Gaussian 09 GINC-KIMIK2024 CBGUSER 000288860 EM64L-G09RevD.01 14-Apr-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 186.14519999999993 0 1 AuxInfo=1/0/N:14,15,5,6,12,13,3,4,9,8,10,7,11,2,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s7;s8;s1s9s10;s8;s10;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17258.inp" -scrdir="/scratch/" chk=000288860.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 000288860 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 16 14 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 15.9949146 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 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 2 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 11 3 4 7 5 16 17 6 18 19 6 20 21 22 23 8 9 10 12 11 24 11 13 14 25 15 26 15 27 28 1.2076 1.4872 1.4929 1.3611 1.5393 1.1126 1.1112 1.5372 1.1124 1.1118 1.5399 1.1032 1.1054 1.1035 1.1054 1.5043 1.3823 1.4283 1.3799 1.461 1.0693 1.5266 1.375 1.4158 1.0856 1.4152 1.0906 1.3882 1.0896 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 6 6 20 4 4 4 5 5 22 2 2 8 7 7 10 7 7 11 8 8 11 1 1 9 8 8 14 10 10 15 12 12 15 13 13 14 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 4 7 7 5 16 17 16 17 17 6 18 19 18 19 19 6 20 21 20 21 21 5 22 23 22 23 23 8 9 9 10 12 12 11 24 24 11 13 13 9 10 10 14 25 25 15 26 26 15 27 27 14 28 28 111.911 126.2574 121.7585 105.6489 109.5585 110.5572 111.339 111.6056 108.1274 105.7219 109.7605 109.8248 111.9695 112.1358 107.4277 106.6354 111.2898 110.662 111.2961 110.5408 106.4762 106.6267 111.2893 110.6912 111.2806 110.6217 106.3937 125.3389 125.5165 109.14 106.7388 133.2368 120.0242 110.8509 128.2335 120.9155 108.3265 121.6958 129.9776 130.1105 124.9458 104.9437 118.4062 122.6366 118.9573 118.1041 120.9819 120.914 121.2373 118.7474 120.0153 120.5324 119.1744 120.2932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 4 4 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 2 2 9 9 2 2 8 8 7 7 12 12 7 7 10 10 7 7 24 24 8 8 13 13 8 8 11 11 8 8 25 25 10 10 26 26 12 12 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 16 17 5 16 17 6 18 19 6 18 19 8 9 8 9 6 20 21 6 20 21 6 20 21 5 22 23 5 22 23 5 22 23 4 22 23 4 22 23 4 22 23 10 12 10 12 11 24 11 24 11 13 11 13 14 25 14 25 1 10 1 10 1 9 1 9 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 6.9299 -113.1066 127.8237 -169.9837 69.9798 -49.0899 4.8888 -116.0484 126.0598 -178.0381 61.0247 -56.8671 -3.1344 177.7229 -179.7664 1.0909 -15.9436 -137.4938 104.3246 102.917 -18.6332 -136.8147 -136.1527 102.2971 -15.8845 -14.7394 -136.2648 105.6381 104.7518 -16.7735 -134.8706 -134.4008 104.0738 -14.0233 19.0991 140.63 -101.3231 140.6452 -97.8238 20.2231 -101.2472 20.2838 138.3306 -179.2353 0.6015 0.0261 179.8629 179.2103 -0.8708 -0.0495 179.8694 0.0062 179.9417 -179.8564 0.0791 -179.9119 0.1023 -0.0924 179.9217 179.9961 0.0516 0.0703 -179.8742 -179.9822 -0.0341 0.0894 -179.9624 -0.0165 -179.9996 179.9036 -0.0795 0.0481 -179.9776 -179.9655 0.0089 -0.029 179.9932 179.9542 -0.0237 0.0135 179.9912 -179.9605 0.0172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6300 LenP2D= 21509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.46D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00447 0.00620 0.00980 0.01328 0.01623 0.01728 0.01876 0.01984 0.01994 0.02045 0.02078 0.02140 0.02189 0.02212 0.02323 0.02445 0.02912 0.04004 0.04760 0.04849 0.05122 0.05524 0.05832 0.06105 0.06391 0.06771 0.06844 0.08197 0.08304 0.08945 0.09741 0.11279 0.15328 0.15970 0.15999 0.16002 0.16070 0.20907 0.21829 0.21993 0.22668 0.23236 0.24406 0.24724 0.24979 0.25035 0.27129 0.27170 0.27835 0.28314 0.30013 0.31929 0.32308 0.32356 0.32426 0.32515 0.32856 0.33095 0.33207 0.33312 0.33443 0.34555 0.34763 0.34875 0.34926 0.35098 0.37099 0.37451 0.40310 0.42214 0.43572 0.46590 0.47082 0.48513 0.50870 0.53738 0.80575 RFO step: Lambda=-3.49887143D-07. 