Gaussian 09 GINC-KIMIK2125 CBGUSER 000066131 EM64L-G09RevD.01 31-May-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 122.0617 0 1 AuxInfo=1/0/N:8,7,9,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,7.2,8.1/rA:14OO1NN2NC3C3C3C3HHHHH/rB:;;;;s3s4s5;s2s3;s7;s1s4s8;s3;s8;s5;s5;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11892.inp" -scrdir="/scratch/" chk=000066131.chk nprocshared=8 mem=31GB #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 000066131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 3 4 4 5 5 5 7 8 8 9 14 7 6 7 10 6 9 6 12 13 8 9 11 1.3883 0.9727 1.2261 1.3889 1.3805 1.0157 1.3047 1.3747 1.37 1.0141 1.0141 1.4776 1.3399 1.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 7 6 6 6 12 3 3 4 2 2 3 7 7 9 1 1 4 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 14 7 10 10 9 12 13 13 4 5 5 3 8 8 9 11 11 4 8 8 108.4947 123.498 118.3291 118.1729 117.666 121.1838 121.4344 117.3817 121.7982 115.7193 122.4825 125.0833 121.3621 113.5546 118.7387 118.225 123.0363 115.8961 119.3594 124.7446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 14 14 7 7 10 10 6 6 10 10 9 9 6 6 12 12 13 13 2 2 3 3 7 7 11 11 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 6 6 6 6 7 7 7 7 6 6 9 9 6 6 6 6 8 8 8 8 9 9 9 9 4 8 4 5 4 5 2 8 2 8 3 5 1 8 3 4 3 4 9 11 9 11 1 4 1 4 179.9949 0.0002 0.0462 179.9979 -179.9927 -0.041 179.9721 -0.0789 0.0109 179.96 0.0191 -179.9294 179.9607 -0.045 -179.9457 0.0057 -0.0175 179.9339 -179.9967 0.0008 0.0522 -179.9504 -179.9986 0.0072 0.0041 -179.9901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 100 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 14 14 14 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= 2080 NPrTT= 10935 LenC2= 2009 LenP2D= 7585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.38D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01403 0.01656 0.01846 0.01889 0.02019 0.02088 0.02089 0.02143 0.02199 0.02506 0.02582 0.11453 0.15567 0.16002 0.16016 0.16157 0.18784 0.22858 0.23950 0.24803 0.25143 0.26204 0.33667 0.35655 0.37684 0.44985 0.45249 0.45276 0.45489 0.47828 0.49146 0.51045 0.52516 0.61359 0.62696 0.84669 RFO step: Lambda=-6.36610677D-06. 1 2 3 0.00093752 0.00000134 0.00000000 0.00000121 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 D23 D24 D25 D26 2.62929 1.87274 2.39754 2.61483 2.74290 1.93589 2.53266 2.59717 2.60021 1.92341 1.91935 2.72865 2.64399 2.06500 1.92730 2.14881 2.13592 1.99845 2.03497 2.03479 2.15216 2.09624 2.14268 2.07727 2.06323 2.06906 2.24312 1.97101 2.08898 2.04677 2.14744 1.96060 2.14267 2.17991 -3.14152 0.00001 0.00003 -3.14138 3.14156 0.00015 -3.14114 -0.00023 0.00050 3.14142 0.00012 3.14153 3.14149 -0.00005 3.14144 0.00002 -0.00021 3.14156 3.14112 -0.00054 0.00029 -3.14137 3.14149 -0.00017 -0.00004 3.14149 0.00040 -0.00027 -0.00177 -0.00014 0.00033 0.00006 0.00016 -0.00055 -0.00006 -0.00005 0.00005 0.00035 0.00021 -0.00002 -0.00002 0.00021 -0.00014 -0.00007 -0.00003 0.00023 -0.00006 -0.00016 -0.00001 0.00002 -0.00001 0.00025 0.00013 -0.00038 0.00004 0.00006 -0.00010 0.00004 -0.00022 