Gaussian 09 GINC-KIMIK2021 CBGUSER 000237779 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:19,20,13,14,15,16,9,10,17,18,5,6,11,12,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:32OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1;s2;s5s7;s6s8;s3s7;s4s8;s5;s6;s11s13;s12s14;s1s3;s2s4;s17;s18;s9;s10;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12242.inp" -scrdir="/scratch/" chk=000237779.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 000237779 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 16 17 18 19 19 19 20 20 20 7 17 8 18 11 17 12 18 6 9 13 10 14 9 11 10 12 21 22 15 16 15 23 16 24 25 26 19 20 27 28 29 30 31 32 1.3933 1.4405 1.3933 1.4405 1.4209 1.3186 1.4209 1.3186 1.4821 1.4021 1.4156 1.4021 1.4156 1.3883 1.4323 1.3883 1.4323 1.0868 1.0868 1.397 1.397 1.3939 1.0911 1.3939 1.0911 1.0892 1.0892 1.4657 1.4657 1.104 1.104 1.1052 1.104 1.1052 1.104 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 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 8 11 12 6 6 9 5 5 10 1 1 9 2 2 10 5 5 7 6 6 8 3 3 7 4 4 8 5 5 15 6 6 16 11 11 13 12 12 14 1 1 3 2 2 4 17 17 17 27 27 28 18 18 18 30 30 31 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 17 18 9 13 13 10 14 14 9 11 11 10 12 12 7 21 21 8 22 22 7 15 15 8 16 16 15 23 23 16 24 24 13 25 25 14 26 26 3 19 19 4 20 20 27 28 29 28 29 29 30 31 32 31 32 32 103.9671 103.9671 106.2017 106.2017 119.2116 119.1603 121.6281 119.2117 119.1603 121.6281 128.1662 108.3224 123.5114 128.1662 108.3224 123.5114 115.733 122.3358 121.9293 115.733 122.3357 121.9293 107.9708 132.3698 119.6594 107.9708 132.3698 119.6595 122.0521 118.651 119.2956 122.0521 118.651 119.2956 117.4156 120.6226 121.9617 117.4157 120.6227 121.9617 113.538 113.8588 132.6032 113.5381 113.8588 132.6031 111.5397 111.5503 111.2574 107.0253 107.6205 107.6235 111.5503 111.2573 111.5398 107.6236 107.0255 107.6203 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|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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 7 7 18 18 8 8 17 17 11 11 18 18 12 12 9 9 13 13 6 6 13 13 6 6 9 9 5 5 14 14 5 5 10 10 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 3 3 7 7 4 4 8 8 5 5 23 23 6 6 24 24 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 7 7 17 17 8 8 18 18 11 11 17 17 12 12 18 18 6 6 6 6 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 9 11 3 19 10 12 4 20 7 15 1 19 8 16 2 20 10 14 10 14 7 21 7 21 15 23 15 23 8 22 8 22 16 24 16 24 5 21 5 21 3 15 3 15 6 22 6 22 4 16 4 16 13 25 13 25 14 26 14 26 11 25 11 25 12 26 12 26 27 28 29 27 28 29 30 31 32 30 31 32 179.9758 -0.0095 -0.0028 179.9967 179.9759 -0.0096 -0.003 179.9967 -0.0192 179.9779 0.0138 -179.9856 -0.0196 179.9777 0.0142 -179.9854 121.3577 -58.6539 -58.6538 121.3345 -179.9096 -0.4114 0.1022 179.6004 -179.9365 -0.3598 0.0517 179.6284 -179.9098 -0.4116 0.1021 179.6004 -179.9364 -0.3598 0.0517 179.6283 179.8719 0.3714 -0.1449 -179.6453 0.018 -179.9795 -179.9682 0.0343 179.8718 0.3713 -0.1448 -179.6453 0.0183 -179.9794 -179.968 0.0343 -179.875 0.1217 0.1218 -179.8815 -179.8753 0.1217 0.1217 -179.8812 -0.1644 179.8389 -179.7384 0.2649 -0.1644 179.8386 -179.7383 0.2647 -59.8407 59.784 179.9771 120.1586 -120.2167 -0.0235 59.7819 179.9751 -59.843 -120.2185 -0.0253 120.1566 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|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|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-06 183 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 8615 LenP2D= 28143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.80D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00767 0.01216 0.01219 0.01530 0.01530 0.01660 0.01673 0.01695 0.01815 0.01825 0.01901 0.01941 0.01956 0.01987 0.01996 0.02036 0.02040 0.02053 0.02141 0.02150 0.02154 0.02156 0.02161 0.02181 0.02751 0.07551 0.07554 0.07683 0.07684 0.12213 0.15517 0.15986 0.15991 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16005 0.16165 0.20128 0.22342 0.22447 0.23490 0.23522 0.24636 0.24671 0.24998 0.25000 0.25000 0.25000 0.25000 0.25404 0.28580 0.32929 0.33109 0.33205 0.33242 0.33245 0.33247 0.33502 0.34682 0.34698 0.34910 0.34939 0.35114 0.35183 0.35599 0.35741 0.36254 0.36626 0.37504 0.38869 0.41082 0.41617 0.42085 0.42384 0.42394 0.42669 0.44939 0.45371 0.45417 0.45687 0.45885 0.46437 0.47234 0.51313 0.58766 0.59524 RFO step: Lambda=-7.04383182D-07. 