1 2 3 0.00108079 0.00000156 0.00000000 0.00000112 0.00000095 0.00000095 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 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 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 2.40351 2.81095 2.80901 2.58396 2.92360 2.09546 2.08562 2.91702 2.09699 2.08895 2.92929 2.08340 2.08889 2.08299 2.08883 2.84971 2.65462 2.69298 2.66012 2.76008 2.05809 2.87299 2.64006 2.69182 2.06522 2.68958 2.06932 2.66638 2.07081 2.07032 1.95110 2.22011 2.11085 1.80975 1.93006 1.93568 1.94013 1.95454 1.89341 1.81495 1.92036 1.92010 1.95408 1.97338 1.88068 1.80769 1.95568 1.91878 1.97300 1.92113 1.88694 1.80165 1.95806 1.92237 1.96942 1.92504 1.88681 2.19178 2.18813 1.90322 1.86284 2.33311 2.08699 1.91688 2.21524 2.15071 1.89594 2.13076 2.25638 2.25282 2.18460 1.84577 2.07151 2.13943 2.07220 2.06592 2.09225 2.12501 2.11478 2.08032 2.08808 2.09632 2.09617 2.09069 0.19585 -1.88518 2.29667 -2.89446 1.30770 -0.79364 0.21095 -1.88463 2.32914 -2.97826 1.20935 -0.86007 -0.12780 3.02725 3.06931 -0.05882 -0.52058 -2.65266 1.53177 1.55353 -0.57855 -2.67730 -2.60857 1.54254 -0.55622 -0.52861 -2.65387 1.52669 1.54401 -0.58125 -2.68387 -2.61085 1.54708 -0.55555 0.65204 2.76963 -1.40139 2.77253 -1.39307 0.71910 -1.39867 0.71892 2.83109 3.13859 -0.02785 -0.01461 3.10213 -3.13684 -0.02349 0.01633 3.12968 0.00719 3.13397 -3.11374 0.01304 -3.12823 0.00201 -0.01400 3.11624 3.12755 -0.01159 0.01296 -3.12618 -3.13705 0.00222 0.02076 -3.12316 -0.00161 -3.13916 3.12185 -0.01570 0.00416 -3.13965 -3.12652 0.01285 -0.00845 3.13904 3.12902 -0.00667 0.00725 -3.14022 -3.13211 0.00360 0.00028 -0.00001 -0.00003 0.00007 0.00006 -0.00005 0.00005 0.00004 -0.00002 0.00004 0.00005 0.00005 -0.00008 0.00005 -0.00008 -0.00006 0.00002 -0.00009 0.00005 0.00000 -0.00002 -0.00005 0.00002 -0.00006 0.00000 -0.00003 -0.00001 0.00005 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00006 -0.00002 0.00004 -0.00005 0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00004 0.00003 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00005 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00007 -0.00002 0.00001 0.00004 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00005 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00004 0.00007 0.00000 -0.00006 0.00009 -0.00008 -0.00001 0.00009 0.00001 -0.00004 0.00009 -0.00011 -0.00003 0.00013 -0.00007 0.00005 -0.00011 0.00001 -0.00001 0.00009 -0.00007 0.00006 -0.00009 0.00003 -0.00001 0.00006 -0.00005 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00001 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0.00008 -0.00117 -0.00081 -0.00078 0.00225 0.00261 0.00263 0.00035 0.00061 0.00075 -0.00281 -0.00255 -0.00241 -0.00381 -0.00239 -0.00013 0.00129 0.00152 0.00157 0.00161 0.00143 0.00147 0.00152 0.00123 0.00127 0.00132 0.00062 0.00071 0.00068 0.00057 0.00066 0.00063 0.00029 0.00038 0.00035 -0.00136 -0.00128 -0.00139 -0.00128 -0.00121 -0.00132 -0.00147 -0.00140 -0.00151 0.00043 0.00070 -0.00080 -0.00053 -0.00077 -0.00058 0.00045 0.00064 0.00081 0.00022 0.00059 0.00000 -0.00047 -0.00001 -0.00018 0.00028 -0.00073 0.00004 -0.00091 -0.00014 0.00018 -0.00055 0.00083 0.00010 0.00011 0.00032 -0.00061 -0.00040 0.00025 0.00027 -0.00019 -0.00017 -0.00004 -0.00008 -0.00026 -0.00030 -0.00014 -0.00010 -0.00016 -0.00012 2.40362 2.81097 2.80885 2.58412 2.92381 2.09528 2.08577 2.91711 2.09694 2.08907 2.92951 2.08357 2.08867 2.08314 2.08859 2.84959 2.65460 2.69274 2.66024 2.76021 2.05812 2.87296 2.64011 2.69174 2.06523 2.68955 2.06930 2.66648 2.07082 2.07031 1.95127 2.22009 2.11054 1.80995 1.93004 1.93574 1.93973 1.95474 1.89337 1.81509 1.92038 1.92020 1.95378 1.97360 1.88051 1.80795 1.95567 1.91877 1.97282 1.92108 1.88691 1.80189 1.95809 1.92231 1.96921 1.92501 1.88685 2.19167 2.18829 1.90315 1.86301 2.33291 2.08702 1.91681 2.21527 2.15075 1.89586 2.13081 2.25640 2.25263 2.18476 1.84579 2.07148 2.13947 2.07218 2.06588 2.09242 2.12488 2.11476 2.08024 2.08819 2.09632 2.09608 2.09077 0.19469 -1.88598 2.29589 -2.89221 1.31030 -0.79101 0.21130 -1.88401 2.32988 -2.98107 1.20680 -0.86249 -0.13161 3.02486 3.06918 -0.05753 -0.51905 -2.65109 1.53338 1.55496 -0.57707 -2.67579 -2.60734 1.54381 -0.55490 -0.52799 -2.65316 1.52737 1.54458 -0.58059 -2.68324 -2.61056 1.54745 -0.55520 0.65068 2.76835 -1.40278 2.77125 -1.39427 0.71778 -1.40014 0.71752 2.82957 3.13902 -0.02716 -0.01541 3.10160 -3.13761 -0.02408 0.01679 3.13032 0.00800 3.13418 -3.11315 0.01304 -3.12871 0.00200 -0.01418 3.11652 3.12683 -0.01154 0.01205 -3.12632 -3.13686 0.00167 0.02159 -3.12306 -0.00149 -3.13883 3.12123 -0.01611 0.00441 -3.13938 -3.12672 0.01267 -0.00849 3.13896 3.12877 -0.00697 0.00711 -3.14032 -3.13227 0.00348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000285 0.000033 0.004294 0.001081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.378599e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 11 3 4 7 5 16 17 6 18 19 6 20 21 22 23 8 9 10 12 11 24 11 13 14 25 15 26 15 27 28 1.2719 1.4875 1.4865 1.3674 1.5471 1.1089 1.1037 1.5436 1.1097 1.1054 1.5501 1.1025 1.1054 1.1023 1.1054 