Gaussian 09 GINC-KIMIK2022 CBGUSER 000259280 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.19019999999983 0 1 AuxInfo=1/0/N:5,6,9,11,10,12,13,15,14,16,21,22,7,8,17,18,19,20,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:36O1O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1s17;s2s18;s3s19;s4s20;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12409.inp" -scrdir="/scratch/" chk=000259280.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 000259280 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 16 16 16 16 12 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 0 0 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 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 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 R36 R37 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 22 19 20 21 22 6 7 23 24 8 25 26 9 11 10 12 13 27 14 28 15 29 16 30 17 31 18 32 17 33 18 34 19 20 21 22 35 36 1.2099 1.2099 1.2048 1.2048 1.5387 1.5036 1.1105 1.1106 1.5036 1.1105 1.1106 1.4046 1.4047 1.4046 1.4047 1.3944 1.0893 1.3944 1.0893 1.3937 1.089 1.3937 1.089 1.404 1.0953 1.404 1.0953 1.4066 1.0939 1.4066 1.0939 1.4791 1.4791 1.5478 1.5478 1.1011 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 6 6 6 7 7 23 5 5 5 8 8 25 5 5 9 6 6 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 17 2 2 18 3 3 19 4 4 20 5 5 5 5 5 5 6 6 6 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 20 20 20 21 21 21 22 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 11 11 10 12 12 13 27 27 14 28 28 15 29 29 16 30 30 17 31 31 18 32 32 17 33 33 18 34 34 15 19 19 16 20 20 17 21 21 18 22 22 19 35 35 20 36 36 110.5279 109.8429 109.854 110.7887 110.7595 104.9295 110.5282 109.8419 109.8542 110.7929 110.7553 104.9299 120.1862 120.1982 119.6131 120.1844 120.2003 119.6128 120.3172 120.0153 119.6673 120.3176 120.0141 119.6681 120.1138 120.0744 119.811 120.1138 120.0756 119.8099 120.0821 119.7688 120.1423 120.0818 119.7693 120.1422 120.2554 120.4528 119.2913 120.2556 120.4521 119.2918 119.6096 121.9793 118.3973 119.6095 121.9787 118.3979 124.4332 117.8742 117.6407 124.4326 117.8724 117.6432 122.2603 123.8478 113.8787 122.2617 123.8479 113.8771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 7 7 7 23 23 23 24 24 24 6 6 23 23 24 24 5 5 25 25 26 26 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 15 15 14 14 16 16 1 1 17 17 2 2 18 18 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 25 26 8 25 26 8 25 26 9 11 9 11 9 11 10 12 10 12 10 12 13 27 13 27 15 29 15 29 14 28 14 28 16 30 16 30 17 31 17 31 18 32 18 32 17 33 17 33 18 34 18 34 15 19 15 19 16 20 16 20 13 19 13 19 14 20 14 20 1 21 1 21 2 22 2 22 3 35 3 35 4 36 4 36 179.8865 57.3318 -57.5979 57.3366 -65.218 179.8522 -57.593 179.8523 64.9226 89.2421 -90.1764 -148.7625 31.8189 -32.7474 147.8341 89.1161 -90.3025 -148.8867 31.6946 -32.8711 147.7103 -179.9478 -0.0946 -0.5259 179.3273 179.5812 -0.0933 0.1594 -179.5152 -179.947 -0.0929 -0.5249 179.3291 179.5805 -0.0934 0.1586 -179.5154 0.0733 179.1281 -179.7804 -0.7256 0.0732 179.1288 -179.7813 -0.7257 0.6576 -179.0898 -179.667 0.5856 0.6573 -179.0901 -179.6678 0.5848 0.7401 179.3608 -178.3113 0.3095 0.7391 179.3593 -178.313 0.3072 -1.1071 -179.7771 178.6432 -0.0268 -1.106 -179.7755 178.6443 -0.0252 -157.0145 25.6684 21.6223 -155.6947 -157.0188 25.6617 21.6175 -155.702 122.6564 -56.0683 -59.8469 121.4285 122.6708 -56.0548 -59.83 121.4444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 9962 LenP2D= 31912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.84D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00230 0.00255 0.00546 0.00719 0.00724 0.01041 0.01493 0.01495 0.01711 0.01728 0.01974 0.02018 0.02047 0.02052 0.02066 0.02072 0.02090 0.02091 0.02098 0.02100 0.02108 0.02115 0.02120 0.02149 0.03461 0.03543 0.04187 0.04191 0.05384 0.05486 0.05629 0.06431 0.09098 0.09145 0.12727 0.12728 0.15249 0.15889 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16053 0.19732 0.21696 0.21943 0.21990 0.22000 0.22045 0.22270 0.22958 0.23025 0.23996 0.24381 0.24797 0.24983 0.25000 0.25001 0.25009 0.25125 0.26906 0.27840 0.28699 0.32006 0.32405 0.32540 0.32543 0.32546 0.32604 0.33313 0.33488 0.33560 0.34129 0.34203 0.34366 0.34383 0.34678 0.34882 0.34893 0.34921 0.34923 0.40566 0.41264 0.41442 0.41645 0.44517 0.44690 0.44702 0.44911 0.45522 0.45597 0.46627 0.47981 0.51283 0.76990 1.00001 1.00667 1.02463 RFO step: Lambda=-8.80662664D-08. 