1 2 0.00071824 0.00000084 0.00000048 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.67280 2.72918 2.67280 2.72918 2.69080 2.49933 2.69080 2.49933 2.81938 2.69082 2.70816 2.69082 2.70816 2.63784 2.68870 2.63784 2.68870 2.06530 2.06530 2.66275 2.66275 2.66305 2.06920 2.66305 2.06920 2.06599 2.06599 2.81185 2.81185 2.08745 2.08743 2.07865 2.08743 2.07865 2.08745 1.80779 1.80779 1.83977 1.83977 2.09707 2.09926 2.08686 2.09707 2.09926 2.08686 2.23857 1.87914 2.16540 2.23857 1.87914 2.16540 2.03795 2.12092 2.12364 2.03795 2.12092 2.12364 1.90730 2.29301 2.08288 1.90730 2.29301 2.08288 2.14030 2.06993 2.07241 2.14030 2.06993 2.07241 2.05298 2.10936 2.12078 2.05298 2.10936 2.12078 1.99077 2.03004 2.26238 1.99077 2.03004 2.26238 1.93726 1.93740 1.90408 1.87447 1.90505 1.90501 1.93740 1.90408 1.93726 1.90501 1.87447 1.90505 -3.13329 -0.00523 0.00330 -3.13880 -3.13330 -0.00523 0.00331 -3.13879 -0.00351 3.13565 0.00009 -3.14092 -0.00350 3.13566 0.00007 -3.14093 2.54361 -0.59469 -0.59469 2.55020 -3.13945 -0.03680 -0.00112 3.10153 3.13533 -0.04223 -0.00299 3.10264 -3.13945 -0.03680 -0.00112 3.10153 3.13533 -0.04223 -0.00299 3.10264 3.13121 0.02862 0.00517 -3.09741 0.00564 -3.13387 3.13441 -0.00510 3.13121 0.02862 0.00517 -3.09741 0.00563 -3.13387 3.13441 -0.00510 -3.13822 0.01534 0.00075 -3.12888 -3.13822 0.01534 0.00075 -3.12888 0.00314 3.13268 -3.10245 0.02710 0.00314 3.13268 -3.10245 0.02710 -1.04130 1.04211 -3.14117 2.09970 -2.10008 -0.00017 1.04209 -3.14119 -1.04132 -2.10011 -0.00020 2.09967 0.00001 -0.00012 0.00001 -0.00012 -0.00003 0.00009 -0.00003 0.00009 -0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00009 0.00004 0.00009 0.00004 0.00007 0.00007 0.00011 0.00011 0.00015 0.00005 0.00015 0.00005 0.00003 0.00003 0.00005 0.00005 0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00009 0.00009 0.00000 0.00000 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00006 0.00001 -0.00007 0.00007 0.00001 -0.00007 0.00007 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00006 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00005 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 -0.00005 0.00007 -0.00002 -0.00005 0.00007 -0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00003 -0.00003 0.00001 0.00005 -0.00003 -0.00003 0.00004 0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00003 0.00001 0.00002 0.00004 0.00001 -0.00001 -0.00004 -0.00006 -0.00003 -0.00002 0.00001 0.00004 0.00001 -0.00001 -0.00004 -0.00006 -0.00003 -0.00002 0.00001 0.00004 0.00002 0.00000 -0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00007 0.00010 -0.00007 0.00010 -0.00006 -0.00005 -0.00006 -0.00005 0.00020 0.00003 0.00003 0.00003 0.00003 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00004 -0.00005 -0.00005 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00014 -0.00014 -0.00008 -0.00008 0.00001 0.00002 -0.00002 0.00001 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0.00043 0.00046 2.67275 2.72862 2.67275 2.72862 2.69072 2.49953 2.69072 2.49953 2.81915 2.69073 2.70813 2.69073 2.70813 2.63800 2.68891 2.63800 2.68891 2.06549 2.06549 2.66301 2.66301 2.66331 2.06935 2.66331 2.06935 2.06609 2.06609 2.81184 2.81184 2.08750 2.08751 2.07863 2.08751 2.07863 2.08750 1.80823 1.80823 1.83983 1.83983 2.09708 2.09917 2.08693 2.09708 2.09917 2.08693 2.23855 1.87882 2.16576 2.23855 1.87882 2.16576 2.03780 2.12120 2.12354 2.03780 2.12120 2.12355 1.90733 2.29341 2.08244 1.90733 2.29341 2.08244 2.14030 2.06984 2.07252 2.14030 2.06984 2.07252 2.05313 2.10951 2.12050 2.05313 2.10951 2.12050 1.99057 2.03022 2.26240 1.99057 2.03022 2.26240 1.93732 1.93747 1.90449 1.87435 1.90484 1.90479 1.93747 1.90449 1.93732 1.90479 1.87435 1.90484 -3.13277 -0.00314 0.00198 -3.13994 -3.13276 -0.00314 0.00196 -3.13994 -0.00212 3.13603 0.00006 -3.14116 -0.00213 3.13603 0.00008 -3.14115 2.54362 -0.59507 -0.59507 2.54943 -3.13983 -0.03600 -0.00112 3.10271 3.13599 -0.04099 -0.00272 3.10349 -3.13983 -0.03600 -0.00112 3.10271 3.13599 -0.04099 -0.00272 3.10349 3.13281 0.02903 0.00498 -3.09879 0.00339 -3.13524 3.13364 -0.00500 3.13281 0.02903 0.00498 -3.09879 0.00340 -3.13524 3.13364 -0.00499 -3.13695 0.01581 0.00092 -3.12950 -3.13695 0.01580 0.00092 -3.12950 0.00277 3.13313 -3.10338 0.02697 0.00277 3.13313 -3.10338 0.02697 -1.04107 1.04228 -3.14097 2.10015 -2.09969 0.00024 1.04225 -3.14099 -1.04109 -2.09971 0.00022 2.10013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000041 0.002947 0.000718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.243933e-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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 16 17 18 19 19 19 20 20 20 7 17 8 18 11 17 12 18 6 9 13 10 14 9 11 10 12 21 22 15 16 15 23 16 24 25 26 19 20 27 28 29 30 31 32 1.4144 1.4442 1.4144 1.4442 1.4239 1.3226 1.4239 1.3226 1.492 1.4239 1.4331 1.4239 1.4331 1.3959 1.4228 1.3959 1.4228 1.0929 1.0929 1.4091 1.4091 1.4092 1.095 1.4092 1.095 1.0933 1.0933 1.488 1.488 1.1046 1.1046 1.1 1.1046 1.1 1.1046 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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|-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 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 8 11 12 6 