1.508 1.4048 1.4251 1.4077 1.4606 1.0891 1.5203 1.3971 1.4244 1.0929 1.4233 1.095 1.411 1.0958 1.0956 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-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 3 3 4 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 6 6 20 4 4 4 5 5 22 2 2 8 7 7 10 7 7 11 8 8 11 1 1 9 8 8 14 10 10 15 12 12 15 13 13 14 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 4 7 7 5 16 17 16 17 17 6 18 19 18 19 19 6 20 21 20 21 21 5 22 23 22 23 23 8 9 9 10 12 12 11 24 24 11 13 13 9 10 10 14 25 25 15 26 26 15 27 27 14 28 28 111.7897 127.2027 120.9426 103.691 110.5841 110.9063 111.1614 111.9868 108.4846 103.9892 110.0287 110.0135 111.9604 113.0663 107.7551 103.5729 112.052 109.9379 113.0443 110.0726 108.1138 103.227 112.1885 110.1439 112.8396 110.2969 108.1061 125.5796 125.3706 109.0462 106.7328 133.6773 119.5758 109.8289 126.924 123.2266 108.6291 122.0834 129.281 129.0768 125.1681 105.7549 118.6885 122.5801 118.7283 118.3683 119.8771 121.7541 121.1678 119.1937 119.6383 120.11 120.1015 119.7877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 4 4 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 2 2 9 9 2 2 8 8 7 7 12 12 7 7 10 10 7 7 24 24 8 8 13 13 8 8 11 11 8 8 25 25 10 10 26 26 12 12 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 16 17 5 16 17 6 18 19 6 18 19 8 9 8 9 6 20 21 6 20 21 6 20 21 5 22 23 5 22 23 5 22 23 4 22 23 4 22 23 4 22 23 10 12 10 12 11 24 11 24 11 13 11 13 14 25 14 25 1 10 1 10 1 9 1 9 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 11.2216 -108.0126 131.5896 -165.8404 74.9254 -45.4723 12.0865 -107.9811 133.4498 -170.6418 69.2906 -49.2785 -7.3225 173.4487 175.8585 -3.3703 -29.827 -151.986 87.7641 89.0107 -33.1483 -153.3982 -149.4599 88.3811 -31.8688 -30.2871 -152.0553 87.4732 88.4653 -33.3029 -153.7744 -149.5909 88.6409 -31.8306 37.3593 158.6879 -80.2937 158.8544 -79.8169 41.2015 -80.1377 41.1909 162.2093 179.8281 -1.5957 -0.8372 177.739 -179.7277 -1.3461 0.9359 179.3174 0.4119 179.563 -178.4041 0.747 -179.2345 0.115 -0.8023 178.5472 179.1957 -0.6638 0.7423 -179.1171 -179.7395 0.127 1.1897 -178.9438 -0.092 -179.8605 178.8687 -0.8998 0.2384 -179.8888 -179.1366 0.7362 -0.4841 179.8539 179.2799 -0.3822 0.4154 -179.9215 -179.4568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:14,15,5,6,12,13,3,4,9,8,10,7,11,2,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s7;s8;s1s9s10;s8;s10;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.789352 0.000000 6.054777 1.487250 0.000000 5.353038 1.492885 2.469350 0.000000 7.190193 2.411752 1.539336 2.467573 0.000000 6.853168 2.415637 2.469436 1.537184 1.539915 0.000000 3.516571 1.361143 2.541474 2.494091 3.733160 3.721141 0.000000 3.552107 2.546400 3.111640 3.915934 4.578742 4.948736 1.504267 0.000000 2.422009 2.439183 3.829519 2.953559 4.818315 4.435504 1.382316 2.353122 0.000000 2.429117 3.666995 4.485484 4.823720 5.896464 6.066768 2.353841 1.428328 2.369679 0.000000 1.207569 3.656410 4.866893 4.393622 6.055232 5.840615 2.341597 2.396215 1.461020 1.526597 0.000000 4.800321 3.238572 3.156743 4.726830 4.683029 5.435575 2.647823 1.379941 3.710512 2.432448 3.707323 0.000000 3.102356 4.927196 5.541470 6.163691 7.022874 7.342137 3.673055 2.448344 3.720675 1.374973 2.630258 2.841336 0.000000 5.166383 4.629158 4.543921 6.106933 6.057359 6.851165 3.871946 2.401587 4.694999 2.768169 4.274904 1.415813 2.434286 0.000000 4.492358 5.311518 5.551648 6.708059 7.079592 7.674603 4.266239 2.792282 4.704176 2.393022 3.870740 2.443344 1.415180 1.388159 0.000000 6.318939 2.134842 1.112557 3.161959 2.203115 3.102065 2.935388 3.214202 4.237006 4.589296 5.131682 3.023494 5.522552 4.316991 5.394978 0.000000 6.178818 2.146465 1.111205 3.270360 2.205450 3.339463 2.826127 3.000448 4.150246 4.384170 4.986846 2.760466 5.287875 4.049351 5.135016 1.800514 0.000000 5.222875 2.142178 3.184961 1.112359 3.122107 2.208998 2.818816 4.252593 2.965362 4.988912 4.378390 5.174747 6.336685 6.503103 6.991930 4.052932 3.723478 0.000000 5.147524 2.142562 3.252236 1.111784 3.332937 2.210640 2.792739 4.236385 2.899084 4.949821 4.314109 5.178981 6.301016 6.501681 6.973355 3.670947 4.156095 1.792818 0.000000 8.053429 3.280046 2.195410 3.351684 1.103212 2.196001 4.569958 5.280719 5.703228 6.644349 6.902743 5.198012 7.701570 6.512122 7.630931 2.368447 2.845071 4.123633 4.031605 0.000000 7.651090 3.047146 2.189112 3.072653 1.105378 2.188083 4.272143 5.044817 5.329632 6.345935 6.530656 5.080926 7.431575 6.402411 7.443612 