0.00018 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00014 -0.00060 -0.00093 -0.00215 0.00185 -0.00004 0.00126 -0.00116 -0.00012 -0.00010 0.00005 -0.00017 0.00012 -0.00014 -0.00005 0.00068 0.00076 -0.00144 -0.00025 0.00011 -0.00011 0.00000 -0.00021 0.00107 -0.00086 -0.00036 0.00112 -0.00077 -0.00010 0.00147 -0.00137 0.00107 -0.00173 0.00065 0.00003 0.00002 0.00000 0.00012 -0.00003 0.00009 0.00019 -0.00014 0.00022 -0.00011 0.00010 -0.00001 -0.00008 -0.00007 -0.00008 0.00002 -0.00003 0.00008 -0.00020 -0.00023 0.00016 0.00013 -0.00006 -0.00007 -0.00002 -0.00004 0.00096 -0.00015 -0.00164 0.00082 -0.00007 0.00017 -0.00045 -0.00057 -0.00011 -0.00004 0.00008 0.00086 0.00027 0.00004 -0.00015 0.00068 -0.00116 0.00048 -0.00030 0.00133 -0.00031 -0.00102 -0.00004 -0.00036 0.00040 0.00107 -0.00003 -0.00104 0.00023 -0.00035 0.00012 -0.00037 -0.00010 0.00047 -0.00021 -0.00004 -0.00031 -0.00073 -0.00007 -0.00049 -0.00156 0.00113 -0.00178 0.00091 -0.00046 -0.00004 0.00051 0.00033 0.00035 -0.00005 0.00020 -0.00020 0.00181 0.00204 -0.00121 -0.00098 0.00037 0.00056 0.00012 0.00032 0.00082 -0.00075 -0.00257 -0.00133 0.00178 0.00013 0.00081 -0.00173 -0.00023 -0.00013 0.00012 0.00069 0.00040 -0.00010 -0.00020 0.00136 -0.00040 -0.00095 -0.00054 0.00144 -0.00042 -0.00102 -0.00026 0.00072 -0.00046 0.00071 0.00109 -0.00180 0.00013 0.00112 -0.00125 0.00070 -0.00182 0.00112 -0.00018 -0.00002 -0.00031 -0.00061 -0.00010 -0.00041 -0.00137 0.00099 -0.00156 0.00080 -0.00036 -0.00005 0.00043 0.00026 0.00026 -0.00003 0.00017 -0.00012 0.00161 0.00180 -0.00104 -0.00085 0.00031 0.00049 0.00010 0.00028 2.63011 1.87199 2.39497 2.61350 2.74468 1.93602 2.53347 2.59544 2.59997 1.92327 1.91947 2.72935 2.64439 2.06490 1.92710 2.15017 2.13552 1.99750 2.03443 2.03624 2.15174 2.09521 2.14242 2.07799 2.06277 2.06976 2.24421 1.96921 2.08911 2.04788 2.14619 1.96131 2.14084 2.18103 3.14148 -0.00001 -0.00028 3.14119 3.14146 -0.00025 3.14067 0.00076 -0.00106 -3.14097 -0.00024 3.14148 -3.14127 0.00022 -3.14148 0.00000 -0.00004 3.14144 -3.14046 0.00126 -0.00076 3.14096 -3.14139 0.00032 0.00007 -3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001774 0.000274 0.003891 0.000938 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.143578e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 3 4 4 5 5 5 7 8 8 9 14 7 6 7 10 6 9 6 12 13 8 9 11 1.3914 0.991 1.2687 1.3837 1.4515 1.0244 1.3402 1.3744 1.376 1.0178 1.0157 1.4439 1.3991 1.0927 -DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0018|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 9 6 6 7 6 6 6 12 3 3 4 2 2 3 7 7 9 1 1 4 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 14 7 10 10 9 12 13 13 4 5 5 3 8 8 9 11 11 4 8 8 110.4262 123.1179 122.3794 114.5027 116.5953 116.585 123.3095 120.1055 122.7664 119.019 118.2146 118.5482 128.5211 112.9307 119.6898 117.2711 123.0392 112.3343 122.7658 124.8999 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002 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 14 14 7 7 10 10 6 6 10 10 9 9 6 6 12 12 13 13 2 2 3 3 7 7 11 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 