Gaussian 09 GINC-KIMIK2191 EGARCIAP opt freq EM64L-G09RevD.01 16-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 14 14 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 82.0376 1 1 AuxInfo=1/0/N:1;6;10;2;3;9;4;5;7;8;11;12;13;14/rA:14nC0N0O0H0H0C0H0H0O0C0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:.6533,.8219,-.064;1.9146,.7582,.0346;2.3082,-.8243,.0542;2.9716,-.9227,-.6694;2.7834,-.946,.9038;-.4219,-.2208,-.181;-.3933,-.5979,-1.2666;-.1916,-1.1136,.4896;-1.6243,.4494,.1552;-2.7641,-.401,.0296;-2.6768,-1.2939,.7259;-3.6335,.2388,.3196;-2.8793,-.7495,-1.0536;.3416,1.8761,-.0738; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-33297.inp" -scrdir="/scratch/" nprocshared=24 mem=22GB #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 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=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 14 16 1 1 12 1 1 16 12 1 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 3 3 6 6 6 9 10 10 10 2 6 14 3 4 5 7 8 9 10 11 12 13 1.2668 1.5023 1.0994 1.6309 0.9865 0.9811 1.1495 1.14 1.4171 1.4276 1.1356 1.1178 1.1437 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 2 2 6 1 2 2 4 1 1 1 7 7 8 6 9 9 9 11 11 12 1 1 1 2 3 3 3 6 6 6 6 6 6 9 10 10 10 10 10 10 6 14 14 3 4 5 5 7 8 9 8 9 9 10 11 12 13 12 13 13 133.1379 109.3444 117.5121 106.8596 104.4907 104.3428 107.2835 106.4667 110.6808 105.1005 107.0717 113.5944 113.7172 112.0125 110.6787 104.9007 110.1962 110.5373 110.4175 109.9829 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 6 14 2 2 2 14 14 14 1 1 2 1 7 8 6 6 6 1 1 1 1 1 1 1 1 2 2 3 6 6 6 9 9 9 2 2 6 6 6 6 6 6 3 3 4 9 9 9 10 10 10 3 3 7 8 9 7 8 9 4 5 5 10 10 10 11 12 13 -1.3107 179.6038 -76.6521 39.3743 162.5466 102.375 -141.5986 -18.4263 126.0179 -121.4738 110.388 177.2402 61.249 -61.5563 60.7374 179.9766 -61.6848 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 60 100 0.10000e-02 0.10000e-05 F 14 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. NBasis= 154 RedAO= T EigKep= 5.02D-05 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Berny optimization. local minimum Step number 9 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00383 0.01190 0.01383 0.01954 0.05438 0.05968 0.06733 0.07216 0.09713 0.10441 0.10529 0.12038 0.13459 0.15068 0.15987 0.16058 0.16208 0.17111 0.18635 0.21690 0.22406 0.23848 0.27053 0.28912 0.29290 0.30300 0.30684 0.32121 0.32437 0.33766 0.41295 0.43787 0.50259 0.51169 0.77138 -1.28919003e-08 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 2.38563 2.83616 2.07397 3.07539 1.84462 1.84471 2.08658 2.08557 2.61782 2.69258 2.07212 2.05651 2.07208 2.32209 1.90529 2.05580 1.86150 1.82062 1.81984 1.87161 1.89256 1.90067 1.85103 1.87602 1.97090 1.97055 1.97953 1.93309 1.85378 1.93359 1.91254 1.91809 1.91166 -0.00429 3.14014 -1.05932 0.97707 3.10247 2.07924 -2.16755 -0.04215 2.16561 -2.15653 1.92356 -3.12972 1.08313 -1.04967 1.06373 3.13912 -1.06945 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00014 -0.00001 0.00000 -0.00004 -0.00003 0.00006 -0.00002 0.00001 0.00002 -0.00003 0.00007 -0.00003 -0.00004 0.00005 0.00002 -0.00007 0.00003 0.00000 -0.00004 -0.00002 0.00008 -0.00002 0.00000 0.00004 