Gaussian 09 GINC-KIMIK2169 EGARCIAP ts EM64L-G09RevD.01 16-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 13 13 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FTS #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 70.02690000000001 1 1 AuxInfo=1/0/N:1;9;2;3;6;4;5;7;8;10;11;12;13/rA:13nC0N0O0H0H0O0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-1.6955,-.2472,-.3484;-1.0437,-.0267,-1.3255;.6717,.9947,.1314;1.5061,.4838,.1089;.9118,1.9042,-.0669;2.9554,-.5381,.1097;3.503,-.7085,-.6621;3.5326,-.6067,.8758;-2.0111,-.2413,1.0822;-2.9491,.2934,1.249;-2.1081,-1.2689,1.4406;-1.1757,.2669,1.5696;-2.692,-.8991,-1.5675; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22140.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d, 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=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 1/5=1,8=7,11=1,14=-1,18=20,26=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 ts 1 2 3 4 5 6 7 8 9 10 11 12 13 12 14 16 1 1 16 1 1 12 1 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 3 3 3 4 6 6 9 9 9 2 9 13 3 4 5 12 6 7 8 10 11 12 1.1951 1.465 1.7042 2.4715 0.9786 0.9614 2.4518 1.7733 0.9616 0.9617 1.0925 1.0926 1.0925 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 9 1 2 2 2 4 4 5 4 4 7 1 1 1 10 10 11 3 1 1 1 2 3 3 3 3 3 3 6 6 6 9 9 9 9 9 9 12 9 13 13 3 4 5 12 5 12 12 7 8 8 10 11 12 11 12 12 9 156.2281 78.734 125.0378 88.4436 111.2582 116.28 72.5508 106.0345 120.0647 126.1536 124.5588 122.1415 106.5542 109.6371 109.6171 105.8337 109.5055 111.1435 111.0355 116.9016 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 A21 A22 3 3 4 4 6 6 11 11 -1 -2 176.0538 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9271 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 9 13 2 2 2 13 13 13 1 1 1 2 2 5 5 12 12 2 4 5 1 10 11 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 9 9 9 2 2 9 9 9 9 9 9 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 3 3 10 11 12 10 11 12 4 5 12 7 8 7 8 7 8 9 9 9 3 3 3 0.6771 -179.4549 120.9584 -118.8073 1.0061 -58.8835 61.3508 -178.8358 115.2442 -123.2451 -0.9362 62.9859 -148.0191 -65.2444 83.7506 143.2187 -67.7863 2.0103 -102.8933 112.2007 -2.0147 -120.9756 116.8641 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 1.00e-07 1.00e-06 68 100 0.10000e-02 0.10000e-05 F 13 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= 135 RedAO= T EigKep= 8.42D-05 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Berny optimization. saddle point Step number 40 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.09509 0.00032 0.00038 0.00167 0.00220 0.00275 0.00290 0.00422 0.00642 0.01008 0.01249 0.01649 0.01837 0.01949 0.03579 0.03911 0.04046 0.05209 0.06798 0.08510 0.10142 0.10296 0.11422 0.21833 0.27951 0.33458 0.35199 0.35508 0.49851 0.55715 0.56287 0.56658 0.97877 7.276369091e-11 0.00000000e+00 Linear search 1 2 0.00026447 0.00000008 0.00000007 0.00000001 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 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.26878 2.76520 2.31215 4.10379 1.86368 1.82082 5.46466 3.22757 1.81760 1.81792 2.06425 2.06426 2.06740 2.79394 1.20902 2.28022 1.72737 1.90874 1.93729 1.22098 1.86133 2.11062 2.25912 2.19422 2.13052 1.86352 1.91546 1.91443 