9 9 6 6 6 6 7 7 7 7 6 6 9 9 6 6 6 6 8 8 8 8 9 9 9 4 8 4 5 4 5 2 8 2 8 3 5 1 8 3 4 3 4 9 11 9 11 1 4 1 180.004 0.0008 0.0017 180.0121 179.9983 0.0087 180.0258 -0.0131 0.0289 -180.01 0.0067 179.9964 -180.0059 -0.0027 -180.0086 0.0013 -0.0119 179.998 -180.0272 -0.0311 0.0164 180.0125 -180.0061 -0.0097 -0.002 -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 0 122.0617 AuxInfo=1/0/N:8,7,9,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,7.2,8.1/rA:14OO1NN2NC3C3C3C3HHHHH/rB:;;;;s3s4s5;s2s3;s7;s1s4s8;s3;s8;s5;s5;s1;/rC:;;;;;;;;;;;;;; 0.000000 4.712844 0.000000 4.062498 2.314058 0.000000 2.341838 4.064635 2.353925 0.000000 4.686765 4.649986 2.336137 2.344987 0.000000 3.531690 3.578404 1.388916 1.304679 1.370012 0.000000 3.706292 1.226071 1.380534 2.838634 3.637005 2.439564 0.000000 2.355167 2.360575 2.391564 2.405071 4.112730 2.744601 1.477611 0.000000 1.388342 3.543096 2.675071 1.374657 3.578746 2.292893 2.425373 1.339872 0.000000 5.076594 2.567037 1.015656 3.249106 2.488785 2.073515 2.064325 3.326693 3.689925 0.000000 2.628545 2.629684 3.374687 3.393779 5.196007 3.827895 2.207044 1.083333 2.133431 4.234300 0.000000 4.855044 5.579914 3.275500 2.606203 1.014104 2.084249 4.501095 4.750113 3.967312 3.502260 5.821121 0.000000 5.581561 4.733394 2.531238 3.259176 1.014105 2.086739 3.911638 4.688769 4.379481 2.256130 5.754220 1.732853 0.000000 0.972744 4.657057 4.491870 3.152671 5.468546 4.219845 3.838210 2.366577 1.931457 5.499100 2.209547 5.732914 6.304159 0.000000 1.9756667 1.8779434 0.9627831 -10.04425 -10.00781 -10.00483 -9.89827 -0.99708 -0.97882 -0.94278 -0.85659 -0.84803 -0.71497 -0.63322 -0.61803 -0.55048 -0.53247 -0.49869 -0.47821 -0.46735 -0.43521 -0.39533 -0.36111 -0.35711 -0.35344 -0.32334 -0.25598 -0.25067 -0.23786 -0.20739 -0.19829 -0.05043 -0.02292 0.01433 0.04005 0.06598 0.08491 0.08932 0.11932 0.14742 0.17691 0.18852 0.19835 0.23164 0.23631 0.26501 0.27910 0.30182 0.31269 0.31767 0.32626 0.33670 0.36933 0.39484 0.40071 0.41493 0.42751 0.43824 0.46496 0.48987 0.50644 0.52270 0.55504 0.60218 0.65428 0.66362 0.66873 0.69850 0.70997 0.75048 0.76998 0.78071 0.78480 0.80839 0.82508 0.85530 0.90517 0.93793 0.97244 0.97613 1.00736 1.05574 1.09887 1.24376 1.29228 1.37064 1.40110 1.66586 1.74455 22.28843 22.41117 22.49233 22.68186 31.40867 31.45552 31.52429 41.50425 41.57586 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 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 -18.79772 -18.72970 -14.06283 -14.04913 -14.00057 -10.04425 -10.00781 -10.00483 -9.89827 -0.99708 -0.97882 -0.94278 -0.85659 -0.84803 -0.71497 -0.63322 -0.61803 -0.55048 -0.53247 -0.49869 -0.47821 -0.46735 -0.43521 -0.39533 -0.36111 -0.35711 -0.35344 -0.32334 -0.25598 -0.25067 -0.23786 -0.20739 -0.19829 -0.05043 -0.02292 0.01433 0.04005 0.06598 0.08491 0.08932 0.11932 0.14742 0.17691 0.18852 0.19835 0.23164 0.23631 0.26501 0.27910 0.30182 0.31269 0.31767 0.32626 0.33670 0.36933 0.39484 0.40071 0.41493 0.42751 0.43824 0.46496 0.48987 0.50644 0.52270 0.55504 0.60218 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-0.00050 -0.07423 -0.02440 -0.00524 0.00088 0.13558 0.00089 0.30616 0.79318 -0.63100 -0.00450 0.28720 0.36071 0.01189 -0.78384 -0.35543 -1.47573 -0.49676 1.04372 0.69689 -0.14158 0.40276 0.12990 0.37456 -0.18111 -0.06219 0.19808 -0.31220 -0.01125 -0.04991 -0.06088 0.01851 -0.01581 0.01183 -0.03184 -0.01434 -0.00033 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 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13230 0.85942 0.95293 0.88415 1.16789 0.98958 1.30584 0.39903 0.18065 0.52155 1.13244 0.85926 0.96982 0.83785 1.07220 1.29195 1.04594 0.21848 0.43286 0.37836 1.15911 0.83111 0.83486 0.68826 0.97949 1.00534 1.17018 0.07906 0.17013 0.46880 1.15949 0.83062 0.87082 0.67918 1.13594 0.91503 0.96358 0.27036 -0.12334 0.30811 1.15901 0.83142 0.81824 0.72347 1.00112 0.94987 1.21988 0.21885 0.15659 0.54174 1.17436 0.81453 0.78241 0.14677 0.85748 0.89037 0.81078 0.19805 -0.01699 0.16072 1.17443 0.81416 0.79152 0.16652 0.90649 0.86201 0.76969 0.06648 0.12275 0.15919 1.17417 0.81425 0.73907 0.51521 0.89515 0.92228 0.87913 0.02426 0.24222 0.29790 1.17441 0.81418 0.78527 0.21864 0.89487 0.84198 0.80709 0.12760 -0.05918 0.19152 0.49391 0.18406 0.51099 0.24342 0.48477 0.16093 0.49470 0.18661 0.49299 0.14704 -0.8178 -3.8727 -0.0055 3.9581 -69.5907 -26.7505 -53.8585 -2.8804 0.0029 0.0104 -19.5242 23.3161 -3.7919 -2.8804 0.0029 0.0104 -19.2831 -16.9047 0.0131 -10.6013 -26.5492 -0.0098 1.8753 2.7313 -0.0564 -0.0033 -791.6224 -406.6119 -51.6127 4.6070 -0.0014 -9.8376 0.1089 -0.0028 -0.0128 -189.8109 -117.2228 -137.3528 0.0123 0.0251 -2.2867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:8,7,9,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,7.2,8.1/rA:14OO1NN2NC3C3C3C3HHHHH/rB:;;;;s3s4s5;s2s3;s7;s1s4s8;s3;s8;s5;s5;s1;/rC:;;;;;;;;;;;;;; 0.000000 4.882906 0.000000 4.092083 2.340210 0.000000 2.297410 4.166807 2.391277 0.000000 4.627621 4.717581 2.378056 2.330922 0.000000 3.527420 3.617435 1.383710 1.340225 1.375970 0.000000 3.754887 1.268725 1.451480 2.903452 3.733735 2.493213 0.000000 2.449616 2.444695 2.413487 2.459036 4.151266 2.775342 1.443941 0.000000 1.391359 3.666550 2.705184 1.374364 3.570990 2.309614 2.458427 1.399141 0.000000 5.116406 2.489351 1.024428 3.321408 2.621688 2.117151 2.095142 3.326419 3.729500 0.000000 2.759641 2.734889 3.409998 3.451116 5.243964 3.868012 2.173712 1.092749 2.195189 4.236542 0.000000 4.653370 5.607844 3.280065 2.479924 1.017823 2.045182 4.533458 4.701151 3.845913 3.628701 5.775299 0.000000 5.563138 4.856004 2.629897 3.272837 1.015676 2.111834 4.079326 4.780030 4.415523 2.461808 5.860175 1.761997 0.000000 0.991009 4.907899 4.587615 3.153590 5.469315 4.268395 3.939990 2.506726 1.969877 5.598139 2.395311 5.582516 6.359791 0.000000 1.9391426 1.8139198 0.9372211 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= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2080 NPrTT= 10935 LenC2= 2004 LenP2D= 7532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.63D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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 98 