Gaussian 09 GINC-KIMIK2035 CBGUSER 000237016 EM64L-G09RevD.01 10-Jan-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 148.07580000000002 0 1 AuxInfo=1/0/N:11,10,6,7,8,9,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:19OOO1NN2C3C3C3C3CCHHHHHHHH/rB:;;;;;s4s5;s3s4s6;s1s5s6;s2s7;s6;s4;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29956.inp" -scrdir="/scratch/" chk=000237016.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 4 4 5 5 6 6 6 7 10 10 11 11 11 9 18 10 19 8 7 8 12 7 9 8 9 11 10 13 14 15 16 17 1.3579 1.0009 1.4255 0.9851 1.2119 1.3882 1.4636 1.0306 1.332 1.4014 1.4485 1.3827 1.4888 1.5199 1.1085 1.1136 1.1061 1.0984 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 9 10 7 7 8 7 8 8 9 4 4 5 3 3 4 1 1 5 2 2 2 7 7 13 6 6 6 15 15 16 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 18 19 8 12 12 9 9 11 11 5 10 10 4 6 6 5 6 6 7 13 14 13 14 14 15 16 17 16 17 17 111.3522 110.5084 121.7028 119.8513 118.4453 116.8911 119.4701 117.3191 123.2107 123.3011 118.5153 118.18 115.5339 130.3697 114.0963 110.3231 125.1431 124.5333 109.9256 111.5472 103.9881 111.5532 110.3511 109.2179 110.9167 111.9875 112.0082 106.2038 106.2171 109.1854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 18 18 19 19 19 8 8 12 12 7 7 12 12 9 9 7 7 9 9 11 11 8 8 11 11 8 8 8 9 9 9 4 4 4 5 5 5 1 1 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 10 10 10 7 7 7 7 8 8 8 8 7 7 9 9 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 5 6 7 13 14 5 10 5 10 3 6 3 6 4 10 1 6 3 4 3 4 1 5 1 5 15 16 17 15 16 17 2 13 14 2 13 14 -179.979 -0.2031 -80.9401 43.3411 160.9266 0.0511 -179.2525 179.7431 0.4394 -179.4692 0.4558 0.8347 -179.2403 -0.6568 178.6491 -179.4404 0.782 179.5722 -0.3389 -0.5404 179.5485 179.986 -0.2691 0.1056 179.8505 0.324 -118.1328 118.8111 -179.7932 61.75 -61.3061 -23.2943 -147.5721 90.8283 157.3659 33.0881 -88.5115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3225 LenP2D= 11528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.76D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00796 0.00914 0.01249 0.01418 0.01479 0.01639 0.01931 0.02109 0.02242 0.02509 0.02748 0.06149 0.07037 0.07551 0.07640 0.11813 0.14697 0.14997 0.15839 0.16015 0.16016 0.16058 0.17041 0.21504 0.23325 0.23789 0.24999 0.25038 0.25357 0.25923 0.26561 0.30470 0.32120 0.32315 0.32973 0.33085 0.33825 0.33869 0.34823 0.37335 0.41951 0.42850 0.45294 0.46707 0.47801 0.49882 0.51593 0.52153 0.57792 0.86439 RFO step: Lambda=-6.27156425D-07. 1 2 3 0.00175280 0.00000315 0.00000000 0.00000292 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2.62918 1.87405 2.77655 1.87142 2.39749 2.59760 2.71558 1.94382 2.51145 2.61941 2.75909 2.64512 2.85570 2.87555 2.08795 2.08523 2.08311 2.09465 2.09478 1.92677 1.91619 2.15617 2.06182 2.06511 2.02658 2.06940 2.06489 2.14889 2.15321 2.04146 2.08781 2.09615 2.21140 1.97563 1.96163 2.13629 2.18524 1.94886 1.97878 1.83419 1.89979 1.90973 1.88999 1.89483 1.96178 1.96222 1.87443 1.87500 1.89164 -3.14078 -0.00609 -1.44438 0.70926 2.77006 -0.00392 -3.10489 -3.13182 0.05040 -3.13106 0.01339 -0.00319 3.14126 -0.01067 3.08926 -3.13306 0.01567 3.13624 -0.00842 -0.00240 3.13612 -3.13953 -0.00575 -0.00104 3.13274 0.00415 -2.06685 2.07612 -3.13435 1.07784 -1.06237 -0.36994 -2.56770 1.65319 2.81069 0.61292 -1.44938 0.00004 -0.00009 -0.00001 0.00006 0.00001 -0.00025 0.00004 0.00004 0.00005 -0.00004 -0.00001 0.00010 0.00014 0.00016 0.00003 -0.00001 0.00000 0.00005 0.00005 0.00002 0.00001 0.00006 -0.00003 -0.00003 -0.00008 0.00005 0.00004 -0.00010 0.00009 -0.00004 -0.00005 0.00004 0.00005 -0.00010 0.00013 -0.00010 -0.00003 0.00000 0.00003 0.00004 -0.00005 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00002 0.00003 0.00007 -0.00005 0.00007 -0.00006 0.00002 0.00000 -0.00003 -0.00001 -0.00007 0.00006 -0.00008 0.00006 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00005 -0.00008 0.00008 -0.00008 -0.00008 -0.00005 0.00021 0.00011 -0.00004 -0.00001 0.00006 -0.00006 -0.00005 -0.00015 -0.00017 -0.00005 0.00003 -0.00001 -0.00008 -0.00006 -0.00005 -0.00005 -0.00003 0.00003 0.00000 0.00012 -0.00009 -0.00010 0.00018 -0.00016 0.00007 0.00004 -0.00002 -0.00009 0.00011 -0.00026 0.00021 0.00005 -0.00009 0.00004 -0.00030 0.00011 0.00013 0.00011 0.00012 -0.00004 0.00004 -0.00010 -0.00011 0.00008 0.00006 0.00004 0.00033 0.00044 0.00040 -0.00057 0.00096 -0.00116 0.00037 0.00128 -0.00037 0.00187 0.00022 0.00101 -0.00056 -0.00056 -0.00054 -0.00100 0.00079 -0.00113 0.00066 -0.00035 -0.00038 -0.00022 -0.00025 0.00003 0.00009 -0.00001 -0.00011 -0.00004 -0.00014 -0.00101 -0.00108 -0.00135 0.00047 0.00040 0.00013 0.00005 -0.00015 0.00026 0.00000 -0.00004 -0.00022 -0.00018 0.00003 -0.00021 0.00011 0.00038 -0.00011 0.00023 0.00028 0.00006 -0.00005 0.00002 0.00015 0.00015 0.00018 0.00024 0.00000 -0.00031 0.00031 -0.00016 0.00024 0.00001 -0.00025 0.00036 -0.00032 0.00001 0.00030 -0.00003 -0.00026 0.00033 -0.00016 -0.00017 -0.00006 0.00001 0.00087 -0.00025 -0.00020 -0.00036 -0.00015 0.00012 0.00011 0.00005 0.00009 -0.00022 0.00023 -0.00019 -0.00619 -0.00656 -0.00644 0.00129 -0.00026 0.00176 0.00021 0.00111 -0.00147 0.00063 -0.00195 -0.00055 0.00104 -0.00025 0.00018 -0.00173 0.00106 -0.00176 0.00102 -0.00003 -0.00049 0.00001 -0.00046 0.00012 0.00008 0.00020 0.00008 0.00004 0.00016 0.00424 0.00445 0.00515 0.00273 0.00295 0.00364 -0.00003 -0.00007 0.00018 -0.00007 -0.00009 -0.00001 -0.00006 0.00000 -0.00022 0.00017 0.00032 -0.00017 0.00008 0.00011 0.00001 -0.00002 0.00001 0.00008 0.00008 0.00013 0.00019 -0.00003 -0.00028 0.00031 -0.00004 0.00016 -0.00009 -0.00007 0.00020 -0.00026 0.00005 0.00028 -0.00013 -0.00015 0.00007 0.00005 -0.00012 -0.00015 0.00005 0.00057 -0.00015 -0.00007 -0.00025 -0.00003 0.00008 0.00015 -0.00005 -0.00002 -0.00014 0.00029 -0.00015 -0.00585 -0.00612 -0.00604 0.00072 0.00070 0.00060 0.00058 0.00239 -0.00184 0.00250 -0.00174 0.00047 0.00048 -0.00081 -0.00036 -0.00272 0.00185 -0.00289 0.00168 -0.00039 -0.00088 -0.00021 -0.00070 0.00014 0.00018 0.00019 -0.00003 0.00000 0.00002 0.00323 0.00337 0.00380 0.00320 0.00335 0.00377 2.62915 1.87398 2.77673 1.87134 2.39740 2.59759 2.71551 1.94381 2.51123 2.61958 2.75941 2.64496 2.85578 2.87566 2.08796 2.08521 2.08313 2.09473 2.09487 1.92690 1.91638 2.15615 2.06154 2.06542 2.02653 2.06955 2.06480 2.14882 2.15341 2.04120 2.08787 2.09643 2.21127 1.97548 1.96170 2.13634 2.18512 1.94870 1.97883 1.83476 1.89965 1.90967 1.88974 1.89480 1.96186 1.96237 1.87438 1.87498 1.89150 -3.14049 -0.00624 -1.45023 0.70313 2.76402 -0.00321 -3.10419 -3.13122 0.05098 -3.12867 0.01154 -0.00069 3.13952 -0.01021 3.08975 -3.13387 0.01530 3.13352 -0.00658 -0.00529 3.13780 -3.13992 -0.00663 -0.00125 3.13203 0.00429 -2.06667 2.07631 -3.13438 1.07785 -1.06236 -0.36671 -2.56433 1.65698 2.81389 0.61627 -1.44561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000057 0.007025 0.001754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.337409e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 4 4 5 5 6 6 6 7 10 10 11 11 11 9 18 10 19 8 7 8 12 7 9 8 9 11 10 13 14 15 16 17 1.3913 0.9917 1.4693 0.9903 1.2687 1.3746 1.437 1.0286 1.329 1.3861 1.46 1.3997 1.5112 1.5217 1.1049 1.1035 1.1023 1.1084 1.1085 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 9 10 7 7 8 7 8 8 9 4 4 5 3 3 4 1 1 5 2 2 2 7 7 13 6 6 6 15 15 16 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 18 19 8 12 12 9 9 11 11 5 10 10 4 6 6 5 6 6 7 13 14 13 14 14 15 16 17 16 17 17 110.3957 109.7898 123.5397 118.1336 118.3222 116.1142 118.5677 118.3095 123.1226 123.3699 116.9668 119.6228 120.1003 126.704 113.1954 112.3933 122.4006 125.2048 111.6612 113.3759 105.0914 108.85 109.4197 108.2885 108.5659 112.4018 112.4272 107.397 107.4297 108.3828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 18 18 19 19 19 8 8 12 12 7 7 12 12 9 9 7 7 9 9 11 11 8 8 11 11 8 8 8 9 9 9 4 4 4 5 5 1 1 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 9 9 10 10 10 7 7 7 7 8 8 8 8 7 7 9 9 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 5 6 7 13 14 5 10 5 10 3 6 3 6 4 10 1 6 3 4 3 4 1 5 1 5 15 16 17 15 16 17 2 13 14 2 13 -179.9532 -0.3489 -82.7567 40.6375 158.7127 -0.2249 -177.897 -179.44 2.8878 -179.3964 0.7669 -0.1826 179.9807 -0.6115 177.0018 -179.5113 0.8976 179.6936 -0.4826 -0.1373 179.6865 -179.8819 -0.3296 -0.0597 179.4926 0.2378 -118.4215 118.9531 -179.5849 61.7558 -60.8696 -21.1958 -147.1186 94.7206 161.0405 35.1177 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13232 0.85938 0.95554 0.88287 1.04664 1.13052 1.28320 0.23303 0.34607 0.49652 1.13229 0.85956 0.94365 0.89056 1.29135 1.15255 1.01936 0.50130 0.41786 0.22532 1.13240 0.85928 0.96852 0.83269 1.28632 1.08470 1.05201 0.42200 0.22452 0.35800 1.15926 0.83099 0.83592 0.74519 0.99207 0.99725 1.10137 0.15954 0.15901 0.43041 1.15972 0.83033 0.88585 0.73460 0.93900 1.08135 0.92438 -0.04592 0.20842 0.29935 1.17419 0.81415 0.74069 0.37142 0.90200 0.88352 0.86821 -0.03139 -0.02566 0.26004 1.17447 0.81420 0.78264 0.30818 0.92743 0.83679 0.76441 -0.05295 0.13606 0.19227 1.17448 0.81393 0.79011 0.19051 0.82360 0.91279 0.78365 0.11936 0.11531 0.15689 1.17441 0.81402 0.77954 0.28719 0.87304 0.84344 0.81450 0.04164 0.10953 0.18546 1.17434 0.81419 0.74441 0.63489 0.84827 0.86070 0.90768 0.09677 0.13277 0.18323 1.17413 0.81433 0.71852 0.74362 0.87347 0.95505 0.92721 0.14085 0.29901 0.20252 0.47558 0.16755 0.50875 0.25021 0.50679 0.24164 0.50117 0.20574 0.51022 0.25619 0.51040 0.25740 0.47567 0.15058 0.48774 0.15585 0.0035 -1.6748 -0.7554 1.8373 -51.3245 -78.0630 -62.2621 6.1538 -5.2153 4.2159 12.5587 -14.1798 1.6211 6.1538 -5.2153 4.2159 -24.6367 -2.5060 -7.9100 2.5250 -38.0230 -11.4282 15.0692 2.3779 -1.9962 -4.1150 -1486.8823 -765.3985 -130.2617 -70.9303 -89.9173 2.7994 114.2600 -38.9704 85.8617 -350.3216 -230.2357 -144.8267 16.8135 -24.2427 -6.1870 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:11,10,6,7,8,9,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:19OOO1NN2C3C3C3C3CCHHHHHHHH/rB:;;;;;s4s5;s3s4s6;s1s5s6;s2s7;s6;s4;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.959618 0.000000 4.874029 4.823511 0.000000 4.083607 2.732756 