1.84793 1.91965 1.93197 1.93318 1.83444 3.06864 3.16393 0.00301 -3.13817 2.09629 -2.07604 0.01057 -1.04581 1.06505 -3.13153 2.03363 -2.20063 -0.00586 1.04088 -2.58398 -1.07367 1.58467 2.37844 -1.24641 0.01312 -1.75172 1.77898 -0.01193 -2.08676 2.06231 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00003 -0.00007 0.00000 0.00000 -0.00028 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00005 -0.00013 0.00005 -0.00008 -0.00028 0.00041 0.00006 0.00004 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00004 0.00014 0.00003 0.00011 0.00000 -0.00059 -0.00058 -0.00057 -0.00044 -0.00044 -0.00042 -0.00012 -0.00033 0.00015 -0.00070 -0.00047 -0.00045 -0.00022 -0.00068 -0.00045 -0.00043 -0.00047 -0.00065 0.00043 0.00046 0.00045 0.00000 0.00000 0.00003 -0.00007 0.00000 0.00000 -0.00028 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00005 -0.00013 0.00005 -0.00008 -0.00028 0.00041 0.00006 0.00004 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00004 0.00014 0.00003 0.00011 0.00000 -0.00059 -0.00058 -0.00057 -0.00044 -0.00044 -0.00042 -0.00012 -0.00033 0.00015 -0.00070 -0.00047 -0.00045 -0.00022 -0.00068 -0.00045 -0.00043 -0.00047 -0.00065 0.00043 0.00046 0.00045 2.26878 2.76520 2.31218 4.10372 1.86368 1.82082 5.46438 3.22756 1.81760 1.81792 2.06425 2.06425 2.06740 2.79394 1.20902 2.28023 1.72732 1.90869 1.93716 1.22103 1.86125 2.11034 2.25953 2.19428 2.13055 1.86353 1.91545 1.91445 1.84791 1.91965 1.93197 1.93319 1.83447 3.06878 3.16397 0.00312 -3.13818 2.09570 -2.07662 0.01000 -1.04625 1.06462 -3.13195 2.03350 -2.20096 -0.00570 1.04017 -2.58445 -1.07412 1.58445 2.37776 -1.24686 0.01269 -1.75219 1.77833 -0.01151 -2.08631 2.06276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000859 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.177954e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 3 3 3 4 6 6 9 9 9 2 9 13 3 4 5 12 6 7 8 10 11 12 1.2006 1.4633 1.2235 2.1716 0.9862 0.9635 2.8918 1.708 0.9618 0.962 1.0924 1.0924 1.094 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 9 1 2 2 2 4 4 5 4 4 7 1 1 1 10 10 11 3 1 1 1 2 3 3 3 3 3 3 6 6 6 9 9 9 9 9 9 12 9 13 13 3 4 5 12 5 12 12 7 8 8 10 11 12 11 12 12 9 160.0811 69.2718 130.6472 98.9711 109.3625 110.9987 69.9571 106.6464 120.9294 129.4379 125.7194 122.0697 106.7717 109.7475 109.6887 105.8788 109.9881 110.6938 110.7631 105.1056 -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 A21 3 4 6 11 -1 175.82 -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 9 13 2 2 2 13 13 13 1 1 1 2 2 5 5 12 12 2 4 5 1 10 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 9 9 2 2 9 9 9 9 9 9 3 3 3 6 6 6 6 6 6 12 12 12 12 12 3 3 10 11 12 10 11 12 4 5 12 7 8 7 8 7 8 9 9 9 3 3 0.1725 -179.8041 120.1084 -118.9482 0.6056 -59.9204 61.023 -179.4232 116.5181 -126.0866 -0.3355 59.6379 -148.0509 -61.5165 90.7948 136.2745 -71.4143 0.7517 -100.3662 101.9283 -0.6837 -119.5626 -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 Grimme-D2 -0.0036610783 0 0 0 0 0 0 0 0 0 0 0 0 0 70.02690000000001 AuxInfo=1/0/N:1;9;2;3;6;4;5;7;8;10;11;12;13/rA:13nC0N0O0H0H0O0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-1.6955,-.2472,-.3484;-1.0437,-.0266,-1.3255;.6717,.9947,.1314;1.5061,.4838,.1089;.9118,1.9042,-.0669;2.9554,-.5381,.1097;3.503,-.7085,-.6621;3.5326,-.6067,.8758;-2.0111,-.2413,1.0822;-2.9491,.2934,1.249;-2.1081,-1.2689,1.4407;-1.1757,.2669,1.5696;-2.692,-.8991,-1.5675; 