -485.463718721593 -0.000000000013 -485.463718721595 -0.000000000003 -485.463718722 20 4.835446123722e+02 -2.011790319866e+03 6.049447547403e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736806. IVT= 48724 IEndB= 48724 NGot= 402653184 MDV= 390835935 LenX= 390835935 LenY= 390825890 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= 4851 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12723840. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.11D-15 2.38D-09 XBig12= 2.70D+02 1.11D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.11D-15 2.38D-09 XBig12= 4.51D+02 6.57D+00. 39 vectors produced by pass 2 Test12= 5.11D-15 2.38D-09 XBig12= 1.10D+00 1.59D-01. 39 vectors produced by pass 3 Test12= 5.11D-15 2.38D-09 XBig12= 1.70D-03 6.09D-03. 32 vectors produced by pass 4 Test12= 5.11D-15 2.38D-09 XBig12= 3.36D-07 7.32D-05. 9 vectors produced by pass 5 Test12= 5.11D-15 2.38D-09 XBig12= 2.19D-11 8.73D-07. 2 vectors produced by pass 6 Test12= 5.11D-15 2.38D-09 XBig12= 6.83D-15 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 199 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.818 0.396 82.038 -0.012 -0.002 32.153 182.674 -6.930 224.439 -0.038 -0.049 48.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT216.300S 2018-03-25T18:28:31.000+02:00 -18.81350 -18.81201 -14.22958 -14.14425 -14.09373 -14.08048 -10.01316 -9.99228 -9.92181 -1.12370 -1.06369 -0.96703 -0.87299 -0.81973 -0.71848 -0.69336 -0.58633 -0.56581 -0.53156 -0.49304 -0.49249 -0.45127 -0.44893 -0.41157 -0.39247 -0.37887 -0.32137 -0.30002 -0.28752 -0.28132 -0.27852 -0.26639 -0.24810 -0.15051 -0.08951 -0.01613 0.01439 0.06175 0.08095 0.10457 0.11657 0.12155 0.13894 0.15745 0.16712 0.18728 0.21060 0.22755 0.23032 0.24810 0.27276 0.28762 0.31224 0.34901 0.36689 0.40115 0.40405 0.42069 0.42232 0.46774 0.48564 0.50865 0.51574 0.52699 0.53552 0.55944 0.57860 0.58139 0.62680 0.64036 0.66599 0.72291 0.72911 0.77953 0.79381 0.84723 0.88523 0.89336 0.99304 1.01312 1.05785 1.08347 1.12264 1.23074 1.31004 1.36629 1.40509 1.55061 1.71815 22.29790 22.57336 22.62207 31.25838 31.31960 31.43839 31.46613 41.43523 41.53255 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N N C C C H H H H -0.204249 -0.168110 -0.045006 -0.338128 0.040463 0.065878 0.207752 0.023580 -0.715979 0.244309 0.256389 0.256510 0.376592 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N N N C C C -0.204249 -0.168110 -0.045006 0.038464 0.040463 0.065878 0.207752 0.023580 0.041229 0.00000 -1.73642353e+00 7.03057449e-02 2.32792249e-03 8.48179724e+01 3.96211998e-01 8.20382779e+01 -1.15293227e-02 -2.05012513e-03 3.21531540e+01 -20.2594 0.0005 0.0008 0.0008 6.5531 20.0973 57.9940 147.4186 195.5608 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 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 57.2726 147.3805 195.5566 204.1019 277.0792 322.6745 422.6576 515.0152 615.0250 641.9053 675.1505 705.5183 738.6158 759.1462 926.5920 978.2407 1047.9401 1073.4841 1125.9953 1154.4771 1246.5063 1289.2428 1359.9058 1364.1555 1406.9140 1432.1806 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