98 98 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -469.326011987520 -469.371812279681 -0.045800292161 -469.448550060528 -0.076737780848 -469.015441880670 0.433108179859 -469.537186789005 -0.521744908335 -469.566047582336 -0.028860793331 -469.568591109291 -0.002543526955 -469.568849223157 -0.000258113866 -469.568857811210 -0.000008588053 -469.568859979288 -0.000002168078 -469.568841322237 0.000018657051 -469.568841191911 0.000000130326 -469.568841416159 -0.000000224248 -469.568841422507 -0.000000006349 -469.568841432083 -0.000000009575 -469.568841432199 -0.000000000116 -469.568841432206 -0.000000000007 -469.568841432207 -0.000000000001 -469.568841432 18 4.681158291423e+02 -1.974608862324e+03 5.993646977474e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13728195. IVT= 49978 IEndB= 49978 NGot= 4160749568 MDV= 4147945816 LenX= 4147945816 LenY= 4147935375 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.21760803e-01 -1.52363683e+00 -2.17593933e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 7 7 6 6 6 6 1 1 1 1 1 -0.020605194 -0.017508957 0.000008280 0.064123209 -0.002726416 0.000025190 -0.004843322 -0.032924900 0.000051588 -0.029202740 0.011551365 0.000000263 -0.001794773 -0.010143011 0.000014005 0.010600682 -0.005794788 -0.000102220 -0.045792941 0.051207872 -0.000088250 0.045769525 -0.011909595 0.000028777 -0.035659107 -0.002653225 0.000042781 0.009328995 -0.002068155 0.000001782 0.006155408 0.004254073 -0.000000380 -0.003790552 0.005092968 0.000012222 0.001638690 -0.001658937 0.000012369 0.004072120 0.015281706 -0.000006408 0.064123209 0.019440916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -469.582949142213 -469.582977988189 -0.000028845976 -469.582963084245 0.000014903945 -469.582982216137 -0.000019131892 -469.582982841379 -0.000000625242 -469.582982871348 -0.000000029969 -469.582982875905 -0.000000004558 -469.582982876609 -0.000000000704 -469.582982876649 -0.000000000040 -469.582982876657 -0.000000000008 -469.582982877 10 4.675701916946e+02 -1.962261626682e+03 5.935845638136e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727515. IVT= 49978 IEndB= 49978 NGot= 4160749568 MDV= 4147945816 LenX= 4147945816 LenY= 4147935375 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 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 -18.808171 -18.730995 -14.061716 -14.048992 -14.003904 -10.045999 -10.015786 -10.009774 -9.908628 -0.996312 -0.960220 -0.926261 -0.849150 -0.835978 -0.710144 -0.632865 -0.602937 -0.547842 -0.527040 -0.500027 -0.476133 -0.460628 -0.425646 -0.388267 -0.358827 -0.356088 -0.344227 -0.328277 -0.252438 -0.250397 -0.242158 -0.208505 -0.197377 -0.059988 -0.030129 0.018603 0.030919 0.064970 0.077772 0.083270 0.113451 0.147554 0.152539 0.168977 0.189723 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13235 0.85937 0.95555 0.89086 1.15082 0.99736 1.29972 0.39462 0.19325 0.51694 1.13252 0.85919 0.97296 0.85691 1.02499 1.29692 1.05408 0.22580 0.45503 0.39464 1.15919 0.83109 0.83290 0.71778 0.96919 0.99216 1.15565 0.07914 0.20114 0.46984 1.15960 0.83050 0.87801 