0.000000 1.195118 0.000000 2.715888 2.471474 0.000000 3.315712 2.969806 0.978624 0.000000 3.392018 3.022651 0.961372 1.549737 0.000000 4.682450 4.279494 2.750443 1.773315 3.189409 0.000000 5.228381 4.645181 3.398042 2.450246 3.727635 0.961551 0.000000 5.381550 5.111243 3.362035 2.425695 3.749944 0.961674 1.541536 0.000000 1.464961 2.603639 3.103071 3.720730 3.803515 5.069489 5.802251 5.559554 0.000000 2.101313 3.218928 3.853773 4.602774 4.385563 6.070657 6.803419 6.554573 1.092542 0.000000 2.101136 3.213701 3.816450 4.231809 4.632601 5.286262 6.018326 5.707467 1.092641 1.784571 0.000000 2.052603 2.912989 2.451809 3.061562 3.117171 4.454841 5.274725 4.838703 1.092548 1.802339 1.801255 0.000000 1.704181 1.880624 4.217478 4.727280 4.806046 5.902235 6.263743 6.693349 2.813713 3.069342 3.086485 3.674237 0.000000 6.3550604 1.5573375 1.4625321 -1.28749 -1.26793 -1.25508 -1.07106 -0.80778 -0.77663 -0.77249 -0.77091 -0.74285 -0.71391 -0.68197 -0.65338 -0.64930 -0.61183 -0.55169 -0.54925 -0.28694 -0.15936 -0.13990 -0.06270 -0.03579 -0.02969 -0.02245 -0.00234 0.00844 0.01219 0.01372 0.03423 0.06299 0.07146 0.07890 0.09377 0.11104 0.12107 0.12855 0.12969 0.14638 0.15967 0.17615 0.18619 0.19243 0.21072 0.21928 0.24859 0.25139 0.27566 0.30718 0.40319 0.53014 0.54009 0.58171 0.58822 0.61136 0.62556 0.75746 0.79996 0.81508 0.86143 0.86728 0.90387 0.90514 0.94590 0.97848 0.99453 1.00694 1.04025 1.05622 1.07100 1.08605 1.11750 1.14875 1.16711 1.18328 1.21875 1.23726 1.29377 1.34661 1.39198 1.44402 1.45742 1.47599 1.52517 1.55394 1.57329 1.57995 1.61958 1.70661 1.73008 1.75979 1.83791 1.84975 1.92081 1.95641 1.98858 1.99041 2.05445 2.18282 2.18998 2.19182 2.21457 2.22512 2.31389 2.34111 2.45887 2.47636 2.52365 2.54240 2.56427 2.57806 2.59605 2.61130 2.64241 2.66098 2.81032 2.82407 2.97294 2.98662 2.99700 3.19258 3.29340 3.31110 3.31383 3.37380 3.47226 3.59709 3.93143 4.08491 4.11453 4.26497 4.49707 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C N O H H O H H C H H H H 0.167355 0.098276 -0.803619 0.465086 0.401923 -0.785565 0.401631 0.402251 -0.509027 0.254262 0.255084 0.297138 0.355204 1.00000 -3.7854 -1.5017 -0.3330 4.0860 12.8864 -24.4823 -22.5154 4.1938 2.9201 1.4823 24.2568 -13.1119 -11.1450 4.1938 2.9201 1.4823 37.8987 10.2283 2.2221 3.6110 -26.1070 -7.8112 -4.2619 -7.1694 -1.6552 -6.4256 -250.9306 -70.4914 -144.5412 -33.3972 43.2703 16.7400 -2.2513 13.0178 5.5801 -111.9795 -68.5006 -36.2181 19.6604 1.1111 6.6608 0 0 0 0 0 0 0 0 0 0 0 0 0 70.02690000000001 AuxInfo=1/0/N:1;9;2;3;6;4;5;7;8;10;11;12;13/rA:13nC0N0O0H0H0O0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-1.6094,-.2354,-.2224;-.8344,.0053,-1.1071;.7055,1.0037,.054;1.5383,.4768,.0141;.9091,1.8701,-.3152;2.9226,-.5235,.0195;3.4206,-.7973,-.7565;3.5321,-.5481,.7634;-2.1911,-.2937,1.1191;-3.1525,.2249,1.1273;-2.3266,-1.336,1.4165;-1.4758,.2078,1.7776;-2.0329,-.6484,-1.2934; 0.000000 1.200588 0.000000 2.640176 2.171632 0.000000 3.235894 2.666223 0.986215 0.000000 3.283980 2.672831 0.963536 1.563793 0.000000 4.547600 3.957743 2.692393 1.707959 3.145722 0.000000 5.089395 