2.345912 0.000000 2.307918 3.686034 4.165982 2.380213 0.000000 2.445821 5.008652 2.440403 2.418580 2.473401 0.000000 3.522019 2.474842 3.613454 1.374591 1.329001 2.778562 0.000000 3.757922 4.150844 1.268699 1.437022 2.900907 1.460045 2.477360 0.000000 1.391304 4.761923 3.658594 2.696969 1.386132 1.399739 2.304195 2.458773 0.000000 4.772195 1.469289 4.811927 2.470232 2.465958 4.298541 1.521676 3.833052 3.718883 0.000000 2.972393 6.477309 2.951644 3.814665 3.859988 1.511170 4.289564 2.551088 2.560191 5.809606 0.000000 5.108911 2.289613 2.568501 1.028623 3.283211 3.361817 2.069055 2.127359 3.724438 2.589517 4.660146 0.000000 4.804424 2.160513 5.639569 3.317521 2.623151 4.806550 2.150051 4.577592 3.979798 1.104896 6.291990 3.552304 0.000000 5.129990 2.054427 5.266973 3.017194 2.933580 4.758860 2.156310 4.321777 4.154013 1.103457 6.238205 3.084662 1.789858 0.000000 4.042228 6.702846 2.451166 3.987437 4.608661 2.135312 4.768008 2.565849 3.437636 6.250892 1.102337 4.654981 6.853447 6.685681 0.000000 3.021960 7.104733 3.705391 4.468469 4.248948 2.188379 4.817249 3.294289 2.927305 6.306442 1.108444 5.333700 6.793823 6.574249 1.781700 0.000000 3.011792 7.009907 3.709884 4.473924 4.241143 2.188744 4.816923 3.297861 2.922154 6.323245 1.108512 5.339720 6.654298 6.870203 1.782128 1.797897 0.000000 0.991703 6.719698 4.897827 4.580432 3.165320 2.499718 4.263149 3.946765 1.970000 5.616467 2.472260 5.604073 5.724932 5.978246 3.574187 2.372812 2.364995 0.000000 6.157118 0.990310 5.042456 3.082926 3.962081 5.233534 2.852223 4.404053 4.995030 2.030960 6.664653 2.678930 2.343813 2.868688 6.882312 7.402034 7.063808 6.903698 0.000000 1.7268009 0.8336077 0.5701335 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3222 LenP2D= 11511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.90D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -567.654083703817 -567.696669935947 -0.042586232131 -567.734268037341 -0.037598101394 -567.463869629907 0.270398407433 -567.906502367898 -0.442632737991 -567.917054336214 -0.010551968315 -567.920149492982 -0.003095156768 -567.920981264748 -0.000831771766 -567.920994921385 -0.000013656637 -567.921000117768 -0.000005196383 -567.921008250825 -0.000008133057 -567.921007975408 0.000000275417 -567.921008398175 -0.000000422767 -567.921008412163 -0.000000013988 -567.921008429728 -0.000000017565 -567.921008430388 -0.000000000660 -567.921008430417 -0.000000000030 -567.921008430427 -0.000000000009 -567.921008430420 0.000000000006 -567.921008430 19 5.657998992121e+02 -2.558355740177e+03 8.102175017258e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39146151e-03 -6.58930841e-01 -2.97191823e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.025318421 -0.017643954 0.002137937 0.016434368 0.022535974 -0.012989158 -0.039412996 0.069453290 -0.023260828 0.001701993 -0.023518761 0.007759904 -0.004610213 0.004667262 -0.001793988 -0.000748659 0.007255060 -0.001922142 -0.006519412 -0.002591556 -0.000617081 0.049480482 -0.049831872 0.019128022 0.032784254 0.008103047 0.001937516 -0.003174602 -0.004922798 0.013173817 -0.011408115 0.005368903 -0.002827489 -0.001753507 -0.003019799 -0.000363759 -0.006908921 -0.001204656 0.004088874 -0.003903785 -0.005477443 -0.003651361 0.003622667 -0.001185861 0.000667182 -0.004488321 -0.002621109 0.004717648 -0.003759371 -0.004932589 -0.003552674 0.007401542 -0.000955034 0.001004321 0.000581018 0.000521895 -0.003636742 0.069453290 0.017132055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -567.931502143754 -567.931523240168 -0.000021096413 -567.931521936622 0.000001303546 -567.931523674069 -0.000001737447 -567.931523692486 -0.000000018417 -567.931523708985 -0.000000016499 -567.931523709865 -0.000000000880 -567.931523710078 -0.000000000213 -567.931523710079 -0.000000000001 -567.931523710083 -0.000000000003 -567.931523710 10 5.654486377366e+02 -2.550016956187e+03 8.061909916798e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813549 -18.799420 -18.737463 -14.065816 -14.016976 -10.016613 -10.013969 -10.010261 -9.982689 -9.932042 -9.909032 -1.001813 -0.971441 -0.956397 -0.915854 -0.838801 -0.748297 -0.697387 -0.635143 -0.616311 -0.583081 -0.529154 -0.514676 -0.495260 -0.468799 -0.442194 -0.424532 -0.409794 -0.377269 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15.956074 2.503952 2.375677 2.417836 2.271106 2.203743 1.740935 1.613248 1.679801 1.772604 1.787377 1.586477 1.803942 1.532678 1.733282 1.249450 1.526365 1.205821 1.457793 1.241909 2.103277 1.625109 1.535016 2.293859 1.990045 1.778515 2.229579 2.030594 2.018213 2.394023 1.841742 1.820222 2.153254 1.578680 1.535718 2.097394 1.449613 1.933513 1.465765 1.505585 1.909992 1.486198 1.813791 1.471367 1.556370 1.566631 1.350006 1.434891 2.038233 1.307808 2.366333 1.221560 1.642951 1.442013 1.430746 1.590834 1.745961 2.253674 1.396573 2.103460 2.659583 2.351343 1.705853 1.828408 2.070848 2.924894 1.565094 1.900473 3.460051 2.109569 3.134327 2.156989 2.710531 2.495526 2.328878 2.234975 2.498290 2.487735 2.626568 2.469042 2.648722 2.682962 2.845689 3.035584 2.699941 2.944009 2.807225 2.854635 2.811233 3.031562 2.720830 2.600053 2.710157 2.550959 2.796025 2.738711 2.672113 2.760548 2.772662 2.658997 3.641034 4.073154 4.723137 5.097954 5.189411 57.407016 57.413697 57.399456 57.383079 57.400234 57.384932 80.075733 80.069903 105.852451 105.846749 105.843099 5.654486377367D+02 PT560.200S 2018-01-10T13:38:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C H H H H H H H H -0.366077 -0.433798 -0.220455 -0.411033 -0.017078 0.042836 0.116503 0.119363 0.077217 -0.397262 -0.848724 0.356869 0.241040 0.251567 0.293090 0.233597 0.232196 0.373742 0.356406 0.00000 -10.01661 -10.01397 -10.01026 -9.98269 -9.93204 -9.90903 -1.00181 -0.97144 -0.95640 -0.91585 -0.83880 -0.74830 -0.69739 -0.63514 -0.61631 -0.58308 -0.52915 -0.51468 -0.49526 -0.46880 -0.44219 -0.42453 -0.40979 -0.37727 -0.37551 -0.36382 -0.36130 -0.34942 -0.33438 -0.32197 -0.30702 -0.26996 -0.25564 -0.24138 -0.21437 -0.20660 -0.08020 -0.04593 0.00669 0.01942 0.06140 0.07800 0.08443 0.09939 0.10768 0.13038 0.13590 0.14620 0.15418 0.17472 0.17768 0.18289 0.19421 0.21434 0.21942 0.23010 0.26130 0.27910 0.28300 0.28863 0.30395 0.32594 0.32916 0.34149 0.34740 0.35636 0.36424 0.39752 0.40498 0.41917 0.44273 0.45182 0.48437 0.52302 0.53686 0.54923 0.55404 0.56477 0.62498 0.64962 0.66716 0.69908 0.71390 0.72483 0.74763 0.78818 0.79029 0.79909 0.82383 0.84925 0.85984 0.88988 0.90770 0.92249 0.93696 0.97395 1.01714 1.04246 1.05200 1.06858 1.08450 1.12537 1.15037 1.20670 1.28113 1.33751 1.41061 1.58759 1.65749 1.74665 22.31898 22.41308 22.52152 22.55814 22.60576 22.67501 31.44512 31.52316 41.43411 41.48968 41.56934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81355 -18.79942 -18.73746 -14.06582 -14.01698 -10.01661 -10.01397 -10.01026 -9.98269 -9.93204 -9.90903 -1.00181 -0.97144 -0.95640 -0.91585 -0.83880 -0.74830 -0.69739 -0.63514 -0.61631 -0.58308 -0.52915 -0.51468 -0.49526 -0.46880 -0.44219 -0.42453 -0.40979 -0.37727 -0.37551 -0.36382 -0.36130 -0.34942 -0.33438 -0.32197 -0.30702 -0.26996 -0.25564 -0.24138 -0.21437 -0.20660 -0.08020 -0.04593 0.00669 0.01942 0.06140 0.07800 0.08443 0.09939 0.10768 0.13038 0.13590 0.14620 0.15418 0.17472 0.17768 0.18289 0.19421 0.21434 0.21942 0.23010 0.26130 0.27910 0.28300 0.28863 0.30395 0.32594 0.32916 0.34149 0.34740 0.35636 0.36424 0.39752 0.40498 0.41917 0.44273 0.45182 0.48437 0.52302 0.53686 0.54923 0.55404 0.56477 0.62498 0.64962 0.66716 0.69908 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13234 0.85937 0.95515 0.89056 1.03606 1.12886 1.28417 0.22328 0.36607 0.50503 1.13236 0.85950 0.94735 0.90590 1.27978 1.12804 1.02771 0.50349 0.41743 0.24282 1.13252 0.85919 0.97238 0.85850 1.26544 1.06236 1.04946 0.42958 0.25644 0.37570 1.15922 0.83102 0.83614 0.73046 0.99968 1.00888 1.10102 0.14666 0.14945 0.41919 1.15968 0.83037 0.88407 0.72773 0.94552 1.08501 0.92604 -0.06138 0.20264 0.29336 1.17426 0.81415 0.74224 0.39869 0.89606 0.87709 0.84940 -0.02981 -0.02699 0.25603 1.17444 0.81422 0.78137 0.29938 0.92800 0.83854 0.77249 -0.05827 0.14413 0.18808 1.17452 0.81400 0.78660 0.21356 0.82203 0.89804 0.77637 0.13292 0.10530 0.16887 1.17444 0.81404 0.77791 0.31341 0.86713 0.83602 0.81264 0.03551 0.11785 0.18982 1.17436 0.81419 0.74271 0.64598 0.84311 0.84677 0.91741 0.09778 0.12257 0.19516 1.17416 0.81434 0.71792 0.75065 0.86083 0.95696 0.92136 0.14114 0.29533 0.20157 0.47558 0.16197 0.50849 0.24627 0.50911 0.22844 0.50135 0.20156 0.50611 0.26252 0.50620 0.26390 0.48079 0.14510 0.48548 0.15671 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C H H H H H H H H -0.380891 -0.444383 -0.261561 -0.381726 0.006973 0.048857 0.117627 0.107781 0.061224 -0.400045 -0.834274 0.362454 0.245238 0.262451 0.297085 0.231373 0.229900 0.374110 0.357809 0.00000 2.46530880e-01 -6.95002692e-01 -2.80812549e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6266 -1.7665 -0.7138 2.0057 -50.8271 -80.0835 -62.5475 5.9292 -5.6629 4.2490 13.6589 -15.5975 1.9385 5.9292 -5.6629 4.2490 -20.7150 -2.0443 -6.7295 5.3843 -37.5047 -13.1232 15.9579 2.3471 -2.1505 -6.2955 -1483.0043 -793.6932 -132.5094 -72.1524 -100.1593 -10.3899 121.2389 -37.4603 89.9876 -362.1949 -233.0922 -148.2985 14.2615 -24.7206 -7.3568 0 -567.9315237 4.981E-9 1.191E-4 10.1550911,-11.5963379,1.4412468,4.4082012,-4.2102551,3.1590478 C01 [X(C6H8N2O3)] 0.2465309 -0.6950027 -0.2808125 @ -0.000190605 0.000032929 -0.000010824 -0.000074173 0.000017498 0.000032844 0.000017589 -0.000031611 -0.000151281 0.000127070 -0.000342907 0.000041714 0.000009397 -0.000045312 0.000039117 0.000189029 0.000097635 -0.000134515 -0.000306511 0.000256297 -0.000211907 -0.000116694 0.000196543 0.000326913 0.000150896 -0.000137036 0.000082926 0.000219642 0.000151220 0.000066243 -0.000130147 0.000019083 -0.000035940 0.000026937 0.000017656 -0.000031402 -0.000036767 -0.000044691 0.000001919 -0.000007204 -0.000074548 0.000007243 0.000027025 0.000013137 0.000000257 -0.000018348 -0.000024403 0.000036966 -0.000020202 -0.000051595 -0.000018969 0.000084485 -0.000017817 0.000010271 0.000048580 -0.000032080 -0.000051573 148.07580000000002 AuxInfo=1/0/N:11,10,6,7,8,9,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:19OOO1NN2C3C3C3C3CCHHHHHHHH/rB:;;;;;s4s5;s3s4s6;s1s5s6;s2s7;s6;s4;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000237016 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.07580000000002 0 1 AuxInfo=1/0/N:11,10,6,7,8,9,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:19OOO1NN2C3C3C3C3CCHHHHHHHH/rB:;;;;;s4s5;s3s4s6;s1s5s6;s2s7;s6;s4;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1092.inp" -scrdir="/scratch/" chk=000237016-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 000237016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000353 0.000118 0.023164 0.007544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.729653e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 610.4457932624 126 296 126 41 41 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:11,10,6,7,8,9,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:19OOO1NN2C3C3C3C3CCHHHHHHHH/rB:;;;;;s4s5;s3s4s6;s1s5s6;s2s7;s6;s4;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.959618 0.000000 4.874030 4.823511 0.000000 4.083607 2.732756 2.345912 0.000000 2.307919 3.686033 4.165982 2.380212 0.000000 2.445822 5.008651 2.440403 2.418579 2.473401 0.000000 3.522019 2.474841 3.613454 1.374591 1.329001 2.778561 0.000000 3.757922 4.150844 1.268699 1.437022 2.900906 1.460044 2.477360 0.000000 1.391305 4.761923 3.658594 2.696969 1.386133 1.399739 2.304195 2.458773 0.000000 4.772195 1.469289 4.811928 2.470233 2.465957 4.298541 1.521676 3.833052 3.718884 0.000000 2.972393 6.477309 2.951644 3.814665 3.859989 1.511171 4.289564 2.551087 2.560191 5.809607 0.000000 5.108911 2.289613 2.568502 1.028623 3.283211 3.361816 2.069055 2.127360 3.724438 2.589517 4.660146 0.000000 4.804425 2.160513 5.639569 3.317521 2.623151 4.806550 2.150051 4.577592 3.979798 1.104896 6.291991 3.552304 0.000000 5.129991 2.054427 5.266974 3.017195 2.933581 4.758860 2.156311 4.321777 4.154013 1.103457 6.238206 3.084662 1.789858 0.000000 4.042228 6.702846 2.451166 3.987436 4.608661 2.135312 4.768008 2.565848 3.437636 6.250892 1.102336 4.654981 6.853448 6.685681 0.000000 3.021960 7.104732 3.705391 4.468468 4.248947 2.188379 4.817249 3.294288 2.927304 6.306442 1.108443 5.333700 6.793823 6.574249 1.781699 0.000000 3.011792 7.009907 3.709884 4.473924 4.241143 2.188745 4.816924 3.297861 2.922154 6.323245 1.108511 5.339721 6.654298 6.870204 1.782128 1.797897 0.000000 0.991703 6.719698 4.897827 4.580432 3.165320 2.499719 4.263149 3.946765 1.970000 5.616467 2.472261 5.604074 5.724932 5.978247 3.574187 2.372812 2.364995 0.000000 6.157117 0.990311 5.042456 3.082926 3.962081 5.233533 2.852223 4.404053 4.995030 2.030960 6.664653 2.678930 2.343813 2.868689 6.882312 7.402033 7.063808 6.903698 0.000000 C6H8N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:11,10,6,7,8,9,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:19OOO1NN2C3C3C3C3CCHHHHHHHH/rB:;;;;;s4s5;s3s4s6;s1s5s6;s2s7;s6;s4;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 1.7268008 0.8336077 0.5701335 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= 3403 NPrTT= 17646 LenC2= 3222 LenP2D= 11511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.90D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -567.662872918948 -567.610900167705 0.051972751244 -567.520379267389 0.090520900316 -567.600956807174 -0.080577539785 -567.913466694864 -0.312509887690 -567.922828555617 -0.009361860754 -567.931106273650 -0.008277718033 -567.931508919459 -0.000402645809 -567.931556777025 -0.000047857566 -567.931563473940 -0.000006696915 -567.931514177641 0.000049296299 -567.931510773103 0.000003404539 -567.931514532729 -0.000003759626 -567.931514640282 -0.000000107553 -567.931514653530 -0.000000013248 -567.931514655230 -0.000000001700 -567.931514655417 -0.000000000187 -567.931514655422 -0.000000000005 -567.931514655415 0.000000000007 -567.931514655 19 5.654487823565e+02 -2.550017291266e+03 8.061912009913e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33059450. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.81D-15 1.67D-09 XBig12= 2.88D+02 1.22D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 1.32D+02 1.91D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 4.79D-01 6.99D-02. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 3.44D-04 2.15D-03. 42 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 6.82D-08 2.48D-05. 7 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 4.18D-12 2.32D-07. 1 vectors produced by pass 6 Test12= 5.81D-15 1.67D-09 XBig12= 8.59D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 278 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.341 1.305 103.142 0.953 0.256 49.586 188.133 2.055 257.140 3.311 -1.405 76.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT536.200S 2018-01-10T13:41:03.000+01:00 -18.81355 -18.79942 -18.73746 -14.06580 -14.01697 -10.01661 -10.01396 -10.01025 -9.98269 -9.93203 -9.90903 -1.00181 -0.97144 -0.95640 -0.91585 -0.83880 -0.74830 -0.69738 -0.63514 -0.61631 -0.58308 -0.52915 -0.51467 -0.49526 -0.46880 -0.44219 -0.42453 -0.40979 -0.37727 -0.37551 -0.36382 -0.36130 -0.34941 -0.33437 -0.32197 -0.30702 -0.26996 -0.25563 -0.24138 -0.21437 -0.20660 -0.08019 -0.04593 0.00669 0.01942 0.06140 0.07802 0.08443 0.09938 0.10768 0.13037 0.13590 0.14620 0.15416 0.17472 0.17769 0.18289 0.19421 0.21435 0.21942 0.23011 0.26130 0.27909 0.28300 0.28865 0.30398 0.32596 0.32916 0.34154 0.34743 0.35637 0.36426 0.39755 0.40503 0.41917 0.44274 0.45190 0.48436 0.52302 0.53686 0.54923 0.55402 0.56477 0.62498 0.64963 0.66717 0.69908 0.71390 0.72484 0.74763 0.78818 0.79027 0.79908 0.82384 0.84924 0.85983 0.88988 0.90768 0.92248 0.93696 0.97396 1.01711 1.04246 1.05200 1.06857 1.08449 1.12536 1.15036 1.20665 1.28111 1.33753 1.41060 1.58760 1.65747 1.74665 22.31899 22.41309 22.52152 22.55814 22.60577 22.67501 31.44513 31.52316 41.43411 41.48968 41.56934 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C H H H H H H H H -0.380903 -0.444383 -0.261558 -0.381759 0.007014 0.049012 0.117556 0.107769 0.061183 -0.400041 -0.834311 0.362456 0.245233 0.262457 0.297095 0.231367 0.229893 0.374112 0.357807 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N N C C C C C C -0.006790 -0.086576 -0.261558 -0.019303 0.007014 0.049012 0.117556 0.107769 0.061183 0.107649 -0.075956 0.00000 -1.33902788e-01 -6.09356657e-01 4.83135940e-01 1.15340557e+02 1.30491021e+00 1.03142258e+02 9.53296034e-01 2.56260803e-01 4.95857538e+01 -5.2534 -0.0006 -0.0004 0.0005 3.8341 9.1167 70.1561 101.6249 114.4548 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.1416 101.6230 114.4356 153.9370 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