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2.830591 4.748378 2.422181 3.888008 2.469889 1.423262 1.410987 0.000000 6.481518 2.145238 1.108870 3.125623 2.204931 2.937283 2.997988 3.305681 4.326468 4.690879 5.226141 3.113675 5.653514 4.428977 5.536554 0.000000 6.232673 2.145308 1.103663 3.282879 2.211364 3.372763 2.829846 3.031124 4.163172 4.396872 4.983398 2.845192 5.333542 4.141645 5.218159 1.795464 0.000000 5.347325 2.137953 3.119900 1.109680 2.933312 2.212533 2.863634 4.307709 3.036121 5.052988 4.453647 5.253294 6.427037 6.595101 7.095160 3.986269 3.685651 0.000000 5.102953 2.134544 3.286559 1.105427 3.375510 2.223021 2.731078 4.173847 2.814521 4.864916 4.225545 5.155854 6.236108 6.475101 6.935097 3.701407 4.174792 1.789274 0.000000 8.185525 3.330277 2.211285 3.403313 1.102490 2.226269 4.633111 5.355943 5.782929 6.717377 6.974067 5.289309 7.802434 6.617328 7.750920 2.433094 2.769364 3.986790 4.237899 0.000000 7.426467 2.869144 2.186722 2.830586 1.105395 2.191101 4.082202 4.962382 5.066961 6.195869 6.282553 5.158417 7.351986 6.507073 7.478833 3.077882 2.404907 2.921811 3.901716 1.787505 0.000000 7.574710 3.331973 3.408905 2.209734 2.223576 1.102273 4.586687 5.889261 5.146735 6.940442 6.585732 6.451310 8.269879 7.875568 8.678811 3.987445 4.227889 2.446453 2.784479 2.739087 2.465690 0.000000 7.231058 2.870594 2.843457 2.186271 2.193946 1.105360 4.091872 5.226943 4.827453 6.341368 6.169458 5.659108 7.598144 7.047986 7.902316 2.932402 3.907035 3.086162 2.423870 2.472867 3.090667 1.787214 0.000000 2.860134 2.861111 4.342648 2.769392 4.970122 4.306802 2.235555 3.432244 1.089093 3.426123 2.250034 4.794061 4.760895 5.828796 5.822998 4.890512 4.780798 2.654868 2.426772 5.996949 5.192890 4.841748 4.737269 0.000000 5.803135 3.167767 2.630441 4.624240 4.113596 4.992708 3.042323 2.198342 4.334037 3.457394 4.590580 1.092868 3.954428 2.172539 3.445607 2.374762 2.195617 5.209764 5.156807 4.472649 4.562361 6.016160 5.183587 5.272803 0.000000 2.947139 5.836168 6.601670 6.940479 8.025442 8.194833 4.510259 3.455353 4.259130 2.162181 2.914019 3.957020 1.095036 3.458277 2.205720 6.686133 6.363494 7.115100 6.902491 8.810955 8.289397 9.092098 8.463408 5.160767 5.049317 0.000000 6.325869 5.425247 5.105486 6.908439 6.585383 7.445542 4.837725 3.427003 5.781049 3.890736 5.391949 2.180054 3.446827 1.095825 2.172781 4.794104 4.540490 7.406880 7.306815 6.899579 6.945346 8.473379 7.596258 6.854308 2.484278 4.365183 0.000000 5.287984 6.452550 6.666854 7.837109 8.196883 8.762121 5.400602 3.926071 5.783709 3.419212 4.809038 3.457854 2.188605 2.174176 1.095565 6.520421 6.199601 8.182556 8.018455 8.741739 8.501025 9.762757 8.961090 6.844423 4.339209 2.549076 2.497164 0.000000 1.0890493 0.4148987 0.3044098 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6287 LenP2D= 21442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.66D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -632.026527312233 -632.109799576685 -0.083272264452 -632.146905865572 -0.037106288887 -631.792423841500 0.354482024072 -632.277902205787 -0.485478364287 -632.300508536083 -0.022606330296 -632.301677828056 -0.001169291972 -632.301707919938 -0.000030091883 -632.301723327451 -0.000015407513 -632.301775066946 -0.000051739495 -632.301774783485 0.000000283460 -632.301775278946 -0.000000495461 -632.301775367935 -0.000000088988 -632.301775445225 -0.000000077291 -632.301775447840 -0.000000002615 -632.301775447947 -0.000000000107 -632.301775448007 -0.000000000060 -632.301775448 17 6.296884950646e+02 -3.328784460231e+03 1.137985834378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36220534e+00 1.77825519e+00 2.35313416e-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 8 7 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 0.056257880 -0.071797780 -0.008628351 -0.014376640 0.002813739 0.003117875 0.007278148 0.002827049 -0.002236858 0.008586462 -0.003819010 0.000274665 -0.004219417 0.007066993 0.006302973 -0.008411040 -0.004460319 -0.005831807 -0.001726427 0.008466203 0.000219943 -0.001025346 -0.020682565 -0.002671628 0.008844832 -0.008036856 -0.001030587 -0.017985577 -0.004326096 -0.000568977 -0.048724520 0.070471251 0.008752160 -0.001910788 0.014754744 0.001806047 0.012623168 0.000318143 0.000091163 -0.006459698 0.011862161 0.001390166 0.014070904 -0.001653536 -0.000077701 -0.000428999 -0.000598201 0.002544999 -0.002556260 -0.001718088 -0.003292033 0.001303430 0.001420968 -0.001716909 0.000574676 0.000934054 0.002967154 0.000500531 