4.344168 3.357382 2.400083 3.690165 0.961832 0.000000 5.244475 4.782360 3.301651 2.363754 3.727095 0.962001 1.544203 0.000000 1.463279 2.624117 3.347855 3.965226 4.043567 5.235662 5.938245 5.739906 0.000000 2.101084 3.227146 4.079569 4.827629 4.613469 6.220475 6.913693 6.738980 1.092352 0.000000 2.100353 3.224028 4.064982 4.493322 4.873119 5.492309 6.167802 5.947358 1.092358 1.789480 0.000000 2.052819 2.962066 2.891775 3.502377 3.582003 4.792828 5.604100 5.165120 1.094020 1.798531 1.799288 0.000000 1.223537 1.377903 3.470413 3.965993 3.994371 5.128035 5.481922 5.933801 2.443507 2.806365 2.811147 3.236415 0.000000 7.1972648 1.5699013 1.5056782 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= 135 135 135 135 135 MxSgAt= 13 MxSgA2= 13. 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= 135 RedAO= T EigKep= 7.86D-05 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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= 135 135 135 135 135 MxSgAt= 13 MxSgA2= 13. 1 Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111 Direct CPHF calculation. 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= 2952789747 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=85543540. 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 36 vectors produced by pass 0 Test12= 5.70D-15 2.38D-09 XBig12= 1.27D-01 1.50D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.70D-15 2.38D-09 XBig12= 1.89D-02 8.14D-02. 36 vectors produced by pass 2 Test12= 5.70D-15 2.38D-09 XBig12= 6.90D-04 7.40D-03. 36 vectors produced by pass 3 Test12= 5.70D-15 2.38D-09 XBig12= 1.17D-05 6.53D-04. 36 vectors produced by pass 4 Test12= 5.70D-15 2.38D-09 XBig12= 9.63D-08 4.30D-05. 36 vectors produced by pass 5 Test12= 5.70D-15 2.38D-09 XBig12= 4.59D-10 3.32D-06. 28 vectors produced by pass 6 Test12= 5.70D-15 2.38D-09 XBig12= 1.70D-12 2.45D-07. 4 vectors produced by pass 7 Test12= 5.70D-15 2.38D-09 XBig12= 8.76D-15 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 Solved reduced A of dimension 248 with 36 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 66.488 15.459 42.889 5.151 5.106 57.001 -1.48929611e+00 -5.90811689e-01 -1.31011524e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 6 7 8 1 1 8 1 1 6 1 1 1 1 -0.026143012 -0.014276696 -0.007434919 -0.018052658 -0.011521946 -0.019803778 -0.005233883 -0.002049750 -0.000318350 0.002134684 -0.002896183 -0.001103417 -0.000934320 0.001221292 -0.001644567 -0.001088445 0.001047950 0.000211360 -0.000023846 -0.000117012 -0.000196847 0.000079304 -0.000126248 0.000088269 -0.007614055 -0.004338654 -0.003349784 0.000428388 0.000695112 0.000419747 0.000776602 0.000038531 0.000455603 0.001858247 0.000792640 -0.001376410 0.053812994 0.031530964 0.034053093 0.053812994 0.013389667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -285.798222557343 -285.798225612823 -0.000003055480 -285.798225780461 -0.000000167638 -285.798225786030 -0.000000005569 -285.798225786538 -0.000000000509 -285.798225786607 -0.000000000069 -285.798225786622 -0.000000000015 -285.798225786625 -0.000000000003 -285.798225787 8 2.832138859239e+02 -1.003488589033e+03 2.631116657999e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=85614921. IVT= 75681 IEndB= 75681 NGot= 2952790016 MDV= 2868432756 LenX= 2868432756 LenY= 2868414090 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT3679S 2024-12-16T17:28:28.