0.00002 0.00001 -0.00004 -0.00009 0.00005 0.00005 -0.00008 -0.00003 -0.00003 0.00004 0.00001 -0.00009 -0.00002 -0.00005 -0.00041 -0.00040 -0.00006 -0.00005 -0.00002 -0.00011 0.00023 0.00014 0.00018 0.00000 -0.00002 -0.00001 -0.00027 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00010 0.00014 -0.00007 0.00001 0.00000 0.00004 -0.00008 0.00004 0.00001 -0.00001 -0.00004 -0.00003 -0.00008 0.00011 0.00001 0.00001 -0.00001 0.00024 0.00013 -0.00025 -0.00019 -0.00022 -0.00014 -0.00007 -0.00010 -0.00016 -0.00012 -0.00001 -0.00027 -0.00023 -0.00028 0.00033 0.00027 0.00026 0.00000 -0.00004 0.00000 -0.00041 0.00000 0.00000 -0.00003 -0.00001 0.00007 -0.00005 -0.00001 -0.00001 -0.00001 0.00004 0.00002 -0.00005 -0.00005 0.00016 -0.00014 0.00004 -0.00001 0.00000 -0.00010 0.00012 -0.00001 -0.00001 0.00000 -0.00001 -0.00008 0.00007 -0.00008 0.00006 0.00003 0.00016 0.00010 -0.00028 -0.00015 -0.00021 -0.00022 -0.00008 -0.00015 -0.00057 -0.00051 -0.00007 -0.00032 -0.00024 -0.00039 0.00056 0.00041 0.00045 2.38563 2.83613 2.07397 3.07498 1.84462 1.84471 2.08655 2.08555 2.61789 2.69253 2.07211 2.05650 2.07207 2.32213 1.90531 2.05575 1.86146 1.82078 1.81971 1.87165 1.89256 1.90068 1.85093 1.87614 1.97090 1.97054 1.97952 1.93308 1.85371 1.93367 1.91246 1.91815 1.91169 -0.00413 3.14024 -1.05961 0.97692 3.10225 2.07902 -2.16764 -0.04230 2.16505 -2.15705 1.92349 -3.13004 1.08289 -1.05005 1.06429 3.13954 -1.06900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.000712 0.000279 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.327826e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 3 3 6 6 6 9 10 10 10 2 6 14 3 4 5 7 8 9 10 11 12 13 1.2624 1.5008 1.0975 1.6274 0.9761 0.9762 1.1042 1.1036 1.3853 1.4249 1.0965 1.0883 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 6 1 2 2 4 1 1 1 7 7 8 6 9 9 9 11 11 12 1 1 1 2 3 3 3 6 6 6 6 6 6 9 10 10 10 10 10 10 6 14 14 3 4 5 5 7 8 9 8 9 9 10 11 12 13 12 13 13 133.0458 109.1653 117.7887 106.6564 104.3136 104.2693 107.2351 108.4359 108.9006 106.0563 107.488 112.9244 112.904 113.4187 110.7582 106.2139 110.7867 109.5805 109.8985 109.5299 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 6 14 2 2 2 14 14 14 1 1 2 1 7 8 6 6 1 1 1 1 1 1 1 1 2 2 3 6 6 6 9 9 2 2 6 6 6 6 6 6 3 3 4 9 9 9 10 10 3 3 7 8 9 7 8 9 4 5 5 10 10 10 11 12 -0.2455 179.9169 -60.6947 55.9817 177.7584 119.1319 -124.1917 -2.4151 124.0804 -123.5603 110.2116 -179.3196 62.059 -60.1415 60.947 179.8586 -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 Grimme-D2 -0.0050769553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:1;6;10;2;3;9;4;5;7;8;11;12;13;14/rA:14nC0N0O0H0H0C0H0H0O0C0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:.6533,.8219,-.064;1.9146,.7582,.0346;2.3082,-.8243,.0542;2.9716,-.9227,-.6694;2.7834,-.946,.9038;-.4218,-.2208,-.181;-.3933,-.5979,-1.2666;-.1916,-1.1136,.4896;-1.6243,.4494,.1552;-2.7641,-.401,.0296;-2.6768,-1.2939,.7259;-3.6335,.2388,.3196;-2.8793,-.7495,-1.0536;.3416,1.8761,-.0738; 0.000000 1.266767 0.000000 2.337262 1.630871 0.000000 2.963849 2.106690 0.986527 0.000000 2.932535 2.101167 0.981054 1.584548 0.000000 1.502315 2.542467 2.805861 3.499478 3.460730 0.000000 2.134807 