0.000482584 0.000191513 0.001780117 -0.000804372 -0.000136494 0.000441024 -0.000395633 -0.000205003 0.001864126 -0.000005303 -0.000084606 -0.010348704 -0.011045679 -0.001471879 -0.002378957 0.003425269 -0.000290494 0.001880614 -0.002718293 -0.000356275 0.001028794 0.004234742 0.000533272 0.003517666 0.002983831 0.000407673 0.071797780 0.014856857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -632.312559558544 -632.312594359585 -0.000034801041 -632.312590126384 0.000004233201 -632.312594717458 -0.000004591074 -632.312809637973 -0.000214920514 -632.312809728721 -0.000000090748 -632.312809728412 0.000000000309 -632.312809913957 -0.000000185545 -632.312809972826 -0.000000058869 -632.312809973847 -0.000000001021 -632.312809974037 -0.000000000190 -632.312809974075 -0.000000000038 -632.312809974069 0.000000000006 -632.312809974 13 6.291405692330e+02 -3.317185010669e+03 1.132478525825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.724086 -14.049286 -9.963490 -9.958812 -9.955004 -9.949510 -9.924789 -9.923942 -9.922447 -9.916901 -9.913296 -9.911011 -9.907578 -9.905936 -9.880641 -0.912696 -0.897866 -0.799112 -0.757262 -0.723076 -0.695930 -0.681586 -0.650174 -0.611137 -0.564069 -0.554534 -0.549512 -0.515475 -0.491217 -0.472049 -0.468763 -0.426165 -0.421196 -0.405553 -0.402879 -0.394815 -0.385402 -0.378941 -0.377703 -0.358315 -0.343347 -0.337454 -0.331225 -0.328362 -0.317566 -0.313055 -0.307455 -0.300070 -0.288505 -0.230635 -0.224954 -0.177366 -0.174768 -0.095380 -0.046034 -0.000247 0.053318 0.062640 0.065052 0.071882 0.080630 0.093528 0.101706 0.109421 0.119227 0.127202 0.131678 0.140000 0.150028 0.153697 0.155744 0.165277 0.167272 0.174723 0.185213 0.200683 0.203104 0.213858 0.224227 0.229131 0.236214 0.247273 0.253456 0.263850 0.267577 0.275705 0.280286 0.290829 0.301806 0.313036 0.322535 0.328687 0.342592 0.346218 0.352124 0.359081 0.363397 0.369780 0.377984 0.382990 0.392031 0.395003 0.397392 0.401033 0.406964 0.418322 0.428816 0.438375 0.443741 0.450150 0.466580 0.473269 0.491072 0.503908 0.510889 0.531251 0.550483 0.563438 0.585355 0.585464 0.610863 0.624899 0.632094 0.677614 0.700576 0.729876 0.744285 0.760527 0.797232 0.802905 0.840424 0.869726 0.875979 0.892952 0.907757 0.931173 0.937613 0.957477 0.975852 0.988887 1.011983 1.035311 1.042461 1.058224 1.071847 1.078685 1.097179 1.105464 1.143754 1.156489 1.174455 1.188532 1.205761 1.259214 1.274193 1.343392 1.363885 1.372062 1.455738 1.564334 1.729761 22.269128 22.480767 22.492644 22.546168 22.570195 22.585432 22.599897 22.604716 22.642869 22.690062 22.708323 22.739832 22.795626 31.541896 41.584186 29.117452 22.045719 15.955755 15.955676 15.958332 15.958134 15.952830 15.957451 15.957418 15.954701 15.955802 15.956174 15.954251 15.951813 15.953487 2.596128 1.822958 1.523662 1.498209 1.563336 1.462956 1.641526 1.663984 1.650040 1.419512 1.553014 1.482724 1.387614 1.234617 1.474786 1.050581 1.358253 1.261752 1.025455 1.396060 1.257762 1.153707 1.404853 1.470419 1.063121 1.579589 1.660913 1.367372 1.550772 1.543700 1.109841 1.273442 1.595716 1.355279 1.243028 1.410922 2.335232 1.542453 1.755499 1.409573 1.630456 1.183525 1.614917 1.326556 1.516783 1.200192 1.216147 1.233681 1.343285 1.623969 1.184335 1.542582 1.269052 1.249298 1.225504 1.356530 1.154536 1.263067 1.228133 1.448379 1.314570 1.520481 1.659114 1.545832 1.346626 1.289822 1.280838 1.599669 1.628321 1.283534 1.459290 1.319610 2.344707 1.571829 1.333516 1.739859 1.443041 1.481398 2.283043 1.670811 1.979233 1.413245 1.539546 1.483064 1.722132 1.896132 1.850282 1.990622 2.207187 1.869472 2.379590 1.634848 2.344039 2.154303 2.051493 1.726999 1.914862 2.366979 2.218190 1.656892 1.893992 1.663532 2.337591 2.760161 2.243278 2.245459 3.220424 2.192931 2.402326 2.389092 2.479265 2.811021 2.114434 2.313309 2.535659 2.661782 2.967225 2.841808 2.812689 2.817311 2.903984 2.941886 2.977238 2.969706 2.857055 2.840661 2.846182 2.797500 2.644203 2.662518 2.783837 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13254 0.85915 0.97652 0.86048 1.22188 1.16334 0.97677 0.35440 0.30695 0.36559 1.15916 0.83104 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-4.7597 41.1477 8.8180 -26.7584 27.4023 5.5369 -1.8720 -7.8836 7.2256 -2.3507 -3032.4002 -1312.1038 -147.2599 60.9822 3.1871 95.6827 -64.9488 -4.8234 -61.8516 -787.3862 -592.5596 -248.3397 -25.4498 14.0078 -24.7810 0 -632.31281 4.881E-9 7.483E-5 8.4045077,-4.9746489,-3.4298588,8.8217141,0.8057202,-0.1494196 C01[X(C13H13N1O1)] -2.4464592 