1 2 3 0.00150376 0.00000125 0.00000000 0.00000089 0.00000015 0.00000015 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 R36 R37 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 A59 A60 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 D81 D82 D83 D84 D85 2.40552 2.40553 2.36680 2.36680 2.96504 2.86817 2.09024 2.08988 2.86817 2.09023 2.08990 2.68256 2.68915 2.68258 2.68914 2.66167 2.07255 2.66166 2.07255 2.65252 2.07260 2.65253 2.07260 2.69406 2.06523 2.69406 2.06523 2.69498 2.06980 2.69497 2.06980 2.80539 2.80540 2.91651 2.91649 2.11246 2.11247 1.94884 1.89297 1.89234 1.92901 1.92821 1.87018 1.94884 1.89298 1.89233 1.92902 1.92821 1.87018 2.10802 2.10814 2.06648 2.10799 2.10816 2.06648 2.11796 2.08178 2.08343 2.11796 2.08180 2.08341 2.10920 2.08332 2.09063 2.10920 2.08330 2.09065 2.09292 2.10130 2.08896 2.09292 2.10131 2.08895 2.10391 2.11638 2.06289 2.10391 2.11638 2.06289 2.07590 2.15421 2.05306 2.07590 2.15423 2.05305 2.14336 1.98892 2.15091 2.14336 1.98892 2.15090 2.22481 2.13340 1.92497 2.22482 2.13338 1.92498 -3.13460 1.01886 -1.00633 1.01887 -1.11086 -3.13604 -1.00632 -3.13604 1.12196 1.55396 -1.55134 -2.62039 0.55749 -0.55352 2.62436 1.55223 -1.55308 -2.62211 0.55577 -0.55525 2.62263 -3.10486 0.04433 0.00130 -3.13270 3.10547 -0.04458 -0.00068 3.13245 -3.10483 0.04436 0.00132 -3.13268 3.10551 -0.04454 -0.00064 3.13250 -0.00035 -3.13901 3.13364 -0.00503 -0.00041 -3.13912 3.13358 -0.00513 -0.00088 3.13643 -3.13397 0.00333 -0.00093 3.13638 -3.13404 0.00327 -0.00122 -3.13791 3.13747 0.00077 -0.00117 -3.13780 3.13756 0.00093 0.00183 3.13881 -3.13561 0.00137 0.00184 3.13876 -3.13560 0.00132 3.13773 -0.00515 0.00097 3.14128 3.13759 -0.00536 0.00090 3.14113 3.12692 -0.01093 -0.01349 3.13185 3.12719 -0.01131 -0.01316 3.13153 0.00006 0.00006 0.00004 0.00004 -0.00003 -0.00004 0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 -0.00001 -0.00005 -0.00001 -0.00005 0.00000 -0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00088 0.00109 0.00104 -0.00009 -0.00003 -0.00006 0.00000 -0.00013 -0.00001 -0.00016 -0.00004 -0.00010 -0.00001 -0.00006 0.00002 -0.00013 0.00000 -0.00017 -0.00005 0.00032 0.00034 0.00026 0.00028 0.00033 0.00041 0.00024 0.00033 0.00012 0.00016 0.00000 0.00004 0.00012 0.00016 0.00000 0.00004 -0.00036 -0.00048 -0.00038 -0.00050 -0.00037 -0.00053 -0.00045 -0.00062 0.00014 0.00026 0.00010 0.00022 0.00014 0.00030 0.00010 0.00026 0.00071 0.00099 0.00058 0.00087 0.00073 0.00101 0.00057 0.00085 0.00049 -0.00027 0.00023 -0.00054 0.00011 0.00003 -0.00015 -0.00023 2.40562 2.40562 2.36687 2.36687 2.96497 2.86805 2.09026 2.08989 2.86806 2.09024 2.08991 2.68250 2.68910 2.68251 2.68909 2.66158 2.07253 2.66157 2.07253 2.65242 2.07259 2.65243 2.07259 2.69401 2.06524 2.69402 2.06524 2.69496 2.06979 2.69495 2.06979 2.80531 2.80532 2.91637 2.91636 2.11242 2.11242 1.94876 1.89294 1.89231 1.92899 1.92825 1.87030 1.94876 1.89295 1.89231 1.92899 1.92825 1.87030 2.10804 2.10808 2.06652 2.10802 2.10810 2.06652 2.11795 2.08180 2.08341 2.11795 2.08182 2.08339 2.10917 2.08334 2.09064 2.10918 2.08332 2.09066 2.09290 2.10134 2.08893 2.09290 2.10135 2.08893 2.10391 2.11637 2.06289 2.10391 2.11637 2.06290 2.07591 2.15424 2.05302 2.07591 2.15427 2.05299 2.14328 1.98882 2.15108 2.14327 1.98882 2.15110 2.22481 2.13345 1.92493 2.22483 2.13343 1.92492 -3.13476 1.01880 -1.00650 1.01881 -1.11081 -3.13611 -1.00649 -3.13611 1.12177 1.55497 -1.55037 -2.61949 0.55836 -0.55246 2.62538 1.55326 -1.55209 -2.62118 0.55665 -0.55416 2.62368 -3.10495 0.04430 0.00124 -3.13269 3.10534 -0.04459 -0.00085 3.13240 -3.10493 0.04434 0.00126 -3.13265 3.10538 -0.04454 -0.00081 3.13245 -0.00002 -3.13867 3.13390 -0.00474 -0.00009 -3.13871 3.13382 -0.00480 -0.00075 3.13659 -3.13397 0.00337 -0.00081 3.13654 -3.13404 0.00331 -0.00158 -3.13840 3.13709 0.00027 -0.00153 -3.13833 3.13711 0.00031 0.00197 3.13906 -3.13550 0.00159 0.00198 3.13906 -3.13550 0.00158 3.13843 -0.00416 0.00156 -3.14103 3.13832 -0.00434 0.00146 -3.14120 3.12741 -0.01120 -0.01326 3.13131 3.12730 -0.01128 -0.01331 3.13130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000016 0.007000 0.001504 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.417861e-07 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 R36 R37 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 22 19 20 21 22 6 7 23 24 8 25 26 9 11 10 12 13 27 14 28 15 29 16 30 17 31 18 32 17 33 18 34 19 20 21 22 35 36 1.2729 1.2729 1.2525 1.2525 1.569 1.5178 1.1061 1.1059 1.5178 1.1061 1.1059 1.4196 1.423 1.4196 1.423 1.4085 1.0967 1.4085 1.0967 1.4037 1.0968 1.4037 1.0968 1.4256 1.0929 1.4256 1.0929 1.4261 1.0953 1.4261 1.0953 1.4845 1.4846 1.5433 1.5433 1.1179 1.1179 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A59 A60 6 6 6 7 7 23 5 5 5 8 8 25 5 5 9 6 6 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 17 2 2 18 3 3 19 4 4 20 5 5 5 5 5 5 6 6 6 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 20 20 20 21 21 21 22 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 11 11 10 12 12 13 27 27 14 28 28 15 29 29 16 30 