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 C N O O C 0.522559 0.098276 0.063390 0.018317 0.297457 1.00000 -1.32631 -1.27919 -1.26526 -1.07828 -0.84806 -0.80395 -0.78690 -0.78076 -0.75064 -0.72921 -0.69813 -0.66426 -0.66075 -0.61905 -0.56209 -0.55890 -0.20741 -0.15056 -0.09981 -0.05504 -0.03840 -0.02951 -0.01060 -0.00279 0.00881 0.01103 0.01560 0.03551 0.06341 0.07342 0.07733 0.08922 0.10565 0.11707 0.12235 0.12723 0.13699 0.16005 0.16806 0.18009 0.19443 0.20188 0.21878 0.23827 0.24542 0.27259 0.32065 0.39069 0.52031 0.53551 0.57479 0.59480 0.61519 0.64201 0.76672 0.79916 0.83562 0.84531 0.85324 0.89173 0.89830 0.94346 0.95814 0.97049 0.99633 1.02602 1.05154 1.05868 1.08330 1.11313 1.12676 1.14657 1.16819 1.21797 1.26040 1.27043 1.37079 1.41088 1.43340 1.44311 1.46650 1.51175 1.54945 1.55960 1.58308 1.63549 1.69714 1.74144 1.79607 1.91129 1.95103 1.95467 1.97073 1.98743 2.10869 2.15729 2.17032 2.17992 2.19910 2.22608 2.33070 2.41047 2.44545 2.46685 2.53230 2.54371 2.56642 2.57667 2.61310 2.62572 2.65026 2.70977 2.80900 2.81859 2.91503 2.95526 2.98411 3.09872 3.18854 3.28345 3.30163 3.30272 3.36869 3.46199 3.60806 3.95890 4.11407 4.18017 4.26361 4.55175 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C N O H H O H H C H H H H 0.251740 0.005883 -0.773376 0.483478 0.409347 -0.787193 0.403819 0.406835 -0.499292 0.260717 0.260566 0.280992 0.296484 1.00000 -9.73249966e-01 -4.38764249e-01 2.61652767e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4738 -1.1152 0.0665 2.7143 8.6933 -24.6932 -23.2242 1.6733 -1.9738 -0.3571 21.7680 -11.6185 -10.1495 1.6733 -1.9738 -0.3571 50.1561 9.0104 1.5624 5.1987 -20.3428 4.0132 0.0910 -4.5515 -3.5378 -0.7443 -294.8846 -70.1409 -125.1993 -59.8692 19.4473 11.8297 -2.5862 24.7810 6.9519 -114.1658 -84.4359 -33.7053 8.4140 1.6401 -0.8751 0 -285.7982258 8.143E-9 3.732E-6 16.1839884,-8.6380884,-7.5459,1.2440742,-1.4675024,-0.2654915 C01 [X(C2H8N1O2)] -1.0081057 -0.4455555 -0.0156846 0.000008100 0.000002826 0.000005339 -0.000002740 0.000007149 0.000000270 -0.000005753 -0.000001188 0.000006879 -0.000000299 0.000002890 -0.000001131 0.000003788 -0.000001852 0.000004537 0.000001431 0.000000075 -0.000004199 -0.000002310 0.000001748 -0.000006764 -0.000000400 -0.000002891 -0.000004517 -0.000003425 -0.000002572 0.000001289 0.000000934 -0.000002179 0.000004398 -0.000000043 -0.000003478 -0.000002487 0.000003671 -0.000004653 0.000001280 -0.000002955 0.000004124 -0.000004895 70.02690000000001 AuxInfo=1/0/N:1;9;2;3;6;4;5;7;8;10;11;12;13/rA:13nC0N0O0H0H0O0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-1.6094,-.2354,-.2224;-.8344,.0053,-1.1071;.7055,1.0037,.054;1.5383,.4768,.0141;.9091,1.8701,-.3152;2.9226,-.5235,.0195;3.4206,-.7973,-.7565;3.5321,-.5481,.7634;-2.1911,-.2937,1.1191;-3.1525,.2249,1.1273;-2.3266,-1.336,1.4165;-1.4758,.2078,1.7776;-2.0329,-.6484,-1.2934; Gaussian 09 GINC-KIMIK2169 EGARCIAP ts 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 70.02690000000001 AuxInfo=1/0/N:1;9;2;3;6;4;5;7;8;10;11;12;13/rA:13nC0N0O0H0H0O0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-1.6094,-.2354,-.2224;-.8344,.0053,-1.1071;.7055,1.0037,.054;1.5383,.4768,.0141;.9091,1.8701,-.3152;2.9226,-.5235,.0195;3.4206,-.7973,-.7565;3.5321,-.5481,.7634;-2.1911,-.2937,1.1191;-3.1525,.2249,1.1273;-2.3266,-1.336,1.4165;-1.4758,.2078,1.7776;-2.0329,-.6484,-1.2934; ts Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 12 14 16 1 1 16 1 1 12 1 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -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-22141.