2.976331 3.015603 3.432833 3.863065 1.149528 0.000000 2.183200 2.854251 2.553875 3.374173 3.008394 1.140041 1.841346 0.000000 2.318274 3.554444 4.134925 4.866698 4.683609 1.417112 2.152597 2.146516 0.000000 3.630823 4.820182 5.089990 5.801566 5.642351 2.358570 2.709137 2.708678 1.427619 0.000000 4.023717 5.076460 5.051958 5.829971 5.474216 2.656840 3.109440 2.502941 2.114868 1.135600 0.000000 4.343261 5.579677 6.041930 6.778940 6.551524 3.282773 3.703365 3.701985 2.026869 1.117775 1.851924 0.000000 3.991003 5.141910 5.305026 5.866017 5.994728 2.660835 2.499709 3.120542 2.115106 1.143745 1.871887 1.852394 0.000000 1.099410 1.932886 3.343155 3.886540 3.857875 2.234183 2.843187 3.088687 2.439798 3.852429 4.449632 4.317020 4.269452 0.000000 10.6060197 1.5350202 1.3834157 -10.48748 -1.46314 -1.30920 -1.24830 -1.02605 -0.94145 -0.91340 -0.89923 -0.80817 -0.79349 -0.74453 -0.73931 -0.70717 -0.66363 -0.66092 -0.62280 -0.61585 -0.56991 -0.50804 -0.19474 -0.16139 -0.11215 -0.05129 -0.04683 -0.04154 -0.01900 -0.01215 -0.00922 -0.00154 0.01252 0.01671 0.02877 0.03712 0.05169 0.06962 0.07600 0.08608 0.09644 0.10817 0.11772 0.12804 0.13668 0.14223 0.15907 0.16195 0.16564 0.17830 0.19628 0.19964 0.21852 0.22477 0.24350 0.25897 0.27872 0.31054 0.32651 0.36954 0.54685 0.56217 0.57616 0.59741 0.62856 0.65508 0.67747 0.70074 0.76439 0.77029 0.77706 0.81071 0.83103 0.84787 0.87609 0.89061 0.90926 0.92549 0.94917 0.97425 0.99039 1.00152 1.01145 1.09108 1.11443 1.16180 1.19233 1.21926 1.26110 1.29483 1.31083 1.33232 1.35015 1.38002 1.43229 1.43896 1.50136 1.55883 1.59974 1.63756 1.69971 1.71622 1.78103 1.79613 1.84566 1.90264 1.91732 1.95127 1.97759 1.98169 1.98324 2.00699 2.02270 2.04061 2.04692 2.08508 2.15888 2.28361 2.30573 2.33762 2.39241 2.44071 2.47473 2.50954 2.51531 2.53684 2.54040 2.56881 2.59188 2.64074 2.66771 2.67746 2.73733 2.76304 2.80241 2.88915 2.89190 2.96118 3.11424 3.14214 3.17978 3.26814 3.30499 3.31973 3.34380 3.37042 3.90382 4.16287 4.21944 4.31292 4.47128 4.56745 6.1752 -2.8613 -0.4088 6.8182 -4.5760 -29.9324 -31.7160 -6.3156 1.1027 -0.8923 17.4988 -7.8576 -9.6412 -6.3156 1.1027 -0.8923 55.0915 1.8699 -0.1000 10.8086 -36.0311 2.2901 11.7156 -6.0371 1.2025 -1.2120 -476.1249 -120.8479 -47.4672 -106.4677 -4.6082 -19.0392 -3.2918 5.8577 -0.6951 -137.4726 -116.2285 -28.4214 -1.4127 -0.2783 -12.5738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:1;6;10;2;3;9;4;5;7;8;11;12;13;14/rA:14nC0N0O0H0H0C0H0H0O0C0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:.6535,.8153,.0506;1.9143,.7543,.065;2.3069,-.8184,-.0801;2.8919,-.8501,-.8609;2.8598,-1.0017,.7032;-.4212,-.2251,-.0716;-.2987,-.7417,-1.0398;-.2836,-.9765,.7249;-1.6247,.4534,.0294;-2.7638,-.3986,-.0521;-2.7603,-1.1313,.7637;-3.6342,.2478,.042;-2.7943,-.9161,-1.0184;.3424,1.8633,.148; 0.000000 1.262420 0.000000 2.328086 1.627427 0.000000 2.935127 2.094478 0.976131 0.000000 2.931767 2.093940 0.976178 1.571756 0.000000 1.500833 2.536288 2.791885 3.462715 3.459536 0.000000 2.125992 2.890648 2.777710 3.197431 3.616821 1.104172 0.000000 2.131571 2.874390 2.717313 3.551731 3.143566 1.103634 1.780337 0.000000 2.306860 3.551997 4.133645 4.784520 4.762571 1.385289 