30 17 31 31 18 32 32 17 33 33 18 34 34 15 19 19 16 20 20 17 21 21 18 22 22 19 35 35 20 36 36 111.66 108.4592 108.4231 110.5244 110.4782 107.1532 111.6601 108.4597 108.4226 110.5244 110.4781 107.1532 120.7805 120.7874 118.4005 120.7791 120.7886 118.4006 121.3501 119.277 119.3715 121.3499 119.2783 119.3704 120.8485 119.3657 119.784 120.8485 119.3645 119.7853 119.9155 120.3958 119.6885 119.9157 120.3961 119.688 120.5452 121.2595 118.1949 120.545 121.2595 118.195 118.9401 123.4274 117.6319 118.9403 123.4281 117.631 122.8052 113.9565 123.2382 122.8056 113.9568 123.2376 127.4722 122.2346 110.2928 127.4728 122.2335 110.2935 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D81 D82 D83 D84 7 7 7 23 23 23 24 24 24 6 6 23 23 24 24 5 5 25 25 26 26 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 15 15 14 14 16 16 1 1 17 17 2 2 18 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 25 26 8 25 26 8 25 26 9 11 9 11 9 11 10 12 10 12 10 12 13 27 13 27 15 29 15 29 14 28 14 28 16 30 16 30 17 31 17 31 18 32 18 32 17 33 17 33 18 34 18 34 15 19 15 19 16 20 16 20 13 19 13 19 14 20 14 20 1 21 1 21 2 22 2 22 3 35 3 35 4 36 4 -179.5994 58.3763 -57.6582 58.3768 -63.6475 -179.682 -57.6578 -179.6821 64.2834 89.0355 -88.8855 -150.1371 31.9419 -31.7145 150.3645 88.936 -88.9848 -150.2358 31.8434 -31.8133 150.2659 -177.8953 2.5401 0.0744 -179.4902 177.9304 -2.5544 -0.0392 179.476 -177.8938 2.5414 0.0756 -179.4891 177.9324 -2.5519 -0.0369 179.4788 -0.0198 -179.8521 179.5444 -0.2879 -0.0236 -179.8585 179.5408 -0.2942 -0.0503 179.7041 -179.5635 0.1909 -0.0535 179.7012 -179.5672 0.1875 -0.0698 -179.7892 179.7638 0.0444 -0.0669 -179.7829 179.7692 0.0533 0.1047 179.8404 -179.6571 0.0786 0.1054 179.8378 -179.6567 0.0757 179.7786 -0.295 0.0557 -180.0178 179.7708 -0.307 0.0514 -180.0264 179.1594 -0.6261 -0.773 179.4415 179.1745 -0.6481 -0.7539 -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 = 0.0|-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 = 0.0|-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 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:5,6,9,11,10,12,13,15,14,16,21,22,7,8,17,18,19,20,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:36O1O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1s17;s2s18;s3s19;s4s20;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.434144 0.000000 3.310006 13.847075 0.000000 13.846182 3.310072 13.490228 0.000000 6.527928 7.126577 6.820811 7.486776 0.000000 7.126137 6.527926 7.487899 6.820692 1.538664 0.000000 5.050481 8.604243 5.427877 8.903339 1.503563 2.500138 0.000000 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5.975530 10.947214 4.207912 12.132475 4.686722 12.313558 3.574689 12.877914 2.197328 14.352485 1.117868 15.226259 8.445507 8.259842 8.425865 8.230274 6.284065 10.270743 6.855172 10.656479 3.877585 12.730786 4.724267 13.057609 0.000000 15.094178 2.450649 14.943540 2.076491 8.561686 7.892172 10.057440 6.386262 10.738134 5.611452 10.946773 5.975528 12.132610 4.207915 12.313154 4.686714 12.877784 3.574689 14.352338 2.197331 15.226362 1.117870 8.425580 8.230022 8.445551 8.259930 10.271105 6.284045 10.655823 6.855182 12.731114 3.877582 13.057036 4.724258 16.295142 0.000000 1.0730402 0.0719678 0.0681810 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= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 9886 LenP2D= 31606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.24D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -993.485772120718 -993.598963618279 -0.113191497561 -993.771591530206 -0.172627911927 -993.186432111321 0.585159418885 -993.819539016796 -0.633106905475 -993.868151434624 -0.048612417827 -993.869174001438 -0.001022566814 -993.869198891025 -0.000024889588 -993.869205083255 -0.000006192230 -993.869084638488 0.000120444767 -993.869084685743 -0.000000047255 -993.869085073937 -0.000000388194 -993.869085374730 -0.000000300793 -993.869085417650 -0.000000042920 -993.869085420878 -0.000000003229 -993.869085421099 -0.000000000221 -993.869085421147 -0.000000000047 -993.869085421157 -0.000000000010 -993.869085421 18 9.904334081061e+02 -5.320224390576e+03 1.835075058479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79367674e-04 -2.96400952e-01 -7.84271431e-04 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 8 8 8 8 6 6 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 1 1 -0.041680930 -0.065553375 0.029121977 0.041696026 -0.065406345 -0.029421936 0.005790885 0.071916229 0.025306305 -0.005817665 0.072034337 -0.024968939 0.000693211 0.000158591 -0.012215610 -0.000693253 0.000082971 0.012215823 0.009854407 0.001236950 -0.007305553 -0.009853865 0.001179930 0.007311012 0.001283386 0.003751219 0.000978253 -0.001290746 0.003751647 -0.000960007 -0.001234952 -0.005272505 0.001085083 0.001243823 -0.005270178 -0.001110005 -0.004032879 0.016230307 -0.001409020 0.004022962 0.016222350 0.001485772 -0.003038576 -0.012684999 0.002074136 0.003044359 -0.012677013 -0.002132820 -0.006881743 -0.001096553 0.005000560 0.006882099 -0.001062827 -0.005004257 0.031407766 0.058657510 -0.032779534 -0.031417293 0.058492940 0.033043183 0.002626583 -0.062117776 -0.017015495 -0.002602837 -0.062202126 0.016733081 -0.000680814 0.000132253 0.003494763 -0.000653386 -0.000206373 0.003556136 0.000688887 0.000158314 -0.003489306 0.000645479 -0.000180111 -0.003560378 0.002896124 0.003599005 -0.000712087 -0.002895200 0.003599831 0.000728460 0.002988550 -0.003796046 -0.001315132 -0.002990703 -0.003800330 0.001296663 0.000553452 -0.001130976 -0.000071099 -0.000553719 -0.001131506 0.000065078 -0.001804111 -0.000417100 -0.000022293 0.001803804 -0.000415425 0.000019825 -0.011173041 -0.003380290 -0.005725987 0.011173910 -0.003402528 0.005703350 0.072034337 0.020865631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -993.901100905244 -993.901125938571 -0.000025033326 -993.901118906984 0.000007031587 -993.901126850104 -0.000007943120 -993.901126973026 -0.000000122922 -993.901127055084 -0.000000082057 -993.901127056332 -0.000000001248 -993.901127056394 -0.000000000062 -993.901127056394 0.000000000000 -993.901127056 9 9.890784899361e+02 -5.275883370773e+03 1.813802714102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V V V V V V V V V V V V V -18.804789 -18.804789 -18.785510 -18.785509 -10.015765 -10.015764 -10.012296 -10.012295 -9.947485 -9.947478 -9.942376 -9.942374 -9.932460 -9.932459 -9.932393 -9.932391 -9.930754 -9.930753 -9.929616 -9.929614 -9.929080 -9.929008 -0.995542 -0.995541 -0.973391 -0.973386 -0.811023 -0.806193 -0.755798 -0.727258 -0.701901 -0.701474 -0.686633 -0.648209 -0.633449 -0.609591 -0.575796 -0.571424 -0.567833 -0.550964 -0.520149 -0.520063 -0.467033 -0.466869 -0.451822 -0.447798 -0.430783 -0.430466 -0.418214 -0.416003 -0.406526 -0.406173 -0.404772 -0.404711 -0.397921 -0.395914 -0.387834 -0.386366 -0.381073 -0.373210 -0.359316 -0.353820 -0.349383 -0.336837 -0.333062 -0.326183 -0.323642 -0.319379 -0.314289 -0.261761 -0.261648 -0.254524 -0.253614 -0.252242 -0.243027 -0.217388 -0.217367 -0.155117 -0.153439 -0.086091 -0.079029 -0.062761 -0.062197 -0.008974 0.000052 0.062896 0.068673 0.076328 0.086976 0.092072 0.092216 0.105003 0.106703 0.110486 0.118675 0.121002 0.130745 0.132034 0.134049 0.143847 0.148827 0.149949 0.152276 0.159785 0.169098 0.174466 0.193050 0.193827 0.198655 0.204436 0.210576 0.223265 0.228992 0.231133 0.235880 0.238990 0.242022 0.243780 0.256132 0.259535 0.276544 0.278023 0.280063 0.284970 0.287072 0.293586 0.303571 0.311630 0.314615 0.316186 0.322240 0.332900 0.339826 0.345457 0.350858 0.351428 0.353050 0.366324 0.368470 0.371336 0.378527 0.385688 0.387698 0.394915 0.400645 0.403645 0.406358 0.417020 0.417648 0.428027 0.428943 0.431096 0.431831 0.445857 0.449451 0.462993 0.479299 0.481649 0.492744 0.492949 0.510153 0.533221 0.540709 0.543029 0.557961 0.561151 0.581973 0.598150 0.603259 0.608262 0.630062 0.645073 0.655976 0.668126 0.670731 0.688817 0.689217 0.691355 0.701858 0.728937 0.731816 0.741947 0.745096 0.758101 0.762555 0.780953 0.801015 0.806864 0.823296 0.826908 0.875233 0.876091 0.883975 0.884525 0.905829 0.922906 0.939005 0.942491 0.960936 0.977987 0.998095 1.014794 1.020190 1.037916 1.051809 1.054262 1.078231 1.093871 1.124515 1.129035 1.139064 1.182081 1.202573 1.237223 1.267931 1.271926 1.293820 1.362793 1.389006 1.390172 1.431619 1.478454 1.637109 1.639277 1.656041 1.656936 22.242918 22.308385 22.452043 22.459998 22.502410 22.506054 22.548071 22.549838 22.552121 22.572763 22.639359 22.648982 22.653347 22.665436 22.708453 22.713463 22.757391 22.764432 41.474801 41.474874 41.516170 41.516176 29.116972 29.116972 29.117162 29.117162 15.954747 15.954864 15.955029 15.955068 15.955075 15.955894 15.953799 15.953945 15.953679 15.953776 15.954286 15.954593 15.954259 15.954339 15.954142 15.954280 15.956887 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0.34165 1.17427 0.81411 0.72235 0.71153 0.86133 0.94351 0.86570 0.08741 0.28675 0.12189 1.17427 0.81411 0.72235 0.71153 0.86133 0.94351 0.86570 0.08742 0.28674 0.12190 1.17446 0.81391 0.76217 0.40609 0.90956 0.92180 0.72636 -0.16093 -0.27557 0.19502 1.17446 0.81391 0.76217 0.40609 0.90956 0.92180 0.72636 -0.16093 -0.27554 0.19500 1.17438 0.81400 0.75002 0.56491 0.92337 0.92874 0.76446 0.09240 0.14181 0.24861 1.17438 0.81400 0.75001 0.56488 0.92338 0.92870 0.76450 0.09234 0.14167 0.24866 1.17438 0.81401 0.74993 0.56979 0.92432 0.92870 0.76398 0.08271 0.14350 0.24766 1.17438 0.81401 0.74993 0.56983 0.92432 0.92873 0.76394 