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 3 3 3 4 6 6 9 9 9 2 9 13 3 4 5 12 6 7 8 10 11 12 1.2006 1.4633 1.2235 2.1716 0.9862 0.9635 2.8918 1.708 0.9618 0.962 1.0924 1.0924 1.094 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 9 1 2 2 2 4 4 5 4 4 7 1 1 1 10 10 11 3 1 1 1 2 3 3 3 3 3 3 6 6 6 9 9 9 9 9 9 12 9 13 13 3 4 5 12 5 12 12 7 8 8 10 11 12 11 12 12 9 160.0811 69.2718 130.6472 98.9711 109.3625 110.9987 69.9571 106.6464 120.9294 129.4379 125.7194 122.0697 106.7717 109.7475 109.6887 105.8788 109.9881 110.6938 110.7631 105.1056 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 A21 A22 3 3 4 4 6 6 11 11 -1 -2 175.82 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.2801 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 9 13 2 2 2 13 13 13 1 1 1 2 2 5 5 12 12 2 4 5 1 10 11 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 9 9 9 2 2 9 9 9 9 9 9 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 3 3 10 11 12 10 11 12 4 5 12 7 8 7 8 7 8 9 9 9 3 3 3 0.1725 -179.8041 120.1084 -118.9482 0.6056 -59.9204 61.023 -179.4232 116.5181 -126.0866 -0.3355 59.6379 -148.0509 -61.5165 90.7948 136.2745 -71.4143 0.7517 -100.3662 101.9283 -0.6837 -119.5626 118.1618 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. saddle point 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. -0.07308 0.00033 0.00048 0.00167 0.00234 0.00295 0.00311 0.00566 0.00704 0.01205 0.01419 0.01906 0.02069 0.02145 0.04061 0.04468 0.05082 0.05923 0.07133 0.08510 0.09965 0.10270 0.12071 0.26041 0.28505 0.33636 0.35295 0.35581 0.47466 0.55439 0.55603 0.56515 0.91049 A2 R4 R3 A1 A3 1 -0.59083 0.49516 0.34503 0.33823 0.25260 A4 A16 R1 R8 R7 Angle between quadratic step and forces= 80.74 degrees. 1 2 0.00029518 0.00000010 0.00000008 0.00000001 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 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.26878 2.76520 2.31215 4.10379 1.86368 1.82082 5.46466 3.22757 1.81760 1.81792 2.06425 2.06426 2.06740 2.79394 1.20902 2.28022 1.72737 1.90874 1.93729 1.22098 1.86133 2.11062 2.25912 2.19422 2.13052 1.86352 1.91546 1.91443 1.84793 1.91965 1.93197 1.93318 1.83444 3.06864 3.16393 0.00301 -3.13817 2.09629 -2.07604 0.01057 -1.04581 1.06505 -3.13153 2.03363 -2.20063 -0.00586 1.04088 -2.58398 -1.07367 1.58467 2.37844 -1.24641 0.01312 -1.75172 1.77898 -0.01193 -2.08676 2.06231 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00003 -0.00005 0.00000 0.00000 -0.00018 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00011 0.00003 -0.00007 -0.00026 0.00037 0.00006 0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00013 0.00004 0.00011 -0.00002 -0.00064 -0.00063 -0.00062 -0.00048 -0.00048 -0.00047 -0.00010 -0.00025 0.00018 -0.00074 -0.00051 -0.00056 -0.00032 -0.00072 -0.00048 -0.00049 -0.00058 -0.00069 0.00048 