0.70789 1.10801 0.90868 0.96231 0.27460 -0.08963 0.31933 1.15904 0.83141 0.81943 0.72624 0.99881 0.95019 1.21354 0.22239 0.15703 0.53715 1.17441 0.81454 0.78487 0.15931 0.85861 0.88195 0.79530 0.18097 -0.01399 0.16476 1.17457 0.81413 0.79345 0.20194 0.89078 0.82868 0.76331 0.04936 0.11175 0.17148 1.17419 0.81432 0.73630 0.51054 0.87161 0.92331 0.88453 0.01428 0.21854 0.31239 1.17448 0.81419 0.78677 0.26282 0.87621 0.84076 0.78848 0.11971 -0.05389 0.19654 0.48706 0.18564 0.50628 0.25171 0.48269 0.16044 0.49153 0.18502 0.48231 0.15454 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N C C C C H H H H H -0.390834 -0.273038 -0.408082 -0.059301 -0.615229 0.199255 0.200530 -0.460011 0.193928 0.327299 0.242011 0.356874 0.323445 0.363152 0.00000 -5.67492223e-01 -1.32786806e+00 -5.14718411e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4424 -3.3751 -0.0001 3.6704 -69.8325 -26.1968 -54.3220 -3.8691 0.0004 0.0039 -19.7154 23.9203 -4.2049 -3.8691 0.0004 0.0039 -27.8570 -12.8711 0.0545 -14.2976 -23.2084 0.0228 0.6328 3.1075 0.0029 -0.0002 -847.1894 -397.2733 -52.5367 -4.2378 -0.0091 -24.1623 0.0016 -0.0185 -0.0437 -186.5146 -125.2169 -136.3922 0.0001 0.0000 -3.1597 0 -469.5829829 8.12E-9 5.489E-4 -14.6579048,17.7841737,-3.1262689,-2.8765911,0.0003141,0.002936 C01 [X(C4H5N3O2)] -0.5674922 -1.3278681 -0.0000515 @ -0.000160886 0.000586465 -0.000003396 -0.001767666 -0.000170607 0.000038481 -0.000607009 0.000000271 0.000018361 0.000000515 0.000643657 -0.000004030 -0.000169271 0.000356355 -0.000005619 0.000386596 -0.000306359 0.000025589 0.002567710 0.000241795 -0.000095831 -0.000126215 0.000265257 0.000030117 -0.000048760 -0.001030254 -0.000001746 0.000016766 -0.000068712 -0.000002272 -0.000084153 0.000007736 0.000000739 0.000084239 -0.000194127 -0.000002495 -0.000002083 -0.000075060 0.000000350 -0.000089784 -0.000256416 0.000001753 122.0617 AuxInfo=1/0/N:8,7,9,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,7.2,8.1/rA:14OO1NN2NC3C3C3C3HHHHH/rB:;;;;s3s4s5;s2s3;s7;s1s4s8;s3;s8;s5;s5;s1;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000066131 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H5N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.0617 0 1 AuxInfo=1/0/N:8,7,9,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,7.2,8.1/rA:14OO1NN2NC3C3C3C3HHHHH/rB:;;;;s3s4s5;s2s3;s7;s1s4s8;s3;s8;s5;s5;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14550.inp" -scrdir="/scratch/" chk=000066131-Freq.chk nprocshared=8 mem=31GB #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 000066131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 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 (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| 0.002610 0.000555 0.003855 0.001309 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.750262e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 431.5238532539 100 236 100 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:8,7,9,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,7.2,8.1/rA:14OO1NN2NC3C3C3C3HHHHH/rB:;;;;s3s4s5;s2s3;s7;s1s4s8;s3;s8;s5;s5;s1;/rC:;;;;;;;;;;;;;; 