0.08276 0.14364 0.24761 1.17441 0.81394 0.75507 0.58937 0.92995 0.95256 0.71801 0.05041 0.13479 0.21824 1.17441 0.81394 0.75507 0.58940 0.92994 0.95259 0.71799 0.05038 0.13492 0.21816 1.17441 0.81398 0.75546 0.57230 0.93174 0.94574 0.72338 0.08919 0.13746 0.21139 1.17441 0.81398 0.75547 0.57226 0.93175 0.94571 0.72340 0.08922 0.13736 0.21145 1.17435 0.81392 0.75277 0.45282 0.88986 0.92569 0.79471 -0.11433 -0.24036 0.23541 1.17435 0.81392 0.75277 0.45283 0.88986 0.92569 0.79471 -0.11435 -0.24030 0.23537 1.17462 0.81377 0.79131 0.42427 0.92226 0.86506 0.68185 0.06851 0.04337 0.18380 1.17462 0.81377 0.79131 0.42426 0.92225 0.86510 0.68182 0.06851 0.04336 0.18381 1.17474 0.81376 0.80385 0.53243 0.96594 0.85954 0.62569 0.16179 0.05191 0.15260 1.17474 0.81376 0.80385 0.53243 0.96596 0.85956 0.62565 0.16179 0.05193 0.15258 0.51238 0.25484 0.51243 0.25299 0.51240 0.25483 0.51241 0.25300 0.51491 0.24459 0.51491 0.24459 0.51497 0.24455 0.51497 0.24454 0.50823 0.20023 0.50823 0.20024 0.50965 0.21400 0.50965 0.21400 0.50520 0.28894 0.50520 0.28894 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 33 34 35 36 O O O O C C 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 H H -0.200763 -0.200760 -0.170185 -0.170185 -0.588868 -0.588867 0.527137 0.527124 -0.402700 -0.402530 -0.398987 -0.399146 -0.336751 -0.336800 -0.355047 -0.354996 0.315165 0.315159 0.031174 0.031173 -0.142247 -0.142245 0.232778 0.234582 0.232775 0.234582 0.240500 0.240494 0.240482 0.240488 0.291531 0.291531 0.276347 0.276348 0.205855 0.205854 0.00000 -4.12687484e-06 -1.47983969e-01 -4.52541611e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.3761 -0.0012 0.3761 -170.8745 -132.8238 -128.3912 0.0009 -0.2175 -0.0107 -26.8447 11.2060 15.6387 0.0009 -0.2175 -0.0107 -0.5407 -61.8457 -1.6564 -0.1256 19.6323 -0.6777 -0.1383 -6.8582 -0.6675 -0.8465 -18666.6364 -1214.2893 -283.1600 1.4147 -348.4354 0.8779 -1.2997 -349.0814 -1.0625 -3847.6194 -2871.1627 -246.4282 -2.1003 -99.2107 0.4331 0 -993.9011271 7.024E-9 2.354E-5 -19.9583594,8.3313799,11.6269795,0.000647,-0.1616713,-0.0079437 C01 [X(C18H14O4)] -0.0000041 -0.147984 -0.0004525 @ -0.000031108 -0.000052014 0.000004408 0.000029092 -0.000051885 0.000002581 0.000008710 0.000040409 -0.000015582 -0.000011281 0.000040779 -0.000004430 -0.000016625 -0.000003607 0.000005377 0.000016587 -0.000003632 -0.000005137 -0.000004594 0.000003764 0.000006460 0.000004983 0.000004149 -0.000005913 -0.000020022 -0.000025451 0.000004848 0.000019544 -0.000025965 -0.000006290 -0.000019790 0.000008700 0.000006398 0.000019873 0.000008571 -0.000007201 0.000049095 -0.000017625 -0.000001792 -0.000050824 -0.000015090 -0.000002339 0.000034115 0.000008998 -0.000008204 -0.000032796 0.000009891 0.000009544 0.000003050 0.000012414 -0.000007506 -0.000000866 0.000008818 0.000013388 0.000043151 0.000088619 0.000011592 -0.000048221 0.000088267 -0.000043960 -0.000019783 -0.000064834 0.000048054 0.000032566 -0.000062454 0.000014816 -0.000004544 -0.000009500 -0.000000931 0.000000399 0.000013374 0.000009830 0.000004378 -0.000009505 0.000000899 -0.000000322 0.000013161 -0.000009905 -0.000006315 -0.000002090 0.000006201 0.000006160 -0.000002308 -0.000006037 -0.000003909 0.000002074 0.000001346 0.000003774 0.000002061 -0.000001575 -0.000005220 0.000001687 -0.000012583 0.000004649 0.000000351 0.000016705 0.000003764 0.000000792 -0.000001755 -0.000003674 0.000000354 0.000001775 0.000008638 -0.000004846 -0.000021678 -0.000012634 -0.000006429 -0.000001400 280.19019999999983 AuxInfo=1/0/N:5,6,9,11,10,12,13,15,14,16,21,22,7,8,17,18,19,20,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:36O1O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1s17;s2s18;s3s19;s4s20;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000259280 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:5,6,9,11,10,12,13,15,14,16,21,22,7,8,17,18,19,20,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:36O1O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1s17;s2s18;s3s19;s4s20;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13278.inp" -scrdir="/scratch/" chk=000259280-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 000259280 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 16 16 16 16 12 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 0 0 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 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 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| 0.000086 0.000025 0.029900 0.010614 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.102685e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1479.1010122177 248 584 248 77 77 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 36 36 36 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 