2.080824 2.080158 0.000000 3.627976 4.819552 5.088122 5.731072 5.706055 2.349091 2.677704 2.662557 1.424854 0.000000 3.993963 5.088788 5.146479 5.887771 5.621899 2.643883 3.076345 2.481824 2.083279 1.096517 0.000000 4.325080 5.571649 6.037228 6.679116 6.646065 3.249576 3.643492 3.632054 2.020011 1.088256 1.785068 0.000000 4.003498 5.112282 5.187685 5.688802 5.911004 2.646771 2.501838 3.057187 2.083613 1.096499 1.795299 1.784497 0.000000 1.097498 1.925594 3.332111 3.857517 3.854055 2.234469 2.933901 2.964657 2.423065 3.847703 4.355818 4.293498 4.350234 0.000000 10.9681476 1.5420092 1.3852033 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= 154 154 154 154 154 MxSgAt= 14 MxSgA2= 14. 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. NBasis= 154 RedAO= T EigKep= 4.85D-05 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 154 154 154 154 154 MxSgAt= 14 MxSgA2= 14. 1 2.42952023e+00 -1.12572410e+00 -1.60842789e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 7 8 1 1 6 1 1 8 6 1 1 1 1 0.003381554 -0.002447414 0.001096211 -0.004852266 -0.000416342 -0.000400187 0.007675614 -0.000498588 -0.003408553 -0.006284863 0.001392526 0.007207940 -0.001851472 0.000753802 -0.004048878 -0.006456407 -0.009897784 -0.004030146 -0.003605205 0.008005038 0.022657978 -0.006607361 0.018469143 -0.012356393 0.018498183 -0.017122388 -0.007436993 -0.011377564 -0.008539802 -0.005991482 -0.003195922 0.017742364 -0.014389819 0.012531349 -0.013216096 -0.004862695 0.001384716 0.006953051 0.025812626 0.000759645 -0.001177510 0.000150391 0.025812626 0.009814678 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -323.859509989306 -323.859511297387 -0.000001308081 -323.859511364724 -0.000000067337 -323.859511367626 -0.000000002902 -323.859511368185 -0.000000000559 -323.859511368305 -0.000000000120 -323.859511368322 -0.000000000017 -323.859511368321 0.000000000000 -323.859511368 8 3.209990269283e+02 -1.234457614195e+03 3.458784549540e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=144412366. IVT= 94346 IEndB= 94346 NGot= 2952790016 MDV= 2810239511 LenX= 2810239511 LenY= 2810215354 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT1086.200S 2024-12-16T17:40:25.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C N O H H C H H O C H H H H -0.027471 -0.067405 -0.371618 0.466273 0.468207 -0.148227 0.205228 0.191718 -0.319736 -0.201619 0.156950 0.200831 0.156822 0.290047 1.00000 -10.47675 -1.46747 -1.31763 -1.25080 -1.03042 -0.94562 -0.91689 -0.90919 -0.81309 -0.79536 -0.75513 -0.74336 -0.71322 -0.66841 -0.66406 -0.62889 -0.61848 -0.57073 -0.50828 -0.19344 -0.15989 -0.11112 -0.04983 -0.04489 -0.04051 -0.01659 -0.00997 -0.00851 -0.00115 0.01495 0.01944 0.03159 0.03626 0.05262 0.07270 0.08447 0.08970 0.10214 0.10811 0.11320 0.12842 0.14181 0.15246 0.16936 0.17096 0.17272 0.18387 0.20378 0.20949 0.21223 0.22658 0.25268 0.26422 0.28491 0.31473 0.33480 0.37453 0.54925 0.55887 0.58357 0.60077 0.63790 0.64775 0.68419 0.68702 0.76239 0.76740 0.77337 0.82310 0.83524 0.85260 0.88362 0.89472 0.91719 0.94292 0.96024 0.97321 0.98953 1.01096 1.03630 1.09941 1.10389 1.15983 1.20198 1.20837 1.26183 1.29960 1.31305 1.33265 1.34549 1.38701 1.43425 