1.9242333 0.1658794 @ 0.000161561 -0.000236224 0.000011638 -0.000119239 0.000085081 -0.000175117 0.000092158 -0.000040135 0.000053137 0.000103918 0.000043151 -0.000014847 -0.000042452 0.000036624 0.000065868 -0.000039946 -0.000047121 -0.000064541 0.000066415 -0.000022391 0.000195784 0.000056218 -0.000165833 -0.000084247 0.000013833 -0.000079493 0.000005766 -0.000097948 0.000021915 0.000054654 -0.000139096 0.000340391 -0.000050623 0.000032070 0.000092700 -0.000040197 0.000046105 0.000018244 0.000017136 -0.000086295 0.000002596 0.000011726 0.000032679 -0.000049288 -0.000012494 -0.000040680 -0.000029571 0.000035836 0.000034321 0.000026515 0.000024981 -0.000014984 0.000005486 -0.000017547 0.000013668 -0.000046609 -0.000020069 -0.000036961 0.000030036 -0.000030137 0.000009399 0.000006226 -0.000078866 -0.000039225 -0.000019965 0.000033108 0.000024500 -0.000021107 0.000079389 0.000008394 0.000023333 -0.000010417 -0.000008767 0.000000426 0.000009573 -0.000006756 0.000021844 -0.000001972 -0.000013486 0.000002509 0.000004433 -0.000009406 0.000000661 -0.000001956 186.14519999999993 AuxInfo=1/0/N:14,15,5,6,12,13,3,4,9,8,10,7,11,2,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s7;s8;s1s9s10;s8;s10;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000288860 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:14,15,5,6,12,13,3,4,9,8,10,7,11,2,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s7;s8;s1s9s10;s8;s10;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17800.inp" -scrdir="/scratch/" chk=000288860-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 000288860 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 16 14 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 15.9949146 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 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 2 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 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| 0.000339 0.000093 0.033890 0.011831 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.431039e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 923.2530979213 176 412 176 53 53 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 28 28 28 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 0 186.14519999999993 AuxInfo=1/0/N:14,15,5,6,12,13,3,4,9,8,10,7,11,2,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s7;s8;s1s9s10;s8;s10;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.858917 0.000000 6.135404 1.487491 0.000000 5.394182 1.486466 2.462466 0.000000 7.212944 2.386530 1.547102 2.424995 0.000000 6.888350 2.387824 2.433515 1.543620 1.550113 0.000000 3.582134 1.367373 2.557724 2.483844 3.715514 3.694970 0.000000 3.612001 2.557980 3.148214 3.911953 4.598844 4.922242 1.508002 0.000000 2.468394 2.463104 3.859847 2.948548 4.792865 4.426009 1.404766 2.372770 0.000000 2.481239 3.674200 4.513799 4.811596 5.895509 6.036138 2.354213 1.425066 2.377078 0.000000 1.271881 3.666106 4.886719 4.383547 6.027497 5.819483 2.344910 2.392981 1.460573 1.520319 0.000000 4.877509 3.277203 3.224179 4.755100 4.761529 5.431133 2.680968 1.407676 3.759854 2.447982 3.726814 0.000000 3.137759 4.959420 5.599518 6.176028 7.060646 7.333890 3.697588 2.469319 3.746069 1.397060 2.636783 2.862242 0.000000 5.236653 4.674745 4.622108 6.140474 6.150544 6.853853 3.910438 2.436340 4.745814 2.794929 4.297791 1.424449 2.455898 0.000000 4.540676 5.362310 5.635199 6.741785 7.162265 7.683785 4.307366 2.830591 4.748379 2.422182 3.888008 2.469889 1.423262 1.410987 0.000000 6.481519 2.145238 1.108870 3.125623 2.204931 2.937282 2.997989 3.305681 4.326468 4.690879 5.226142 3.113675 5.653514 4.428977 5.536555 0.000000 6.232674 2.145308 1.103664 3.282879 2.211365 3.372763 2.829846 3.031124 4.163173 4.396872 4.983398 2.845192 5.333542 4.141645 5.218159 1.795464 0.000000 5.347325 2.137953 3.119900 1.109680 2.933313 2.212533 2.863634 4.307709 3.036121 5.052988 4.453647 5.253293 6.427037 6.595100 7.095160 3.986269 3.685650 0.000000 5.102953 2.134544 3.286559 1.105427 3.375510 2.223021 2.731078 4.173847 2.814521 4.864917 4.225545 5.155854 6.236108 6.475101 6.935098 3.701408 4.174792 1.789274 0.000000 8.185525 3.330277 2.211285 3.403313 1.102489 2.226269 4.633111 5.355943 5.782930 6.717377 6.974067 5.289309 7.802434 6.617328 7.750920 2.433094 2.769364 3.986790 4.237899 0.000000 7.426467 2.869144 2.186721 2.830586 1.105394 2.191101 4.082202 4.962382 5.066962 6.195869 6.282553 5.158417 7.351985 6.507073 7.478833 3.077882 2.404907 