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:5,6,9,11,10,12,13,15,14,16,21,22,7,8,17,18,19,20,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:36O1O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1s17;s2s18;s3s19;s4s20;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.615619 0.000000 3.552245 13.986992 0.000000 13.986292 3.552244 13.441021 0.000000 6.597216 7.285060 6.842548 7.497824 0.000000 7.284578 6.597223 7.498644 6.842535 1.569030 0.000000 5.111451 8.766785 5.445293 8.927732 1.517769 2.554102 0.000000 8.766380 5.111449 8.928431 5.445289 2.554104 1.517770 3.897715 0.000000 4.876552 9.698962 4.330336 9.387013 2.554198 3.394893 1.419550 4.730235 0.000000 9.698270 4.876557 9.387337 4.330331 3.393971 2.554189 4.729565 1.419558 5.254613 0.000000 4.245739 9.411026 5.508208 9.997669 2.557285 3.396149 1.423037 4.736843 2.441675 5.801237 0.000000 9.410986 4.245738 9.998607 5.508198 3.397071 2.557294 4.737510 1.423029 5.802324 2.441676 5.271362 0.000000 3.723637 11.056476 2.991429 10.766618 3.855058 4.622101 2.465655 6.040406 1.408496 6.611617 2.829607 7.063070 0.000000 11.055855 3.723650 10.766885 2.991428 4.621401 3.855045 6.039861 2.465653 6.611598 1.408489 7.062159 2.829605 7.986370 0.000000 2.842229 10.797443 4.539640 11.300640 3.849311 4.616201 2.458402 6.039196 2.818307 7.050452 1.403653 6.624740 2.456398 8.359558 0.000000 10.797421 2.842222 11.301482 4.539624 4.616900 3.849323 6.039736 2.458400 7.051362 2.818309 6.624757 1.403659 8.360342 2.456398 7.995485 0.000000 2.423214 11.571648 3.128881 11.668873 4.375410 5.139172 2.858131 6.614472 2.453398 7.417933 2.457385 7.431362 1.425634 8.785606 1.426120 8.791076 0.000000 11.571340 2.423223 11.669403 3.128869 5.139173 4.375406 6.614471 2.858126 7.418357 2.453393 7.430938 2.457384 8.785980 1.425634 8.790703 1.426117 9.415271 0.000000 1.272949 13.029555 2.510485 13.125675 5.858390 6.571196 4.341297 8.063545 3.837828 8.866449 3.790598 8.859616 2.562832 10.244724 2.490286 10.232981 1.484549 10.880939 0.000000 13.029313 1.272950 13.126180 2.510482 6.571256 5.858392 8.063594 4.341297 8.866850 3.837832 8.859304 3.790595 10.245087 2.562845 10.232697 2.490276 10.880977 1.484554 12.350319 0.000000 2.365956 14.081627 1.252460 13.848582 6.870239 7.552023 5.381549 9.034036 4.525579 9.667871 5.118506 9.973038 3.117489 11.059756 3.933964 11.323465 2.664112 11.838074 1.543347 13.309599 0.000000 14.081141 2.365951 13.848796 1.252459 7.551601 6.870224 9.033676 5.381539 9.667864 4.525571 9.972395 5.118492 11.059764 3.117488 11.322886 3.933942 11.837801 2.664099 13.309322 1.543337 14.152106 0.000000 6.917127 6.941056 7.577653 7.596241 1.106109 2.187318 2.168941 2.772423 3.417497 3.779128 2.712209 3.152708 4.602191 4.798115 4.094644 4.312235 4.885043 5.030322 6.332326 6.384415 7.478644 7.490208 0.000000 7.212595 7.226616 6.996669 7.007711 1.105916 2.186704 2.168212 2.766093 2.708115 3.144893 3.420902 3.773569 4.096762 4.307160 4.594966 4.782186 4.882582 5.019196 6.351700 6.394513 7.193078 7.195767 1.779909 0.000000 6.940396 6.916933 7.597356 7.577897 2.187320 1.106100 2.772423 2.168936 3.780249 3.417804 3.151374 2.711804 4.799035 4.602409 4.311243 4.094365 5.030336 4.885020 6.384355 6.332285 7.490802 7.478752 2.524860 3.090414 0.000000 7.225939 7.212454 7.008869 6.996989 2.186703 1.105925 2.766090 2.168218 3.146232 2.708519 3.772443 3.420598 4.308158 4.097039 4.781265 4.594749 5.019176 4.882597 6.394410 6.351704 7.196338 7.193240 3.090419 2.527919 1.779909 0.000000 5.846860 9.467022 4.724926 8.776512 2.755041 3.469223 2.177316 4.605146 1.096745 4.830083 3.436323 5.831569 2.168416 6.152016 3.915030 6.964944 3.444449 7.119884 4.726721 8.531473 5.169487 9.179613 3.739593 2.501349 4.116345 3.030057 0.000000 9.466075 5.846857 8.776597 4.724906 3.467646 2.755045 4.603948 2.177338 4.829600 1.096746 5.830091 3.436332 6.151661 2.168398 6.963695 3.915033 7.119122 3.444437 8.530789 4.726715 9.179373 5.169467 4.114551 3.027599 3.740121 2.502124 4.224880 0.000000 4.893728 8.935225 6.552854 9.903907 2.760232 3.471600 2.181438 4.617380 3.436381 5.837994 1.096772 4.852753 3.926357 6.986341 2.168542 6.175227 3.449491 7.143321 4.658397 8.517641 6.074174 9.742051 2.508828 3.745499 3.031696 4.109755 4.343591 6.068233 0.000000 8.935431 4.893740 9.905075 6.552849 3.473167 2.760228 4.618565 2.181417 5.839463 3.436375 4.853226 1.096772 6.987582 3.926355 6.175577 2.168560 7.144076 3.449499 8.518227 4.658405 9.742935 6.074168 3.034132 4.111546 2.508057 3.744977 6.070028 4.343593 4.252877 0.000000 4.066953 11.813578 2.229560 11.242625 4.729284 5.427767 3.454539 6.798152 2.176215 7.204350 3.922474 7.919900 1.092871 8.570853 3.447962 9.178470 2.184065 9.486116 2.799739 10.931354 2.763432 11.638760 