1.44817 1.50183 1.57105 1.60981 1.63193 1.70657 1.73563 1.78464 1.81160 1.86707 1.91101 1.95949 1.96976 1.98833 1.99644 2.01739 2.03483 2.05238 2.07115 2.07879 2.09646 2.16681 2.29494 2.32201 2.33734 2.42107 2.44804 2.49015 2.52740 2.54657 2.57186 2.58430 2.59431 2.60637 2.68383 2.70515 2.71875 2.77793 2.81919 2.82452 2.92595 2.94510 3.01287 3.18206 3.20440 3.23267 3.32209 3.32336 3.35080 3.39791 3.43090 3.91376 4.17446 4.23927 4.32719 4.48953 4.58348 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C N O H H C H H O C H H H H -0.026213 -0.076975 -0.364765 0.465397 0.465994 -0.136515 0.197729 0.194672 -0.333765 -0.197220 0.159893 0.201710 0.160720 0.289338 1.00000 2.41370478e+00 -1.14297079e+00 -1.47278084e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1350 -2.9051 -0.3743 6.7984 -4.3101 -29.9369 -31.6706 -5.9986 -0.4871 0.0847 17.6624 -7.9643 -9.6981 -5.9986 -0.4871 0.0847 52.9801 1.7947 0.1575 10.4132 -36.4241 -2.8107 11.6070 -6.1046 2.1046 -0.3292 -468.2113 -119.4147 -44.7360 -102.9930 -11.6300 -18.9530 -4.0227 -3.9279 -3.2098 -135.7745 -115.7381 -27.1326 -1.6241 -0.0218 -11.5537 0 -323.8595114 4.313E-9 2.201E-5 13.131568,-5.9212954,-7.2102726,-4.4597922,-0.3621715,0.0629577 C01 [X(C3H8N1O2)] 2.4140312 -1.1431041 -0.1115369 0.000000703 -0.000005514 0.000025747 0.000013766 -0.000052038 0.000043909 -0.000015378 0.000057233 -0.000019763 0.000001145 0.000013096 -0.000012437 -0.000003279 -0.000016671 -0.000012495 0.000002079 -0.000015608 -0.000013554 0.000004691 0.000032587 -0.000013219 0.000000295 -0.000018301 -0.000015872 -0.000016758 0.000002312 0.000036527 0.000012641 -0.000002693 -0.000022956 -0.000002389 -0.000013032 -0.000032041 0.000007501 0.000000198 0.000005248 -0.000001885 0.000025657 -0.000023721 -0.000003133 -0.000007226 0.000054627 82.0376 AuxInfo=1/0/N:1;6;10;2;3;9;4;5;7;8;11;12;13;14/rA:14nC0N0O0H0H0C0H0H0O0C0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:.6535,.8153,.0506;1.9143,.7543,.065;2.3069,-.8184,-.0801;2.8919,-.8501,-.8609;2.8598,-1.0017,.7032;-.4212,-.2251,-.0716;-.2987,-.7417,-1.0398;-.2836,-.9765,.7249;-1.6247,.4534,.0294;-2.7638,-.3986,-.0521;-2.7603,-1.1313,.7637;-3.6342,.2478,.042;-2.7943,-.9161,-1.0183;.3424,1.8633,.148; Gaussian 09 GINC-KIMIK2191 EGARCIAP opt freq EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:1;6;10;2;3;9;4;5;7;8;11;12;13;14/rA:14nC0N0O0H0H0C0H0H0O0C0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:.6535,.8153,.0506;1.9143,.7543,.065;2.3069,-.8184,-.0801;2.8919,-.8501,-.8609;2.8598,-1.0017,.7032;-.4212,-.2251,-.0716;-.2987,-.7417,-1.0398;-.2836,-.9765,.7249;-1.6247,.4534,.0294;-2.7638,-.3986,-.0521;-2.7603,-1.1313,.7637;-3.6342,.2478,.042;-2.7943,-.9161,-1.0184;.3424,1.8633,.148; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 14 16 1 1 12 1 1 16 12 1 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 0 1 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-33298.