2.921811 3.901715 1.787504 0.000000 7.574711 3.331974 3.408905 2.209734 2.223576 1.102274 4.586688 5.889261 5.146735 6.940443 6.585733 6.451310 8.269878 7.875568 8.678811 3.987445 4.227889 2.446453 2.784479 2.739087 2.465690 0.000000 7.231058 2.870595 2.843457 2.186271 2.193947 1.105360 4.091873 5.226943 4.827453 6.341369 6.169459 5.659109 7.598144 7.047986 7.902317 2.932402 3.907035 3.086162 2.423870 2.472868 3.090667 1.787214 0.000000 2.860134 2.861111 4.342648 2.769392 4.970123 4.306801 2.235555 3.432245 1.089093 3.426124 2.250034 4.794061 4.760895 5.828795 5.822998 4.890512 4.780798 2.654867 2.426772 5.996949 5.192889 4.841748 4.737269 0.000000 5.803135 3.167767 2.630441 4.624240 4.113597 4.992708 3.042324 2.198342 4.334038 3.457395 4.590580 1.092868 3.954427 2.172539 3.445607 2.374763 2.195617 5.209764 5.156807 4.472649 4.562361 6.016161 5.183588 5.272804 0.000000 2.947139 5.836167 6.601670 6.940478 8.025443 8.194832 4.510258 3.455353 4.259130 2.162180 2.914019 3.957019 1.095036 3.458276 2.205720 6.686133 6.363494 7.115099 6.902491 8.810955 8.289397 9.092098 8.463408 5.160767 5.049317 0.000000 6.325869 5.425247 5.105487 6.908440 6.585384 7.445542 4.837726 3.427003 5.781050 3.890736 5.391949 2.180055 3.446827 1.095826 2.172781 4.794104 4.540491 7.406880 7.306816 6.899579 6.945346 8.473380 7.596259 6.854309 2.484278 4.365183 0.000000 5.287984 6.452550 6.666854 7.837108 8.196884 8.762120 5.400602 3.926071 5.783709 3.419212 4.809037 3.457854 2.188605 2.174176 1.095564 6.520421 6.199600 8.182555 8.018455 8.741738 8.501024 9.762757 8.961091 6.844423 4.339209 2.549076 2.497164 0.000000 C13H13NO 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 0 186.14519999999993 AuxInfo=1/0/N:14,15,5,6,12,13,3,4,9,8,10,7,11,2,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s7;s8;s1s9s10;s8;s10;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0890493 0.4148987 0.3044098 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= 6786 NPrTT= 34807 LenC2= 6287 LenP2D= 21442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.66D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -632.041066393674 -632.036180827385 0.004885566289 -631.939187841001 0.096992986384 -632.029557383370 -0.090369542369 -632.279553836886 -0.249996453516 -632.298081108115 -0.018527271229 -632.310431299826 -0.012350191711 -632.312267912406 -0.001836612580 -632.312562401868 -0.000294489462 -632.312634089847 -0.000071687980 -632.312640321716 -0.000006231869 -632.312802386144 -0.000162064427 -632.312801118853 0.000001267291 -632.312802675982 -0.000001557130 -632.312802710325 -0.000000034343 -632.312802754426 -0.000000044101 -632.312802758916 -0.000000004489 -632.312802759075 -0.000000000159 -632.312802759122 -0.000000000048 -632.312802759126 -0.000000000004 -632.312802759 20 6.291406743444e+02 -3.317185271278e+03 1.132478696254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094517. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.49D-15 1.15D-09 XBig12= 6.25D+02 1.41D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.49D-15 1.15D-09 XBig12= 2.78D+02 2.72D+00. 84 vectors produced by pass 2 Test12= 7.49D-15 1.15D-09 XBig12= 8.40D-01 8.61D-02. 84 vectors produced by pass 3 Test12= 7.49D-15 1.15D-09 XBig12= 4.83D-04 1.88D-03. 55 vectors produced by pass 4 Test12= 7.49D-15 1.15D-09 XBig12= 3.41D-08 1.49D-05. 10 vectors produced by pass 5 Test12= 7.49D-15 1.15D-09 XBig12= 3.00D-12 2.38D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.15D-09 XBig12= 1.15D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 403 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.741 -5.115 173.481 -0.773 1.707 74.028 427.682 -75.623 420.437 -4.241 9.015 119.084 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1473.200S 2018-04-14T02:59:54.000+02:00 -18.72408 -14.04927 -9.96349 -9.95881 -9.95500 -9.94951 -9.92479 -9.92394 -9.92245 -9.91690 -9.91330 -9.91101 -9.90758 -9.90594 -9.88064 -0.91269 -0.89786 -0.79911 -0.75726 -0.72307 -0.69593 -0.68159 -0.65017 -0.61113 -0.56407 -0.55453 -0.54951 -0.51547 -0.49121 -0.47205 -0.46875 -0.42616 -0.42120 -0.40556 -0.40288 -0.39481 -0.38540 -0.37894 -0.37770 -0.35831 -0.34335 -0.33745 -0.33123 -0.32836 -0.31757 -0.31305 -0.30745 -0.30007 -0.28850 -0.23063 -0.22495 -0.17736 -0.17476 -0.09538 -0.04603 -0.00025 0.05332 0.06265 0.06507 0.07189 0.08063 0.09353 0.10171 0.10942 0.11923 0.12720 0.13169 0.14000 0.15004 0.15370 0.15574 0.16530 0.16730 0.17473 0.18522 0.20068 0.20310 0.21386 0.22423 0.22915 