6 9 5 5 10 1 1 9 2 2 10 5 5 7 6 6 8 3 3 7 4 4 8 5 5 15 6 6 16 11 11 13 12 12 14 1 1 3 2 2 4 17 17 17 27 27 28 18 18 18 30 30 31 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 17 18 9 13 13 10 14 14 9 11 11 10 12 12 7 21 21 8 22 22 7 15 15 8 16 16 15 23 23 16 24 24 13 25 25 14 26 26 3 19 19 4 20 20 27 28 29 28 29 29 30 31 32 31 32 32 103.5786 103.5786 105.4112 105.4112 120.1531 120.2786 119.568 120.1531 120.2786 119.568 128.2606 107.6667 124.068 128.2606 107.6667 124.068 116.7658 121.5196 121.6757 116.7658 121.5196 121.6757 109.28 131.3799 119.34 109.28 131.3799 119.34 122.6303 118.5983 118.7402 122.6303 118.5983 118.7402 117.6271 120.8574 121.5118 117.6271 120.8574 121.5118 114.0625 116.3125 129.625 114.0625 116.3125 129.625 110.9969 111.0049 109.0959 107.3991 109.1514 109.149 111.0049 109.0959 110.9969 109.149 107.3991 109.1514 -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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0|-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 = 0.0001|-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|-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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 17 17 7 7 18 18 8 8 17 17 11 11 18 18 12 12 9 9 13 13 6 6 13 13 6 6 9 9 5 5 14 14 5 5 10 10 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 3 3 7 7 4 4 8 8 5 5 23 23 6 6 24 24 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 7 7 17 17 8 8 18 18 11 11 17 17 12 12 18 18 6 6 6 6 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 9 11 3 19 10 12 4 20 7 15 1 19 8 16 2 20 10 14 10 14 7 21 7 21 15 23 15 23 8 22 8 22 16 24 16 24 5 21 5 21 3 15 3 15 6 22 6 22 4 16 4 16 13 25 13 25 14 26 14 26 11 25 11 25 12 26 12 26 27 28 29 27 28 29 30 31 32 30 31 -179.5245 -0.2994 0.1889 -179.8398 -179.5249 -0.2998 0.1899 -179.8394 -0.2013 179.6597 0.0049 -179.9617 -0.2007 179.6603 0.0039 -179.9621 145.7383 -34.0731 -34.0731 146.1155 -179.8771 -2.1083 -0.0644 177.7045 179.641 -2.4195 -0.1716 177.768 -179.8771 -2.1083 -0.0644 177.7044 179.6409 -2.4195 -0.1715 177.7681 179.4051 1.64 0.2964 -177.4687 0.3229 -179.5576 179.5884 -0.2921 179.4051 1.64 0.2964 -177.4687 0.3228 -179.5576 179.5882 -0.2921 -179.8066 0.879 0.043 -179.2715 -179.8065 0.879 0.043 -179.2715 0.1797 179.4894 -177.757 1.5526 0.1797 179.4894 -177.7571 1.5526 -59.6622 59.7084 -179.9759 120.3038 -120.3256 -0.0099 59.7073 -179.977 -59.6633 -120.3274 -0.0116 -DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:19,20,13,14,15,16,9,10,17,18,5,6,11,12,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:32OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1;s2;s5s7;s6s8;s3s7;s4s8;s5;s6;s11s13;s12s14;s1s3;s2s4;s17;s18;s9;s10;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.383481 0.000000 2.308893 8.951303 0.000000 8.951306 2.308892 9.840717 0.000000 3.705544 4.980742 4.181009 5.661868 0.000000 4.980742 3.705544 5.661868 4.181008 1.482069 0.000000 1.393347 7.176303 2.307876 7.828986 2.362928 3.730374 0.000000 7.176304 1.393347 7.828985 2.307876 3.730374 2.362928 5.962247 0.000000 2.501872 5.972377 3.640085 6.481585 1.402096 2.488108 1.388275 4.710627 0.000000 5.972376 2.501872 6.481583 3.640084 2.488109 1.402096 4.710627 1.388274 3.560897 0.000000 2.290773 7.570515 1.420909 8.446986 2.788661 4.270102 1.432299 6.431944 2.484838 5.090389 0.000000 7.570517 2.290773 8.446986 1.420909 4.270102 2.788661 6.431945 1.432299 5.090390 2.484837 7.057967 0.000000 4.122340 5.494954 3.769504 6.451320 1.415574 2.498974 2.747559 4.399786 2.459952 3.099846 2.384892 5.124218 0.000000 5.494956 4.122340 6.451324 3.769504 2.498975 1.415575 4.399789 2.747560 3.099847 2.459952 5.124220 2.384892 3.582464 0.000000 3.605047 6.822432 2.577962 7.835684 2.457875 3.795874 2.446066 5.762355 2.890602 4.426199 1.396968 6.495228 1.393914 4.796449 0.000000 6.822435 3.605046 7.835687 2.577961 3.795875 2.457875 5.762358 2.446066 4.426200 2.890601 6.495230 1.396967 4.796448 1.393914 6.087587 0.000000 1.440524 9.327040 1.318609 10.061281 4.531163 5.948907 2.232809 8.159066 3.598834 6.866138 2.191636 8.664628 4.514420 6.587668 3.568847 7.959135 0.000000 9.327040 1.440523 10.061279 1.318608 5.948906 4.531162 8.159065 2.232808 6.866138 3.598833 8.664627 2.191635 6.587665 4.514419 7.959131 3.568846 10.364660 0.000000 2.435492 10.678588 2.550249 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2.730899 3.451448 5.013663 3.402830 4.037312 1.094975 5.033186 2.160744 6.112036 5.572240 7.321667 7.053762 2.288146 4.368319 4.513958 0.000000 4.472320 7.324079 2.914024 8.643540 3.486585 4.725393 3.443806 6.430087 3.989322 5.070785 2.181969 7.364511 2.188997 5.916946 1.093277 7.149142 4.124702 8.581607 5.457689 9.788233 5.081653 4.553223 2.507447 6.034186 0.000000 7.324079 4.472320 8.643539 2.914024 4.725394 3.486585 6.430087 3.443806 