0.000000 4.882906 0.000000 4.092084 2.340211 0.000000 2.297410 4.166807 2.391277 0.000000 4.627622 4.717581 2.378055 2.330922 0.000000 3.527420 3.617435 1.383710 1.340225 1.375970 0.000000 3.754887 1.268726 1.451481 2.903452 3.733735 2.493213 0.000000 2.449616 2.444695 2.413488 2.459036 4.151267 2.775342 1.443941 0.000000 1.391360 3.666550 2.705184 1.374364 3.570990 2.309614 2.458426 1.399141 0.000000 5.116407 2.489351 1.024429 3.321408 2.621688 2.117152 2.095142 3.326419 3.729500 0.000000 2.759642 2.734889 3.409999 3.451116 5.243964 3.868012 2.173712 1.092749 2.195189 4.236543 0.000000 4.653371 5.607845 3.280065 2.479924 1.017823 2.045182 4.533459 4.701151 3.845913 3.628702 5.775299 0.000000 5.563138 4.856004 2.629896 3.272837 1.015676 2.111834 4.079326 4.780030 4.415523 2.461808 5.860175 1.761997 0.000000 0.991009 4.907899 4.587615 3.153591 5.469316 4.268395 3.939990 2.506726 1.969878 5.598139 2.395311 5.582517 6.359791 0.000000 C4H5N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:8,7,9,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,7.2,8.1/rA:14OO1NN2NC3C3C3C3HHHHH/rB:;;;;s3s4s5;s2s3;s7;s1s4s8;s3;s8;s5;s5;s1;/rC:;;;;;;;;;;;;;; 1.9391421 1.8139198 0.9372209 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= 2080 NPrTT= 10935 LenC2= 2004 LenP2D= 7532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.63D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -469.344640668822 -469.282198622598 0.062442046224 -469.169381881333 0.112816741264 -469.257483449034 -0.088101567701 -469.565153168379 -0.307669719345 -469.573755016249 -0.008601847870 -469.582468924038 -0.008713907789 -469.582896784785 -0.000427860747 -469.582940634819 -0.000043850034 -469.582944953665 -0.000004318846 -469.582958590344 -0.000013636678 -469.582956787333 0.000001803010 -469.582958852193 -0.000002064860 -469.582958875285 -0.000000023091 -469.582958891868 -0.000000016584 -469.582958893123 -0.000000001255 -469.582958893246 -0.000000000123 -469.582958893251 -0.000000000004 -469.582958893248 0.000000000003 -469.582958893 19 4.675703237451e+02 -1.962261885346e+03 5.935847494539e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727679. IVT= 50142 IEndB= 50142 NGot= 4160749568 MDV= 4147945652 LenX= 4147945652 LenY= 4147935211 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= 5050 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 4160749324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13718624. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.91D-15 2.22D-09 XBig12= 2.64D+02 1.16D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.91D-15 2.22D-09 XBig12= 7.64D+01 1.72D+00. 42 vectors produced by pass 2 Test12= 4.91D-15 2.22D-09 XBig12= 4.02D-01 8.73D-02. 42 vectors produced by pass 3 Test12= 4.91D-15 2.22D-09 XBig12= 4.18D-04 3.46D-03. 38 vectors produced by pass 4 Test12= 4.91D-15 2.22D-09 XBig12= 1.69D-07 6.76D-05. 8 vectors produced by pass 5 Test12= 4.91D-15 2.22D-09 XBig12= 1.77D-11 7.16D-07. 