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 3 3 6 6 6 9 10 10 10 2 6 14 3 4 5 7 8 9 10 11 12 13 1.2624 1.5008 1.0975 1.6274 0.9761 0.9762 1.1042 1.1036 1.3853 1.4249 1.0965 1.0883 1.0965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 6 1 2 2 4 1 1 1 7 7 8 6 9 9 9 11 11 12 1 1 1 2 3 3 3 6 6 6 6 6 6 9 10 10 10 10 10 10 6 14 14 3 4 5 5 7 8 9 8 9 9 10 11 12 13 12 13 13 133.0458 109.1653 117.7887 106.6564 104.3136 104.2693 107.2351 108.4359 108.9006 106.0563 107.488 112.9244 112.904 113.4187 110.7582 106.2139 110.7867 109.5805 109.8985 109.5299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 6 14 2 2 2 14 14 14 1 1 2 1 7 8 6 6 6 1 1 1 1 1 1 1 1 2 2 3 6 6 6 9 9 9 2 2 6 6 6 6 6 6 3 3 4 9 9 9 10 10 10 3 3 7 8 9 7 8 9 4 5 5 10 10 10 11 12 13 -0.2455 179.9169 -60.6947 55.9817 177.7584 119.1319 -124.1917 -2.4151 124.0804 -123.5603 110.2116 -179.3196 62.059 -60.1415 60.947 179.8586 -61.2751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00150 0.00350 0.00489 0.00649 0.02193 0.03456 0.05612 0.05949 0.07056 0.07285 0.08703 0.08726 0.09959 0.10350 0.10785 0.11975 0.13569 0.13691 0.15489 0.17541 0.19295 0.21552 0.23371 0.29640 0.31787 0.32323 0.33710 0.33734 0.34905 0.36076 0.38364 0.38882 0.45779 0.50379 0.50751 0.74259 Angle between quadratic step and forces= 62.93 degrees. 1 2 0.00039341 0.00000015 0.00000011 0.00000000 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 2.38563 2.83616 2.07397 3.07539 1.84462 1.84471 2.08658 2.08557 2.61782 2.69258 2.07212 2.05651 2.07208 2.32209 1.90529 2.05580 1.86150 1.82062 1.81984 1.87161 1.89256 1.90067 1.85103 1.87602 1.97090 1.97055 1.97953 1.93309 1.85378 1.93359 1.91254 1.91809 1.91166 -0.00429 3.14014 -1.05932 0.97707 3.10247 2.07924 -2.16755 -0.04215 2.16561 -2.15653 1.92356 -3.12972 1.08313 -1.04967 1.06373 3.13912 -1.06945 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00006 -0.00001 -0.00003 -0.00072 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00004 -0.00002 -0.00001 0.00000 -0.00008 0.00013 -0.00005 0.00001 0.00029 -0.00001 0.00004 0.00002 0.00001 -0.00007 0.00005 -0.00001 -0.00001 0.00001 -0.00002 -0.00006 0.00007 -0.00001 0.00002 -0.00001 0.00012 0.00007 -0.00025 -0.00017 -0.00022 -0.00020 -0.00012 -0.00017 -0.00065 -0.00050 0.00013 -0.00059 -0.00057 -0.00063 0.00081 0.00074 0.00074 0.00006 -0.00001 -0.00003 -0.00072 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00004 -0.00002 -0.00001 0.00000 -0.00008 0.00013 -0.00005 0.00001 0.00029 -0.00001 0.00004 0.00002 0.00001 -0.00007 0.00005 -0.00001 -0.00001 0.00001 -0.00002 -0.00006 0.00007 -0.00001 0.00002 -0.00001 0.00012 0.00007 -0.00025 -0.00017 -0.00022 -0.00020 -0.00012 -0.00017 -0.00065 -0.00050 0.00013 -0.00059 -0.00057 -0.00063 0.00081 0.00074 0.00074 2.38568 2.83615 2.07394 3.07467 1.84463 1.84472 2.08657 2.08557 2.61785 2.69254 2.07210 2.05650 2.07208 2.32201 1.90542 2.05575 1.86152 1.82091 1.81983 1.87165 1.89259 1.90068 1.85097 1.87607 1.97090 1.97054 1.97954 1.93307 1.85372 1.93366 1.91252 1.91811 1.91165 -0.00417 3.14022 -1.05957 0.97689 3.10225 2.07904 -2.16768 -0.04232 2.16496 -2.15703 1.92368 -3.13031 1.08256 -1.05030 1.06453 3.13987 -1.06871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.001083 0.000393 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.342479e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 3 3 6 6 6 9 10 10 10 2 6 14 3 4 5 7 8 9 10 11 12 13 1.2624 1.5008 1.0975 1.6274 0.9761 0.9762 