0.23621 0.24728 0.25347 0.26386 0.26760 0.27571 0.28031 0.29083 0.30182 0.31303 0.32258 0.32871 0.34257 0.34622 0.35213 0.35909 0.36341 0.36979 0.37801 0.38299 0.39202 0.39499 0.39739 0.40103 0.40696 0.41832 0.42882 0.43838 0.44375 0.45018 0.46660 0.47326 0.49107 0.50391 0.51089 0.53125 0.55047 0.56345 0.58536 0.58549 0.61088 0.62490 0.63209 0.67761 0.70057 0.72987 0.74430 0.76052 0.79722 0.80291 0.84044 0.86972 0.87598 0.89293 0.90775 0.93118 0.93762 0.95748 0.97586 0.98888 1.01199 1.03531 1.04246 1.05824 1.07186 1.07869 1.09721 1.10545 1.14371 1.15649 1.17445 1.18853 1.20577 1.25922 1.27420 1.34343 1.36389 1.37207 1.45575 1.56434 1.72977 22.26913 22.48077 22.49265 22.54617 22.57020 22.58543 22.59990 22.60472 22.64287 22.69006 22.70832 22.73983 22.79563 31.54191 41.58419 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 O N 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 -0.217627 -0.150678 -0.379039 -0.365929 -0.465022 -0.457183 0.311310 0.183831 -0.555951 0.239616 -0.054904 -0.311967 -0.406968 -0.266796 -0.223281 0.227931 0.244501 0.231819 0.246185 0.235616 0.230148 0.236713 0.228709 0.259022 0.243976 0.278304 0.225464 0.232201 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 O N C C C C C C C C C C C C C -0.217627 -0.150678 0.093393 0.112075 0.000742 0.008239 0.311310 0.183831 -0.296928 0.239616 -0.054904 -0.067991 -0.128664 -0.041332 0.008920 0.00000 2.40284502e+00 -1.98499543e+00 -4.20900997e-02 2.15740841e+02 -5.11453768e+00 1.73481271e+02 -7.72972772e-01 1.70701091e+00 7.40277396e+01 -7.5333 -5.2214 0.0005 0.0005 0.0006 10.3348 54.2125 76.6461 123.0927 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 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 54.0206 76.6203 123.0643 149.1215 157.9800 209.1756 239.3305 248.1516 249.3561 325.5119 338.7283 409.9884 472.9791 528.2584 572.2414 576.9684 625.3048 641.1068 679.3410 690.0876 735.5008 761.0872 764.9860 772.7134 816.3531 854.7058 865.1647 886.6259 891.7088 918.1952 928.4954 953.9368 986.7027 991.1562 1019.5177 1054.8534 1069.2878 1107.3201 1110.9983 1126.4799 1147.2488 1166.7455 1172.7306 1180.0733 1200.8027 1223.7986 1242.0117 1279.9262 1283.2697 1308.4341 1316.3358 1325.0057 1344.6811 1369.6714 1429.1593 1444.2338 1456.0481 1470.3726 1474.7473 1487.5844 1496.7356 1574.3733 1600.4455 1603.3470 1625.2236 2962.3923 2966.4575 3012.3321 3013.5903 3037.0072 3053.4342 3084.1750 3096.4335 3129.3841 3145.8366 3160.2041 3174.3501 3218.0474 3.4592 2.9820 3.6094 5.2093 3.4362 3.6045 5.9569 1.8153 3.5245 5.6527 5.2120 2.9719 4.8101 7.7243 2.8351 3.1535 4.6794 4.4367 2.1956 4.2941 4.6671 1.4296 2.7854 2.7924 2.4761 1.6929 1.8622 1.7130 2.8690 2.5435 1.4022 1.4295 1.6355 1.3748 2.4004 2.8776 2.0972 1.7433 1.6542 2.7972 2.2135 1.3785 1.3658 1.3914 2.1116 1.2800 1.2810 1.5679 2.2971 1.3463 1.2469 1.6514 1.6273 3.7272 3.5737 2.6110 3.5446 1.0883 1.0925 1.0895 1.1001 7.2932 8.5301 8.1381 8.4879 1.0636 1.0658 1.0692 1.0625 1.0957 1.0974 1.1004 1.1050 1.0856 1.0909 1.0964 1.0959 1.0958 0.0059 0.0103 0.0322 0.0683 0.0505 0.0929 0.2010 0.0659 0.1291 0.3529 0.3523 0.2943 0.6340 1.2700 0.5470 0.6185 1.0780 1.0744 0.5970 1.2048 1.4875 0.4879 0.9604 0.9823 0.9723 0.7287 0.8212 0.7934 1.3441 1.2634 0.7122 0.7664 0.9381 0.7957 1.4701 1.8866 1.4128 1.2594 1.2030 2.0913 1.7165 1.1057 1.1067 1.1416 1.7939 1.1295 1.1643 1.5133 2.2287 1.3580 1.2729 1.7082 1.7336 4.1196 4.3006 3.2088 4.4276 1.3862 1.3999 1.4204 1.4521 10.6508 12.8732 12.3261 13.2093 5.4992 5.5257 5.7163 5.6852 5.9542 6.0283 6.1669 6.2423 6.2638 6.3610 6.4511 6.5061 6.6859 0.0604 0.8706 0.8310 0.7434 1.0296 1.8918 4.6170 0.0255 5.3139 0.3360 1.8145 2.2221 0.3276 11.1978 3.8679 1.4746 2.3772 0.7352 6.5180 0.5830 0.7853 107.5506 22.8171 2.8367 10.6042 0.9416 1.7291 3.9744 26.4617 9.6679 1.0011 2.5979 2.1045 1.0883 12.3990 2.4725 1.2271 46.9830 10.1510 5.9391 9.0030 2.9733 2.1339 4.4368 59.6702 7.0523 3.3996 12.4804 26.3553 4.8106 0.2022 1.4287 15.9498 39.5358 55.0365 3.2600 3.2641 11.4084 36.0058 2.5627 30.8417 730.1163 34.9585 29.9505 30.8697 53.2075 17.0213 27.6133 18.9523 32.5426 20.6850 30.9268 47.2628 2.1539 11.1998 26.7430 19.1986 3.1436 8 7 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 0.02 0.00 0.12 0.00 -0.02 -0.16 0.01 0.00 -0.01 -0.01 -0.01 -0.13 -0.04 0.05 0.21 0.04 -0.01 0.14 0.00 -0.01 -0.13 0.00 0.00 -0.08 0.01 -0.01 -0.11 0.00 0.00 0.04 0.01 0.00 0.02 -0.01 0.00 -0.14 0.00 0.00 0.13 -0.01 0.00 -0.05 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