5.070785 3.989322 7.364511 2.181969 5.916946 2.188997 7.149142 1.093277 8.581609 4.124702 9.788235 5.457689 4.553223 5.081653 6.034186 2.507447 8.063532 0.000000 2.785880 11.199652 3.255685 11.740090 6.392823 7.722560 4.031138 9.982628 5.240750 8.754844 4.232159 10.354455 6.514575 8.179140 5.597183 9.518825 2.147591 12.143598 1.104629 13.535741 5.487324 8.709124 7.562087 7.621648 6.097865 10.012897 0.000000 2.786333 11.404764 3.255881 11.768809 6.396022 7.727843 4.029744 10.104762 5.242369 8.900581 4.232697 10.356499 6.517656 8.032870 5.599782 9.390500 2.147686 12.280012 1.104623 13.724071 5.500947 8.968798 7.557153 7.328792 6.097794 9.793563 1.780488 0.000000 3.411429 11.601355 2.691398 12.303158 6.666179 8.114884 4.364385 10.407153 5.739347 9.095764 4.035523 10.888946 6.445750 8.706683 5.273147 10.104389 2.120119 12.636415 1.099974 14.022086 6.248345 8.945759 7.403651 8.182208 5.499865 10.665791 1.796494 1.796461 0.000000 11.404757 2.786325 11.768797 3.255890 7.727833 6.396015 10.104753 4.029738 8.900574 5.242359 10.356486 4.232698 8.032857 6.517653 9.390486 5.599783 12.280001 2.147686 13.724060 1.104623 8.968794 5.500934 7.328777 7.557152 9.793547 6.097799 13.970427 14.106945 14.327875 0.000000 11.601361 3.411429 12.303158 2.691398 8.114884 6.666180 10.407156 4.364385 9.095768 5.739348 10.888946 4.035523 8.706679 6.445750 10.104386 5.273148 12.636417 2.120119 14.022089 1.099974 8.945767 6.248345 8.182201 7.403651 10.665785 5.499865 14.191111 14.327889 14.734966 1.796462 0.000000 11.199662 2.785887 11.740103 3.255676 7.722569 6.392830 9.982638 4.031144 8.754853 5.240760 10.354467 4.232158 8.179151 6.514577 9.518837 5.597181 12.143608 2.147591 13.535749 1.104629 8.709132 5.487337 7.621659 7.562089 10.012910 6.097860 13.642146 13.970446 14.191115 1.780488 1.796493 0.000000 1.4582614 0.1237935 0.1163784 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= 211 211 212 212 212 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 8568 LenP2D= 27952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.04D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 210 210 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -875.412986463697 -875.401774443680 0.011212020017 -875.624475763544 -0.222701319864 -875.667224760194 -0.042748996650 -875.716136755716 -0.048911995522 -875.719730405683 -0.003593649967 -875.720201474581 -0.000471068898 -875.720252672239 -0.000051197658 -875.720260627576 -0.000007955337 -875.720308146200 -0.000047518624 -875.720308460460 -0.000000314260 -875.720308409282 0.000000051178 -875.720308503324 -0.000000094042 -875.720308507347 -0.000000004023 -875.720308507725 -0.000000000378 -875.720308507683 0.000000000042 -875.720308507714 -0.000000000031 -875.720308508 17 8.721825815371e+02 -4.752260876020e+03 1.648181164576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.39699154e-06 4.33480502e-06 -3.68089845e-01 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002391979 -0.005258948 -0.003427012 0.002391678 0.005259228 -0.003427163 -0.005918782 0.005323151 0.002253829 0.005918739 -0.005324169 0.002253093 0.010433408 0.000239457 0.001583734 -0.010433131 -0.000240089 0.001584264 0.000360279 0.008546868 0.005408761 -0.000359915 -0.008547301 0.005408007 -0.006903795 -0.006213224 -0.001570107 0.006902955 0.006213894 -0.001570091 -0.006164702 -0.014694934 -0.008781182 0.006164762 0.014695341 -0.008780025 0.006774113 0.005632995 0.000946760 -0.006773835 -0.005632219 0.000946011 -0.009440178 0.008464955 0.002932248 0.009439727 -0.008465327 0.002932572 0.009788445 0.001221511 0.001823945 -0.009787473 -0.001220725 0.001824419 -0.020436200 0.000520556 -0.002270549 0.020436438 -0.000521078 -0.002269712 0.002586140 -0.003061098 -0.001791882 -0.002585986 0.003060897 -0.001791640 0.002214637 0.000898934 0.001282861 -0.002214786 -0.000899253 0.001282968 -0.000620279 0.002511932 0.001581509 0.000620319 -0.002511789 0.001581123 0.001491018 -0.000486096 -0.000694944 0.001386494 -0.001014227 0.000246763 0.003862653 -0.000019069 0.000475233 -0.001386602 0.001014088 0.000246565 -0.003863087 0.000019333 0.000475146 -0.001491076 0.000486404 -0.000695505 0.020436438 0.005729496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -875.727557521250 -875.727580790410 -0.000023269160 -875.727578152541 0.000002637868 -875.727581398893 -0.000003246352 -875.727581505895 -0.000000107003 -875.727581511469 -0.000000005574 -875.727581512106 -0.000000000637 -875.727581512199 -0.000000000093 -875.727581512208 -0.000000000009 -875.727581512 9 8.716434028937e+02 -4.728122764390e+03 1.636398725860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.835557 -18.835556 -14.013300 -14.013300 -10.004027 -10.004024 -9.972621 -9.972615 -9.946209 -9.946204 -9.933768 -9.933633 -9.924564 -9.924559 -9.921067 -9.921063 -9.917463 -9.917462 -9.916893 -9.916885 -1.031986 -1.031982 -0.860352 -0.860337 -0.803698 -0.784064 -0.730607 -0.711762 -0.695886 -0.693781 -0.672177 -0.642900 -0.580366 -0.580096 -0.561995 -0.554403 -0.541378 -0.523918 -0.483262 -0.468153 -0.462557 -0.457897 -0.431926 -0.430236 -0.429342 -0.408188 -0.407039 -0.400633 -0.387729 -0.381361 -0.376877 -0.376231 -0.373139 -0.372601 -0.357440 -0.351618 -0.333232 -0.331290 -0.322267 -0.313011 -0.310379 -0.301193 -0.291635 -0.241986 -0.241652 -0.239713 -0.229476 -0.228105 -0.202660 -0.082564 -0.060344 -0.041513 -0.037747 -0.020517 0.006925 0.055552 0.061171 0.078625 0.087396 0.089671 0.097219 0.100536 0.107844 0.121809 0.126514 0.131973 0.138068 0.138289 0.138603 0.146947 0.153957 0.155622 0.169598 0.169603 0.178261 0.180810 0.181574 0.187750 0.203221 0.216305 0.220608 0.230783 0.233266 0.242204 0.242732 0.251976 0.253631 0.261118 0.270091 0.289395 0.296805 0.300482 0.308282 0.310778 0.315435 0.324157 0.329435 0.331635 0.334963 0.335596 0.341928 0.350989 0.353619 0.368515 0.369899 0.375969 0.378655 0.383424 0.384100 0.386898 0.401623 0.408066 0.414023 0.416476 0.420613 0.425961 0.429161 0.439946 0.461933 0.463967 0.478632 0.479472 0.489294 0.500918 0.505335 0.518389 0.520658 0.537339 0.547954 0.564457 0.596205 0.605544 0.614898 0.619250 0.624243 0.626746 0.638827 0.640097 0.647557 0.680421 0.705417 0.707728 0.720943 0.760638 0.768950 0.790350 0.803708 0.806412 0.826983 0.860923 0.866610 0.880401 0.896278 0.901548 0.911421 0.917110 0.955342 0.972524 0.973468 1.006568 1.012464 1.047464 1.047792 1.050103 1.069097 1.074502 1.086558 1.098080 1.099207 1.163401 1.184834 1.198032 1.206204 1.245159 1.262353 1.293646 1.312704 1.337898 1.421487 1.427197 1.439353 1.451176 1.727284 1.740548 22.291196 22.406668 22.417754 22.430259 22.531001 22.552230 22.564943 22.602741 22.608627 22.614157 22.621570 22.686857 22.699405 22.710509 22.761067 22.784861 31.525813 31.528611 41.510492 41.514704 29.115531 29.115572 22.046178 22.046219 15.955617 15.955933 15.952374 15.953088 15.952304 15.952906 15.955680 15.953710 15.953320 15.953816 15.954473 15.954880 15.955156 15.955257 15.954283 15.955185 2.367396 2.367562 2.225435 2.225779 1.525479 1.578747 1.627462 1.550314 1.645118 1.641373 1.626207 1.751715 1.629265 1.678968 1.793326 1.598108 1.556795 1.815760 1.649564 1.582902 1.429837 1.519454 1.303817 1.248517 1.333655 1.265948 1.239242 1.557097 1.613717 1.288985 1.112254 1.340553 1.252183 1.218122 1.916767 1.516209 1.595048 1.306857 1.908753 1.520212 1.731648 1.586235 1.387018 1.994722 1.993401 1.342914 1.439765 1.450782 1.379232 1.620402 1.602293 1.572687 1.848471 1.945690 1.790255 2.095043 1.771213 1.891966 1.652548 1.863706 1.458870 1.309371 1.722265 1.575562 1.593294 1.277747 1.715106 1.567599 1.126320 1.202931 1.314261 1.503018 1.075932 1.076156 1.572804 1.398440 1.698110 1.874453 1.299974 1.241011 1.444581 1.437487 1.412547 1.211558 1.196204 1.378686 1.360061 1.337015 1.286641 2.271894 1.238750 1.571471 1.206046 1.636022 1.474728 1.382224 1.837291 1.552592 1.697745 2.138164 2.225697 1.834257 1.921913 1.699278 2.076314 2.018070 2.304764 1.687260 1.742077 2.236937 2.090032 1.896191 2.168791 2.099750 2.098722 2.036141 1.625537 2.068264 2.300942 2.266605 2.408267 1.732536 1.990498 1.866567 1.985903 2.552664 2.170482 1.900659 1.701672 2.683048 2.148468 1.882977 3.162750 3.296408 2.061189 2.128823 2.894258 2.419245 2.291825 2.050014 2.066003 2.299603 2.499340 2.664043 2.506676 2.415253 2.473716 2.446790 2.329795 2.956221 2.913029 2.514993 2.789363 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5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13245 0.85918 0.96063 0.90536 0.98553 1.18868 1.22898 0.17659 0.36807 0.45244 1.13245 0.85918 0.96063 0.90536 0.98553 1.18868 1.22898 0.17659 0.36807 0.45244 1.15984 0.83022 0.89374 0.76264 0.97269 1.04629 0.88676 0.09319 0.14598 0.27240 1.15984 0.83022 0.89374 0.76264 0.97269 1.04629 0.88676 0.09319 0.14597 0.27240 1.17436 0.81387 0.75192 0.46728 0.90220 0.90428 0.78827 -0.13018 -0.21015 0.16818 1.17436 0.81387 0.75192 0.46728 0.90220 0.90429 0.78827 -0.13018 -0.21016 0.16819 1.17437 0.81383 0.76916 0.32469 0.86142 0.86117 0.84052 -0.09912 0.01135 0.19459 1.17437 0.81383 0.76916 0.32469 0.86142 0.86117 0.84052 -0.09912 0.01135 0.19460 1.17430 0.81400 0.74283 0.59184 0.89910 0.93410 0.80799 0.12584 0.20975 0.22834 1.17430 0.81400 0.74283 0.59184 0.89910 0.93411 0.80799 0.12584 0.20975 0.22834 1.17432 0.81395 0.76213 0.40038 0.85103 0.91814 0.83842 -0.02038 0.05797 0.21009 1.17432 0.81395 0.76213 0.40038 0.85103 0.91814 0.83842 -0.02038 0.05797 0.21009 1.17436 0.81402 0.74852 0.56877 0.92733 0.90107 0.78756 0.12377 0.11393 0.23288 1.17436 0.81402 0.74852 0.56877 0.92733 0.90107 0.78755 0.12377 0.11392 0.23289 1.17437 0.81406 0.74995 0.55888 0.91413 0.92945 