1 vectors produced by pass 6 Test12= 4.91D-15 2.22D-09 XBig12= 1.54D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 215 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.094 2.771 93.464 -0.005 -0.004 30.234 175.558 -11.342 221.281 -0.011 -0.005 42.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT194.200S 2017-05-31T01:09:14.000+02:00 -18.80817 -18.73099 -14.06171 -14.04899 -14.00389 -10.04599 -10.01577 -10.00977 -9.90862 -0.99631 -0.96022 -0.92626 -0.84915 -0.83597 -0.71014 -0.63286 -0.60293 -0.54784 -0.52704 -0.50002 -0.47613 -0.46062 -0.42564 -0.38826 -0.35883 -0.35608 -0.34423 -0.32828 -0.25243 -0.25039 -0.24215 -0.20850 -0.19738 -0.05999 -0.03012 0.01861 0.03092 0.06497 0.07778 0.08327 0.11346 0.14756 0.15257 0.16899 0.18974 0.23457 0.23596 0.24697 0.27932 0.30224 0.31769 0.31820 0.33282 0.33627 0.34076 0.38665 0.39259 0.39524 0.42669 0.43634 0.46038 0.49034 0.49791 0.52237 0.54377 0.54837 0.64599 0.65773 0.65776 0.69222 0.70044 0.74936 0.75602 0.77312 0.77732 0.79293 0.82395 0.86612 0.90030 0.90830 0.97224 0.98708 0.99870 1.05016 1.12193 1.25615 1.29396 1.36954 1.40322 1.66009 1.74990 22.27871 22.40020 22.48496 22.66049 31.40711 31.45671 31.52049 41.49112 41.57464 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N C C C C H H H H H -0.390837 -0.273038 -0.408139 -0.059427 -0.615252 0.199488 0.200461 -0.460085 0.194049 0.327284 0.242013 0.356884 0.323452 0.363147 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 C C C C -0.027690 -0.273038 -0.080854 -0.059427 0.065084 0.199488 0.200461 -0.218072 0.194049 0.00000 -1.04064580e+00 -1.00117202e+00 5.07022910e-05 9.30935722e+01 2.77103449e+00 9.34639847e+01 -5.24720504e-03 -4.34553930e-03 3.02335907e+01 -9.4210 -7.4953 0.0006 0.0007 0.0010 6.1876 162.2553 177.6436 207.5152 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 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 162.2548 177.6298 207.5152 314.5410 321.2735 346.8624 441.0499 496.8454 519.7981 533.3499 556.3122 615.1735 626.5105 653.3283 703.7235 730.5404 791.1747 918.2268 925.1266 1008.6839 1077.1362 1183.4679 1204.1419 1217.6648 1304.5422 1434.0383 1486.4041 1533.6307 1581.9619 1628.7267 1660.7476 3179.3277 3513.6164 3555.6594 3571.2347 3708.0892 4.0303 7.7212 5.7257 3.4601 1.1189 7.0395 1.1212 7.0253 8.1672 1.1443 4.0689 8.1719 1.7021 3.7658 2.1555 3.6325 2.3651 4.1650 3.6996 2.7403 1.9489 1.4680 6.3747 1.7991 1.5966 3.5539 4.9297 7.1375 2.1534 1.9058 5.8135 1.0931 1.0778 1.0457 1.0655 1.1053 0.0625 0.1435 0.1453 0.2017 0.0680 0.4990 0.1285 1.0218 1.3001 0.1918 0.7419 1.8221 0.3936 0.9470 0.6289 1.1422 0.8723 2.0690 1.8655 1.6427 1.3322 1.2114 5.4459 1.5717 1.6009 4.3061 6.4171 9.8909 3.1752 2.9786 9.4471 6.5101 7.8395 7.7890 8.0067 8.9543 0.0790 1.8291 25.6097 6.1390 90.0196 16.7138 102.2918 2.0356 2.1197 258.0852 2.7449 1.8201 98.8831 7.6474 13.2890 7.1251 102.7909 7.5390 6.3565 54.8201 120.5101 32.0446 22.2651 201.4183 40.3080 79.0017 60.3183 161.7791 238.0689 711.8085 521.0704 1.4725 27.8377 113.6073 45.1516 49.0829 8 8 7 7 7 6 6 6 6 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 -0.10 0.00 0.00 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