1.1042 1.1036 1.3853 1.4249 1.0965 1.0883 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 6 1 2 2 4 1 1 1 7 7 8 6 9 9 9 11 11 12 1 1 1 2 3 3 3 6 6 6 6 6 6 9 10 10 10 10 10 10 6 14 14 3 4 5 5 7 8 9 8 9 9 10 11 12 13 12 13 13 133.0458 109.1653 117.7887 106.6564 104.3136 104.2693 107.2351 108.4359 108.9006 106.0563 107.488 112.9244 112.904 113.4187 110.7582 106.2139 110.7867 109.5805 109.8985 109.5299 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 6 14 2 2 2 14 14 14 1 1 2 1 7 8 6 6 1 1 1 1 1 1 1 1 2 2 3 6 6 6 9 9 2 2 6 6 6 6 6 6 3 3 4 9 9 9 10 10 3 3 7 8 9 7 8 9 4 5 5 10 10 10 11 12 -0.2455 179.9169 -60.6947 55.9817 177.7584 119.1319 -124.1917 -2.4151 124.0804 -123.5603 110.2116 -179.3196 62.059 -60.1415 60.947 179.8586 -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 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 14 14 14 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0050208057 0.000000 1.262420 0.000000 2.328086 1.627427 0.000000 2.935127 2.094478 0.976131 0.000000 2.931767 2.093940 0.976178 1.571756 0.000000 1.500833 2.536288 2.791885 3.462715 3.459536 0.000000 2.125992 2.890648 2.777710 3.197431 3.616821 1.104172 0.000000 2.131571 2.874390 2.717313 3.551731 3.143566 1.103634 1.780337 0.000000 2.306860 3.551997 4.133645 4.784520 4.762571 1.385289 2.080824 2.080158 0.000000 3.627976 4.819552 5.088122 5.731072 5.706055 2.349091 2.677704 2.662557 1.424854 0.000000 3.993963 5.088788 5.146479 5.887771 5.621899 2.643883 3.076345 2.481824 2.083279 1.096517 0.000000 4.325080 5.571649 6.037228 6.679116 6.646065 3.249576 3.643492 3.632054 2.020011 1.088256 1.785068 0.000000 4.003498 5.112282 5.187685 5.688802 5.911004 2.646771 2.501838 3.057187 2.083613 1.096499 1.795299 1.784497 0.000000 1.097498 1.925594 3.332111 3.857517 3.854055 2.234469 2.933901 2.964657 2.423065 3.847703 4.355818 4.293498 4.350234 0.000000 10.9681476 1.5420092 1.3852033 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. NBasis= 154 RedAO= T EigKep= 4.85D-05 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 154 154 154 154 154 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -323.859511368326 -323.859511368 1 3.209990278315e+02 -1.234457613884e+03 3.458784537396e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=144412366. IVT= 94346 IEndB= 94346 NGot= 2952790016 MDV= 2810239511 LenX= 2810239511 LenY= 2810215354 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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= 2952789718 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=144322682. 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= 11935 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= 6.93D-15 2.22D-09 XBig12= 2.39D+01 2.19D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.93D-15 2.22D-09 XBig12= 2.72D+00 4.97D-01. 42 vectors produced by pass 2 Test12= 6.93D-15 2.22D-09 XBig12= 6.51D-02 4.54D-02. 42 vectors produced by pass 3 Test12= 6.93D-15 2.22D-09 XBig12= 5.60D-04 4.97D-03. 42 vectors produced by pass 4 Test12= 6.93D-15 2.22D-09 XBig12= 3.05D-06 3.58D-04. 42 vectors produced by pass 5 Test12= 6.93D-15 2.22D-09 XBig12= 1.59D-08 1.84D-05. 