0.77488 0.03328 0.16834 0.22513 1.17437 0.81406 0.74995 0.55888 0.91413 0.92945 0.77488 0.03328 0.16833 0.22513 1.17460 0.81393 0.79749 0.31977 0.85065 0.81273 0.80755 -0.06540 0.08579 0.18844 1.17460 0.81393 0.79749 0.31977 0.85065 0.81273 0.80755 -0.06540 0.08578 0.18844 1.17414 0.81436 0.72531 0.71418 0.86961 0.94699 0.93953 0.16585 0.21051 0.20435 1.17414 0.81436 0.72531 0.71418 0.86961 0.94699 0.93953 0.16585 0.21051 0.20435 0.51148 0.22228 0.51148 0.22228 0.51618 0.24026 0.51618 0.24026 0.51219 0.23389 0.51219 0.23389 0.50379 0.24672 0.50380 0.24691 0.50441 0.23522 0.50380 0.24691 0.50441 0.23522 0.50379 0.24672 Mulliken charges: 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.257910 -0.257910 -0.063747 -0.063747 0.369953 0.369953 0.248015 0.248015 -0.528099 -0.528099 -0.006056 -0.006056 -0.392215 -0.392216 -0.342455 -0.342455 0.214452 0.214452 -0.764817 -0.764817 0.266239 0.266239 0.243555 0.243555 0.253927 0.253927 0.249493 0.249292 0.260374 0.249292 0.260374 0.249494 0.00000 4.83103585e-07 5.67774175e-06 -1.97580658e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.5022 0.5022 -96.1493 -111.8190 -117.2074 15.2841 0.0003 0.0001 12.2426 -3.4271 -8.8155 15.2841 0.0003 0.0001 -0.0010 -0.0002 -6.7080 -0.0003 0.0012 -45.6477 -0.0003 0.0006 11.3607 -1.5320 -8703.0914 -866.3851 -244.9444 671.6582 0.0207 -70.2562 -0.0047 0.0088 -0.0057 -2022.8208 -1784.3582 -194.2316 -0.0056 0.0024 1.5126 0 -875.7275815 8.227E-9 7.862E-5 9.1020646,-2.5479517,-6.5541129,11.3633841,0.0002497,0.0000453 C01 [X(C16H12N2O2)] 0.0000005 0.0000057 -0.1975807 @ -0.000094401 0.000143380 0.000155701 0.000094496 -0.000143024 0.000156883 0.000074123 0.000090476 -0.000040374 -0.000073991 -0.000089948 -0.000038612 -0.000056466 -0.000006633 0.000005847 0.000056461 0.000006613 0.000005750 0.000072385 0.000056916 -0.000141772 -0.000072395 -0.000056963 -0.000141965 0.000112489 0.000001406 -0.000080069 -0.000112494 -0.000001409 -0.000080108 -0.000226063 -0.000059966 0.000097921 0.000226004 0.000059737 0.000097180 0.000122303 -0.000003227 0.000037663 -0.000122291 0.000003234 0.000037685 -0.000087767 -0.000000351 0.000043972 0.000087745 0.000000288 0.000043792 0.000064816 -0.000222321 -0.000093554 -0.000064937 0.000221824 -0.000095225 -0.000051000 0.000074923 0.000014572 0.000050989 -0.000074982 0.000014372 0.000023832 -0.000074573 0.000023952 -0.000023836 0.000074574 0.000023959 0.000066142 0.000018619 -0.000025887 -0.000066139 -0.000018605 -0.000025832 0.000024157 0.000039179 0.000013210 -0.000024156 -0.000039171 0.000013224 -0.000000393 -0.000007771 -0.000013375 -0.000008966 -0.000015139 0.000013529 -0.000000851 -0.000020515 -0.000011305 0.000008927 0.000015078 0.000013555 0.000000850 0.000020519 -0.000011297 0.000000430 0.000007832 -0.000013391 252.18339999999984 AuxInfo=1/0/N:19,20,13,14,15,16,9,10,17,18,5,6,11,12,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:32OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1;s2;s5s7;s6s8;s3s7;s4s8;s5;s6;s11s13;s12s14;s1s3;s2s4;s17;s18;s9;s10;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000237779 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:19,20,13,14,15,16,9,10,17,18,5,6,11,12,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:32OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1;s2;s5s7;s6s8;s3s7;s4s8;s5;s6;s11s13;s12s14;s1s3;s2s4;s17;s18;s9;s10;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12758.inp" -scrdir="/scratch/" chk=000237779-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 000237779 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000233 0.000080 0.011397 0.003161 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.395185e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1344.3530622128 224 528 224 69 69 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:19,20,13,14,15,16,9,10,17,18,5,6,11,12,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:32OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1;s2;s5s7;s6s8;s3s7;s4s8;s5;s6;s11s13;s12s14;s1s3;s2s4;s17;s18;s9;s10;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.677119 0.000000 2.322205 9.084852 0.000000 9.084852 2.322206 9.960177 0.000000 3.762833 5.047927 4.235541 5.726166 0.000000 5.047927 3.762833 5.726165 4.235542 1.491952 0.000000 1.414383 7.386437 2.321583 7.940575 2.401309 3.779465 0.000000 7.386437 1.414384 7.940575 2.321583 3.779465 2.401309 6.116406 0.000000 2.528661 6.202637 3.661532 6.587352 1.423921 2.527394 1.395886 4.878207 0.000000 6.202637 2.528661 6.587352 3.661532 2.527393 1.423920 4.878208 1.395886 3.752132 0.000000 2.290476 7.678824 1.423908 8.558358 2.835684 4.327288 1.422801 6.525492 2.489570 5.174364 0.000000 7.678824 2.290476 8.558358 1.423909 4.327288 2.835685 6.525492 1.422801 5.174364 2.489570 7.162865 0.000000 4.155257 5.440180 3.793583 