5.550374 4.799409 5.691435 4.953353 2.499416 6.605693 5.019218 7.930215 0.000000 11.812779 4.066963 11.242653 2.229557 5.426697 4.729272 6.797286 3.454543 7.203974 2.176213 7.918761 3.922474 8.570554 1.092872 9.177475 3.447960 9.485499 2.184061 10.930779 2.799748 11.638533 2.763432 5.690047 4.951785 5.550714 4.799837 6.605633 2.499397 7.928797 5.019218 9.050553 0.000000 2.477820 11.405782 5.040575 12.155366 4.738387 5.437083 3.457767 6.816567 3.913389 7.925398 2.182998 7.241307 3.439803 9.199294 1.095293 8.607319 2.170140 9.516205 2.655288 10.933813 4.198061 12.100323 4.815542 5.556122 4.971683 5.684500 5.010085 7.920973 2.516869 6.654756 4.341120 10.067958 0.000000 11.405981 2.477806 12.156355 5.040554 5.438131 4.738401 6.817413 3.457763 7.926522 3.913389 7.241668 2.183002 9.200278 3.439802 8.607609 1.095291 9.516812 2.170138 10.934308 2.655272 12.101072 4.198035 4.973212 5.685864 4.815128 5.555791 7.922382 5.010085 6.654807 2.516894 10.069112 4.341115 9.118812 0.000000 2.450636 15.094525 2.076501 14.943239 7.892175 8.561880 6.386264 10.057608 5.611456 10.737996 5.975529 10.947214 4.207911 12.132475 4.686721 12.313558 3.574688 12.877914 2.197327 14.352484 1.117867 15.226258 8.445507 8.259842 8.425864 8.230274 6.284065 10.270743 6.855172 10.656479 3.877585 12.730785 4.724267 13.057608 0.000000 15.094178 2.450649 14.943540 2.076491 8.561687 7.892172 10.057440 6.386262 10.738134 5.611452 10.946774 5.975528 12.132610 4.207915 12.313155 4.686714 12.877785 3.574689 14.352338 2.197331 15.226362 1.117870 8.425580 8.230022 8.445551 8.259930 10.271105 6.284045 10.655823 6.855183 12.731114 3.877582 13.057037 4.724258 16.295142 0.000000 C18H14O4 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 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:5,6,9,11,10,12,13,15,14,16,21,22,7,8,17,18,19,20,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:36O1O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1s17;s2s18;s3s19;s4s20;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0730401 0.0719678 0.0681810 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= 12880 NPrTT= 66934 LenC2= 9886 LenP2D= 31606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.24D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -993.538556200728 -993.637043784337 -0.098487583608 -993.791249176833 -0.154205392496 -993.081158839555 0.710090337278 -993.836587410692 -0.755428571137 -993.895270700165 -0.058683289473 -993.900804243328 -0.005533543163 -993.901258912332 -0.000454669004 -993.901296399577 -0.000037487245 -993.901303628413 -0.000007228836 -993.901145140069 0.000158488343 -993.901145661200 -0.000000521130 -993.901145461405 0.000000199795 -993.901145709079 -0.000000247674 -993.901145727103 -0.000000018024 -993.901145729217 -0.000000002114 -993.901145729479 -0.000000000261 -993.901145729518 -0.000000000040 -993.901145729544 -0.000000000025 -993.901145730 19 9.890783459758e+02 -5.275882900720e+03 1.813802396797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409002. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 1.13D+03 2.35D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 4.80D+02 4.42D+00. 108 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 2.55D+00 1.55D-01. 108 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 2.17D-03 5.27D-03. 85 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 4.00D-07 4.81D-05. 17 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 3.13D-11 4.76D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 3.83D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 536 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.792 -0.005 201.461 -22.669 -0.005 92.142 667.237 -0.010 500.539 -62.884 -0.021 146.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2675.900S 2018-02-21T06:51:46.000+01:00 -18.80479 -18.80479 -18.78551 -18.78551 -10.01576 -10.01576 -10.01230 -10.01230 -9.94749 -9.94748 -9.94238 -9.94238 -9.93246 -9.93246 -9.93240 -9.93239 -9.93076 -9.93076 -9.92962 -9.92962 -9.92908 -9.92901 -0.99554 -0.99554 -0.97339 -0.97339 -0.81103 -0.80619 -0.75580 -0.72726 -0.70190 -0.70148 -0.68663 -0.64821 -0.63345 -0.60959 -0.57580 -0.57143 -0.56784 -0.55097 -0.52015 -0.52006 -0.46703 -0.46687 -0.45182 -0.44780 -0.43078 -0.43047 -0.41821 -0.41600 -0.40653 -0.40617 -0.40477 -0.40471 -0.39792 -0.39592 -0.38784 -0.38637 -0.38107 -0.37321 -0.35932 -0.35382 -0.34938 -0.33684 -0.33306 -0.32619 -0.32364 -0.31938 -0.31429 -0.26176 -0.26165 -0.25453 -0.25362 -0.25225 -0.24303 -0.21739 -0.21737 -0.15512 -0.15344 -0.08609 -0.07903 -0.06276 -0.06220 -0.00897 0.00005 0.06289 0.06866 0.07632 0.08698 0.09208 0.09221 0.10500 0.10670 0.11049 0.11867 0.12100 0.13074 0.13203 0.13404 0.14385 0.14882 0.14995 0.15227 0.15978 