32 vectors produced by pass 6 Test12= 6.93D-15 2.22D-09 XBig12= 7.27D-11 1.66D-06. 6 vectors produced by pass 7 Test12= 6.93D-15 2.22D-09 XBig12= 3.00D-13 1.18D-07. 3 vectors produced by pass 8 Test12= 6.93D-15 2.22D-09 XBig12= 5.27D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 293 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.041 -4.292 48.186 -0.209 0.936 38.066 62.566 -5.591 53.973 -0.302 1.142 42.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT420.200S 2024-12-16T17:40:44.000 -10.47675 -1.46747 -1.31763 -1.25080 -1.03042 -0.94562 -0.91689 -0.90919 -0.81309 -0.79536 -0.75513 -0.74336 -0.71322 -0.66841 -0.66406 -0.62889 -0.61848 -0.57073 -0.50828 -0.19344 -0.15989 -0.11112 -0.04983 -0.04489 -0.04051 -0.01659 -0.00997 -0.00851 -0.00115 0.01495 0.01944 0.03159 0.03626 0.05262 0.07270 0.08447 0.08970 0.10214 0.10811 0.11320 0.12842 0.14181 0.15246 0.16936 0.17096 0.17272 0.18387 0.20378 0.20949 0.21223 0.22658 0.25268 0.26422 0.28491 0.31473 0.33480 0.37453 0.54925 0.55887 0.58357 0.60077 0.63790 0.64775 0.68419 0.68702 0.76239 0.76740 0.77337 0.82310 0.83524 0.85260 0.88362 0.89472 0.91719 0.94292 0.96024 0.97321 0.98953 1.01096 1.03630 1.09941 1.10389 1.15983 1.20198 1.20837 1.26183 1.29960 1.31305 1.33265 1.34549 1.38701 1.43425 1.44817 1.50183 1.57105 1.60981 1.63193 1.70657 1.73563 1.78464 1.81160 1.86707 1.91101 1.95949 1.96976 1.98833 1.99644 2.01739 2.03483 2.05238 2.07115 2.07879 2.09646 2.16681 2.29494 2.32201 2.33734 2.42107 2.44804 2.49015 2.52740 2.54657 2.57186 2.58430 2.59431 2.60637 2.68383 2.70515 2.71875 2.77793 2.81919 2.82452 2.92595 2.94510 3.01287 3.18206 3.20440 3.23267 3.32209 3.32336 3.35080 3.39791 3.43090 3.91376 4.17446 4.23927 4.32719 4.48953 4.58348 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C N O H H C H H O C H H H H -0.026213 -0.076975 -0.364765 0.465397 0.465994 -0.136515 0.197729 0.194672 -0.333765 -0.197220 0.159893 0.201710 0.160720 0.289338 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 10 C N O C O C 0.263125 -0.076975 0.566626 0.255886 -0.333765 0.325103 1.00000 2.41370418e+00 -1.14297119e+00 -1.47278238e-01 6.70407509e+01 -4.29245939e+00 4.81862317e+01 -2.08856539e-01 9.35571108e-01 3.80655279e+01 -8.5991 -0.0011 0.0003 0.0007 1.4714 22.0296 83.6278 104.4851 144.5407 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 76.3903 103.3456 144.5258 174.2609 222.3969 291.4504 423.3696 430.6094 497.1083 673.3131 807.4816 918.3073 996.5779 1009.5792 1047.7640 1076.0453 1164.8740 1189.5688 1192.7761 1262.4328 1267.4701 1412.1868 1478.9089 1493.6933 1504.7857 1524.9172 1647.0610 1755.9567 2986.7366 3024.1638 3044.1197 3121.1057 3134.6162 3212.2259 3698.0869 3795.2318 2.0631 3.1515 3.6585 1.0802 1.1919 4.3931 3.2115 3.3102 8.8683 3.7054 1.1071 1.3511 3.7235 1.2753 3.7300 1.5678 1.4158 1.6167 1.2879 2.9525 1.1036 1.3646 1.0980 1.1027 1.0419 1.0901 1.0832 8.1914 1.0554 1.1027 1.0349 1.1076 1.0869 1.1012 1.0440 1.0859 0.0071 0.0198 0.0450 0.0193 0.0347 0.2199 0.3392 0.3616 1.2912 0.9897 0.4253 0.6713 2.1788 0.7658 2.4126 1.0696 1.1319 1.3479 1.0796 2.7724 1.0446 1.6034 1.4149 1.4496 1.3901 1.4936 1.7313 14.8812 5.5469 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