6.535945 1.433095 2.536883 2.759721 4.380641 2.468850 3.017755 2.411013 5.215469 0.000000 5.440180 4.155257 6.535944 3.793584 2.536883 1.433096 4.380642 2.759720 3.017755 2.468849 5.215469 2.411012 3.772650 0.000000 3.619370 6.805649 2.581788 7.935774 2.493516 3.847210 2.444286 5.777018 2.896077 4.399778 1.409069 6.599796 1.409224 4.976147 0.000000 6.805649 3.619370 7.935773 2.581788 3.847210 2.493516 5.777018 2.444285 4.399778 2.896076 6.599796 1.409069 4.976147 1.409224 6.265990 0.000000 1.444222 9.551677 1.322586 10.186187 4.584395 6.011798 2.246201 8.324323 3.619742 7.039946 2.185790 8.771676 4.538738 6.595635 3.573045 7.992708 0.000000 9.551678 1.444222 10.186186 1.322586 6.011797 4.584394 8.324324 2.246200 7.039947 3.619742 8.771676 2.185790 6.595633 4.538737 7.992707 3.573044 10.545173 0.000000 2.490972 10.984324 2.544299 11.540844 6.027737 7.420777 3.642822 9.744313 4.955337 8.483337 3.656030 10.129578 6.026089 7.900251 5.017376 9.279626 1.487966 11.946970 0.000000 10.984326 2.490972 11.540844 2.544300 7.420777 6.027737 9.744315 3.642822 8.483339 4.955337 10.129578 3.656030 7.900249 6.026089 9.279624 5.017376 11.946971 1.487967 13.356913 0.000000 2.851492 6.324086 4.495844 6.370392 2.202078 2.768305 2.178335 4.966556 1.092909 4.064846 3.478468 4.998371 3.470681 2.776641 3.988381 4.050152 4.179272 6.978404 5.339009 8.437043 0.000000 6.324086 2.851492 6.370392 4.495844 2.768305 2.202078 4.966556 2.178334 4.064847 1.092909 4.998372 3.478467 2.776641 3.470680 4.050153 3.988380 6.978403 4.179272 8.437039 5.339009 4.577866 0.000000 5.248655 4.884388 4.718445 6.217999 2.180591 2.729542 3.854114 4.011608 3.451448 2.730899 3.402831 5.013663 1.094975 4.037312 2.160744 5.033185 5.572240 6.112033 7.053762 7.321662 4.368319 2.288146 0.000000 4.884389 5.248654 6.217999 4.718445 2.729542 2.180591 4.011609 3.854113 2.730899 3.451448 5.013663 3.402830 4.037312 1.094974 5.033186 2.160744 6.112037 5.572239 7.321667 7.053762 2.288146 4.368319 4.513958 0.000000 4.472320 7.324079 2.914024 8.643540 3.486584 4.725393 3.443806 6.430087 3.989321 5.070786 2.181969 7.364511 2.188997 5.916946 1.093276 7.149142 4.124702 8.581607 5.457688 9.788232 5.081653 4.553223 2.507447 6.034185 0.000000 7.324079 4.472320 8.643539 2.914025 4.725393 3.486585 6.430087 3.443805 5.070785 3.989321 7.364511 2.181969 5.916946 2.188997 7.149142 1.093277 8.581609 4.124702 9.788235 5.457689 4.553222 5.081653 6.034185 2.507446 8.063532 0.000000 2.785880 11.199652 3.255685 11.740090 6.392823 7.722559 4.031138 9.982628 5.240750 8.754843 4.232158 10.354455 6.514575 8.179140 5.597183 9.518825 2.147590 12.143598 1.104629 13.535740 5.487324 8.709123 7.562087 7.621648 6.097864 10.012897 0.000000 2.786333 11.404765 3.255881 11.768810 6.396022 7.727843 4.029744 10.104762 5.242369 8.900581 4.232696 10.356499 6.517656 8.032870 5.599782 9.390500 2.147686 12.280012 1.104622 13.724071 5.500947 8.968798 7.557154 7.328793 6.097793 9.793563 1.780488 0.000000 3.411429 11.601355 2.691397 12.303158 6.666179 8.114884 4.364384 10.407153 5.739347 9.095764 4.035523 10.888946 6.445750 8.706682 5.273147 10.104389 2.120118 12.636414 1.099975 14.022085 6.248345 8.945759 7.403651 8.182208 5.499865 10.665790 1.796494 1.796461 0.000000 11.404757 2.786325 11.768797 3.255890 7.727833 6.396015 10.104753 4.029738 8.900574 5.242359 10.356487 4.232698 8.032856 6.517654 9.390486 5.599783 12.280002 2.147686 13.724059 1.104622 8.968794 5.500934 7.328776 7.557151 9.793547 6.097799 13.970427 14.106945 14.327875 0.000000 11.601361 3.411428 12.303158 2.691397 8.114884 6.666180 10.407157 4.364385 9.095768 5.739347 10.888946 4.035523 8.706679 6.445750 10.104385 5.273147 12.636417 2.120118 14.022088 1.099975 8.945766 6.248345 8.182200 7.403650 10.665785 5.499865 14.191111 14.327889 14.734965 1.796462 0.000000 11.199663 2.785888 11.740103 3.255676 7.722569 6.392830 9.982639 4.031145 8.754853 5.240760 10.354467 4.232157 8.179151 6.514578 9.518838 5.597181 12.143608 2.147591 13.535749 1.104628 8.709131 5.487337 7.621659 7.562088 10.012910 6.097860 13.642146 13.970446 14.191115 1.780488 1.796493 0.000000 C16H12N2O2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:19,20,13,14,15,16,9,10,17,18,5,6,11,12,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:32OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1;s2;s5s7;s6s8;s3s7;s4s8;s5;s6;s11s13;s12s14;s1s3;s2s4;s17;s18;s9;s10;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4582614 0.1237935 0.1163784 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= 10440 NPrTT= 54412 LenC2= 8568 LenP2D= 27952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.04D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -875.434904856157 -875.421474238492 0.013430617665 -875.636828660879 -0.215354422387 -875.675132814053 -0.038304153174 -875.723496758858 -0.048363944805 -875.727058431836 -0.003561672978 -875.727464667524 -0.000406235688 -875.727515802525 -0.000051135001 -875.727523903820 -0.000008101294 -875.727586091491 -0.000062187671 -875.727586439112 -0.000000347621 -875.727586392965 0.000000046146 -875.727586484293 -0.000000091328 -875.727586488638 -0.000000004344 -875.727586489021 -0.000000000383 -875.727586489069 -0.000000000048 -875.727586489076 -0.000000000007 -875.727586489 17 8.716433783371e+02 -4.728122677264e+03 1.636398650225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237534. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 8.96D+02 2.46D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 1.62D+02 2.40D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.89D-01 1.03D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 5.53D-04 2.41D-03. 78 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 1.24D-07 3.04D-05. 17 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 1.28D-11 3.11D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 2.18D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 482 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.784 -7.741 171.937 0.000 0.001 94.198 625.614 -23.533 407.670 0.000 0.004 158.717 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2088.800S Tue Jan 9 17:13:54 2018 -18.83556 -18.83556 -14.01330 -14.01330 -10.00403 -10.00402 -9.97262 -9.97262 -9.94621 -9.94620 -9.93377 -9.93363 -9.92457 -9.92456 -9.92107 -9.92106 -9.91746 -9.91746 -9.91689 -9.91689 -1.03199 -1.03198 -0.86035 -0.86034 -0.80370 -0.78406 -0.73061 -0.71176 -0.69589 -0.69378 -0.67218 -0.64290 -0.58037 -0.58010 -0.56200 -0.55440 -0.54138 -0.52392 -0.48326 -0.46815 -0.46256 -0.45790 -0.43193 -0.43024 -0.42934 -0.40819 -0.40704 -0.40063 -0.38773 -0.38136 -0.37688 -0.37623 -0.37314 -0.37260 -0.35744 -0.35162 -0.33323 -0.33129 -0.32227 -0.31301 -0.31038 -0.30119 -0.29164 -0.24199 -0.24165 -0.23971 -0.22948 -0.22811 -0.20266 -0.08257 -0.06034 -0.04151 -0.03775 -0.02052 0.00692 0.05555 0.06117 0.07862 0.08739 0.08967 0.09722 0.10054 0.10784 0.12181 0.12651 0.13198 0.13807 0.13829 0.13860 0.14695 0.15396 0.15563 0.16960 0.16960 0.17826 0.18081 0.18157 0.18775 0.20322 0.21630 0.22060 0.23078 0.23326 0.24220 0.24273 0.25197 0.25363 0.26111 0.27009 0.28940 0.29682 0.30048 0.30829 0.31078 0.31544 0.32415 0.32943 0.33165 0.33497 0.33560 0.34193 0.35099 0.35362 0.36851 0.36990 0.37597 0.37866 0.38343 0.38409 0.38690 0.40162 0.40806 0.41402 0.41648 0.42061 0.42596 0.42916 0.43995 0.46193 0.46397 0.47863 0.47947 0.48930 0.50092 0.50534 0.51839 0.52066 0.53733 0.54796 0.56446 0.59620 0.60554 0.61490 0.61925 0.62425 0.62675 0.63883 0.64010 0.64756 0.68042 0.70542 0.70773 0.72094 0.76064 0.76895 0.79035 0.80371 0.80641 0.82698 0.86092 0.86661 0.88040 0.89627 0.90154 0.91142 0.91711 0.95535 0.97252 0.97347 1.00657 1.01246 1.04747 1.04779 1.05011 1.06909 1.07450 1.08657 1.09808 1.09921 1.16339 1.18483 1.19803 1.20620 1.24515 1.26235 1.29365 1.31271 1.33790 1.42149 1.42719 1.43935 1.45117 1.72728 1.74055 22.29119 22.40667 22.41775 22.43026 22.53100 22.55223 22.56494 22.60274 22.60863 22.61416 22.62157 22.68686 22.69940 22.71051 22.76107 22.78486 31.52581 31.52861 41.51049 41.51470 1-A. Mulliken charges: 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.257911 -0.257911 -0.063758 -0.063758 0.369967 0.369967 0.247995 0.247995 -0.528105 -0.528105 -0.006054 -0.006054 -0.392215 -0.392215 -0.342460 -0.342460 0.214472 0.214472 -0.764822 -0.764822 0.266240 0.266240 0.243557 0.243557 0.253930 0.253930 0.249495 0.249293 0.260377 0.249293 0.260377 0.249495 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C C C C C C C C C -0.257911 -0.257911 -0.063758 -0.063758 0.369967 0.369967 0.247995 0.247995 -0.261865 -0.261865 -0.006054 -0.006054 -0.148658 -0.148658 -0.088530 -0.088530 0.214472 0.214472 -0.005657 -0.005658 0.00000 -2.30843304e-06 -6.40833535e-06 1.97575733e-01 3.79783760e+02 -7.74079247e+00 1.71937027e+02 2.74148940e-04 1.31340629e-03 9.41983640e+01 -2.7042 -0.0005 -0.0004 0.0003 5.3386 9.0608 31.8158 60.0279 66.8974 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 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|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 31.8143 60.0268 66.8809 96.9128 98.4943 108.8391 145.6839 195.7869 204.3837 228.5153 264.7617 265.8190 283.2088 318.0271 381.8995 386.6321 428.6766 445.1924 467.1968 490.0316 501.2352 543.6589 608.8381 624.6960 628.6244 630.1570 664.8254 669.8045 676.0325 716.1318 757.6762 759.8249 800.2495 808.0905 825.2399 827.6502 840.8549 842.9263 868.0541 878.4057 890.7467 925.0619 962.2142 962.3056 999.6674 1002.1710 1020.0492 1047.2987 1047.3018 1087.2044 1098.9993 1133.1283 1137.7159 1185.4038 1200.2515 1219.5655 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