0.00051 0.00050 0.00000 0.00000 0.00003 -0.00005 0.00000 0.00000 -0.00018 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00011 0.00003 -0.00007 -0.00026 0.00037 0.00006 0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00013 0.00004 0.00011 -0.00002 -0.00064 -0.00063 -0.00062 -0.00048 -0.00048 -0.00047 -0.00010 -0.00025 0.00018 -0.00074 -0.00051 -0.00056 -0.00032 -0.00072 -0.00048 -0.00049 -0.00058 -0.00069 0.00048 0.00051 0.00050 2.26878 2.76520 2.31218 4.10374 1.86368 1.82082 5.46449 3.22756 1.81760 1.81792 2.06425 2.06425 2.06740 2.79394 1.20902 2.28023 1.72735 1.90874 1.93718 1.22101 1.86126 2.11036 2.25949 2.19428 2.13055 1.86354 1.91544 1.91445 1.84791 1.91965 1.93197 1.93319 1.83447 3.06877 3.16397 0.00312 -3.13819 2.09565 -2.07667 0.00995 -1.04629 1.06457 -3.13199 2.03353 -2.20087 -0.00568 1.04013 -2.58449 -1.07422 1.58434 2.37772 -1.24690 0.01263 -1.75230 1.77829 -0.01145 -2.08625 2.06281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000989 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.997237e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 3 3 3 4 6 6 9 9 9 2 9 13 3 4 5 12 6 7 8 10 11 12 1.2006 1.4633 1.2235 2.1716 0.9862 0.9635 2.8918 1.708 0.9618 0.962 1.0924 1.0924 1.094 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 9 1 2 2 2 4 4 5 4 4 7 1 1 1 10 10 11 3 1 1 1 2 3 3 3 3 3 3 6 6 6 9 9 9 9 9 9 12 9 13 13 3 4 5 12 5 12 12 7 8 8 10 11 12 11 12 12 9 160.0811 69.2718 130.6472 98.9711 109.3625 110.9987 69.9571 106.6464 120.9294 129.4379 125.7194 122.0697 106.7717 109.7475 109.6887 105.8788 109.9881 110.6938 110.7631 105.1056 -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 A21 3 4 6 11 -1 175.82 -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 9 13 2 2 2 13 13 13 1 1 1 2 2 5 5 12 12 2 4 5 1 10 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 9 9 2 2 9 9 9 9 9 9 3 3 3 6 6 6 6 6 6 12 12 12 12 12 3 3 10 11 12 10 11 12 4 5 12 7 8 7 8 7 8 9 9 9 3 3 0.1725 -179.8041 120.1084 -118.9482 0.6056 -59.9204 61.023 -179.4232 116.5181 -126.0866 -0.3355 59.6379 -148.0509 -61.5165 90.7948 136.2745 -71.4143 0.7517 -100.3662 101.9283 -0.6837 -119.5626 -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 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0036651852 0.000000 1.200588 0.000000 2.640176 2.171632 0.000000 3.235894 2.666223 0.986215 0.000000 3.283980 2.672831 0.963536 1.563793 0.000000 4.547600 3.957743 2.692393 1.707959 3.145722 0.000000 5.089395 4.344168 3.357382 2.400083 3.690165 0.961832 0.000000 5.244475 4.782360 3.301651 2.363754 3.727095 0.962001 1.544203 0.000000 1.463279 2.624117 3.347855 3.965226 4.043567 5.235662 5.938245 5.739906 0.000000 2.101084 3.227146 4.079569 4.827629 4.613469 6.220475 6.913693 6.738980 1.092352 0.000000 2.100353 3.224028 4.064982 4.493322 4.873119 5.492309 6.167802 5.947358 1.092358 1.789480 0.000000 2.052819 2.962066 2.891775 3.502377 3.582003 4.792828 5.604100 5.165120 1.094020 1.798531 1.799288 0.000000 1.223537 1.377903 3.470413 3.965993 3.994371 5.128035 5.481922 5.933801 2.443507 2.806365 2.811147 3.236415 0.000000 7.1972648 1.5699013 1.5056782 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= 135 RedAO= T EigKep= 7.86D-05 