0.16910 0.17446 0.19305 0.19382 0.19865 0.20444 0.21057 0.22326 0.22899 0.23112 0.23587 0.23898 0.24202 0.24378 0.25613 0.25953 0.27653 0.27800 0.28005 0.28496 0.28707 0.29358 0.30356 0.31162 0.31459 0.31618 0.32223 0.33290 0.33981 0.34545 0.35085 0.35142 0.35304 0.36631 0.36845 0.37133 0.37852 0.38568 0.38769 0.39492 0.40064 0.40363 0.40635 0.41701 0.41764 0.42803 0.42895 0.43109 0.43181 0.44587 0.44943 0.46300 0.47930 0.48165 0.49275 0.49295 0.51014 0.53322 0.54070 0.54304 0.55795 0.56114 0.58198 0.59815 0.60326 0.60826 0.63005 0.64507 0.65597 0.66812 0.67072 0.68882 0.68921 0.69136 0.70186 0.72894 0.73181 0.74195 0.74509 0.75810 0.76255 0.78093 0.80101 0.80686 0.82329 0.82690 0.87523 0.87609 0.88397 0.88452 0.90582 0.92290 0.93900 0.94248 0.96092 0.97796 0.99808 1.01479 1.02019 1.03791 1.05179 1.05424 1.07823 1.09384 1.12450 1.12903 1.13902 1.18207 1.20256 1.23720 1.26792 1.27191 1.29384 1.36277 1.38900 1.39015 1.43162 1.47845 1.63711 1.63928 1.65604 1.65694 22.24291 22.30838 22.45204 22.46000 22.50241 22.50605 22.54807 22.54983 22.55212 22.57276 22.63935 22.64898 22.65334 22.66543 22.70845 22.71346 22.75739 22.76443 41.47480 41.47487 41.51617 41.51618 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 33 34 35 36 O O O O C C 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 H H -0.200760 -0.200757 -0.170194 -0.170194 -0.588915 -0.588913 0.527096 0.527084 -0.402688 -0.402516 -0.398965 -0.399126 -0.336764 -0.336810 -0.355048 -0.355002 0.315203 0.315197 0.031158 0.031159 -0.142226 -0.142225 0.232796 0.234600 0.232792 0.234600 0.240496 0.240491 0.240478 0.240483 0.291536 0.291536 0.276349 0.276351 0.205849 0.205848 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 21 22 O O O O C C C C C C C C C C C C C C C C C C -0.200760 -0.200757 -0.170194 -0.170194 -0.121519 -0.121521 0.527096 0.527084 -0.162192 -0.162025 -0.158486 -0.158643 -0.045228 -0.045273 -0.078699 -0.078651 0.315203 0.315197 0.031158 0.031159 0.063623 0.063623 0.00000 3.09403052e-06 -1.47998552e-01 1.25832051e-04 3.84792123e+02 -4.90015253e-03 2.01461339e+02 -2.26689729e+01 -4.51183387e-03 9.21420693e+01 -3.9296 -1.5550 -0.0007 -0.0002 0.0003 6.3487 12.7322 18.1000 25.2732 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 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|A|A|A|A|A|A|A|A|A|A|A|A 12.7316 18.0963 25.2611 30.0666 45.9418 48.6126 58.4897 93.6046 93.7434 121.2885 140.2610 161.1468 172.1682 245.7074 247.0459 277.7052 318.4809 326.3243 370.2622 377.9421 400.3674 400.5819 407.0384 476.1783 499.2312 507.0342 523.9452 594.6174 600.8370 619.5400 621.4964 641.2222 647.6792 659.5440 688.3629 750.3826 753.2200 788.8178 802.9977 822.3700 864.5578 865.4902 865.7148 878.9986 973.6687 976.0047 986.1918 988.9561 1001.4118 1002.9747 1003.3128 1003.6305 1006.7515 1007.2499 1029.2729 1029.6249 1099.6068 1127.5468 1149.0742 1196.9754 1197.1947 1219.5772 1221.9466 1261.8577 1264.8426 1271.0050 1271.5335 1313.5106 1316.5341 1318.2440 1346.7336 1346.7573 1380.6694 1381.6052 1416.2081 1416.8436 1475.6487 1488.5086 1497.5493 1498.1517 1537.6715 1539.4106 1571.1822 1571.5213 1614.3587 1617.5292 1624.7456 1624.8083 2919.4574 2919.6665 2992.5537 3001.2118 3043.2411 3068.9424 3125.3808 3125.7647 3129.1391 3129.4082 3158.1748 3158.2280 3178.0477 3178.0729 7.3122 6.4252 6.3423 4.4985 5.1136 4.8396 6.5316 3.2007 3.1243 8.3349 5.8184 4.5262 6.5359 6.7668 6.3387 6.6940 4.6519 2.8258 3.1260 6.3807 2.8784 2.8805 5.1286 4.7034 7.3774 3.4633 5.6399 3.0226 2.6917 7.5377 7.3866 7.2368 7.4814 5.3034 3.8005 4.6055 3.7498 1.1896 5.5270 2.2053 1.4767 1.2467 1.2715 2.4223 1.9240 1.7999 3.4938 1.7295 1.4411 1.5282 1.3902 1.3807 4.4829 3.9241 3.4183 3.5007 1.3810 1.3225 1.1302 1.1293 1.1316 2.5407 2.3654 1.2248 1.5009 4.0096 4.1731 1.3569 1.3238 1.2962 1.2442 1.2444 4.4116 4.8029 3.5041 3.4349 1.1221 1.1024 2.4686 2.5873 7.5746 7.6005 7.2681 7.3806 6.4730 6.4051 9.1620 9.1358 1.0882 1.0882 1.0589 1.0595 1.1018 1.1051 1.0892 1.0892 1.0905 1.0905 1.0953 1.0953 1.0950 1.0950 0.0007 0.0012 0.0024 0.0024 0.0064 0.0067 0.0132 0.0165 0.0162 0.0722 0.0674 0.0693 0.1141 0.2407 0.2279 0.3042 0.2780 0.1773 0.2525 0.5370 0.2718 0.2723 0.5006 0.6284 1.0833 0.5246 0.9122 0.6297 0.5725 1.7046 1.6810 1.7531 1.8491 1.3592 1.0610 1.5279 1.2534 0.4361 2.0998 0.8787 0.6503 0.5502 0.5614 1.1027 1.0747 1.0102 2.0020 0.9966 0.8515 0.9058 0.8245 0.8194 2.6771 2.3457 2.1337 2.1865 0.9838 0.9906 0.8792 0.9533 0.9556 2.2265 2.0810 1.1491 1.4147 3.8163 3.9753 1.3794 1.3519 1.3271 1.3295 1.3298 4.9548 5.4016 4.1407 4.0627 1.4396 1.4390 3.2618 3.4214 10.5521 10.6120 10.5713 10.7395 9.9393 9.8737 14.2498 14.2102 5.4647 5.4657 5.5870 5.6227 6.0123 6.1325 6.2684 6.2702 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