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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= 135 135 135 135 135 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -285.798225786628 -285.798225787 1 2.832138857915e+02 -1.003488587736e+03 2.631116646355e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=85614921. IVT= 75681 IEndB= 75681 NGot= 2952790016 MDV= 2868432756 LenX= 2868432756 LenY= 2868414090 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2952789747 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=85543540. 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.70D-15 2.38D-09 XBig12= 2.36D+01 2.52D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.70D-15 2.38D-09 XBig12= 3.14D+00 4.18D-01. 39 vectors produced by pass 2 Test12= 5.70D-15 2.38D-09 XBig12= 6.86D-02 3.64D-02. 39 vectors produced by pass 3 Test12= 5.70D-15 2.38D-09 XBig12= 7.97D-04 5.13D-03. 39 vectors produced by pass 4 Test12= 5.70D-15 2.38D-09 XBig12= 4.59D-06 3.62D-04. 39 vectors produced by pass 5 Test12= 5.70D-15 2.38D-09 XBig12= 1.90D-08 2.06D-05. 21 vectors produced by pass 6 Test12= 5.70D-15 2.38D-09 XBig12= 9.42D-11 1.36D-06. 3 vectors produced by pass 7 Test12= 5.70D-15 2.38D-09 XBig12= 4.20D-13 9.71D-08. 2 vectors produced by pass 8 Test12= 5.70D-15 2.38D-09 XBig12= 2.91D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 260 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 58.361 8.640 37.430 -2.366 0.733 43.523 55.288 8.751 38.930 -3.369 0.769 48.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT385.300S 2024-12-16T17:29:01.000 -1.32631 -1.27919 -1.26526 -1.07828 -0.84806 -0.80395 -0.78690 -0.78076 -0.75064 -0.72921 -0.69813 -0.66426 -0.66075 -0.61905 -0.56209 -0.55890 -0.20741 -0.15056 -0.09981 -0.05504 -0.03840 -0.02951 -0.01060 -0.00279 0.00881 0.01103 0.01560 0.03551 0.06341 0.07342 0.07733 0.08922 0.10565 0.11707 0.12235 0.12723 0.13699 0.16005 0.16806 0.18009 0.19443 0.20188 0.21878 0.23827 0.24542 0.27259 0.32065 0.39069 0.52031 0.53551 0.57479 0.59480 0.61519 0.64201 0.76672 0.79916 0.83562 0.84531 0.85324 0.89173 0.89830 0.94346 0.95814 0.97049 0.99633 1.02602 1.05154 1.05868 1.08330 1.11313 1.12676 1.14657 1.16819 1.21797 1.26040 1.27043 1.37079 1.41088 1.43340 1.44311 1.46650 1.51175 1.54945 1.55960 1.58308 1.63549 1.69714 1.74144 1.79607 1.91129 1.95103 1.95467 1.97073 1.98743 2.10869 2.15729 2.17032 2.17992 2.19910 2.22608 2.33070 2.41047 2.44545 2.46685 2.53230 2.54371 2.56642 2.57667 2.61310 2.62572 2.65026 2.70977 2.80900 2.81859 2.91503 2.95526 2.98411 3.09872 3.18854 3.28345 3.30163 3.30272 3.36869 3.46199 3.60806 3.95890 4.11407 4.18017 4.26361 4.55175 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C N O H H O H H C H H H H 0.251739 0.005883 -0.773376 0.483478 0.409347 -0.787193 0.403819 0.406835 -0.499292 0.260717 0.260566 0.280992 0.296484 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 C N O O C 0.548223 0.005883 0.119449 0.023461 0.302983 1.00000 -9.73249911e-01 -4.38764091e-01 2.61654559e-02 5.83607404e+01 8.63970988e+00 3.74295384e+01 -2.36594291e+00 7.33344170e-01 4.35234156e+01 -784.1046 -35.1827 -0.0005 0.0004 0.0012 1.3712 5.5139 36.4374 51.1426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -784.1016 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