Gaussian 09 GINC-KIMIK2023 CBGUSER 000072600 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 302.32829999999984 0 1 AuxInfo=1/0/N:18,17,16,15,8,9,10,11,14,13,19,12,7,5,6,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:32SSS1OOO1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s4s8;s4s9;s1s3s7;s2;s13;s13;s14;s15;s16s17;s5s6s14;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26310.inp" -scrdir="/scratch/" chk=000072600.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000072600 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 32 32 32 16 16 16 14 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 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 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 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 2 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 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 1 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 2 12 13 12 10 11 19 32 19 8 9 12 10 20 21 11 22 23 24 25 26 27 14 15 16 19 17 28 18 29 18 30 31 2.0595 1.7517 1.7837 1.6671 1.432 1.4319 1.3596 0.9809 1.2329 1.4563 1.4564 1.3547 1.5226 1.0949 1.0929 1.5225 1.0916 1.0961 1.0966 1.0944 1.0944 1.0964 1.398 1.3977 1.3949 1.4587 1.3948 1.0874 1.3949 1.087 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 10 19 8 8 9 7 7 7 10 10 20 7 7 7 11 11 22 4 4 4 8 8 24 4 4 4 9 9 26 1 1 3 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 5 5 6 1 2 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 12 13 11 32 9 12 12 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 3 7 7 14 15 15 16 19 19 17 28 28 18 29 29 18 30 30 17 31 31 6 14 14 101.3008 101.836 111.1815 111.8722 115.8644 121.9736 121.977 110.0355 107.1611 113.283 109.4083 107.7346 109.1769 110.0107 114.1701 105.7756 110.8294 108.8562 106.9121 110.2831 109.1075 107.8978 111.4031 110.1923 107.8573 110.2589 107.8076 109.227 110.1174 111.4433 107.8852 124.057 113.0987 122.8232 122.0723 118.3401 119.5876 120.1923 122.129 117.6787 120.2151 121.4865 118.2946 120.0055 122.0203 117.9677 120.0004 120.0157 119.9837 119.9991 120.0299 119.9706 122.4298 112.3142 125.256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 2 2 1 1 11 11 11 10 10 10 32 32 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 2 2 15 15 2 2 14 14 13 13 19 19 13 13 16 16 13 13 28 28 14 14 29 29 15 15 30 30 1 1 1 2 2 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 12 12 13 13 10 10 10 11 11 11 19 19 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 13 3 7 14 15 8 24 25 9 26 27 6 14 10 20 21 10 20 21 11 22 23 11 22 23 1 3 1 3 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 16 19 16 19 17 28 17 28 18 29 18 29 5 6 5 6 18 30 18 30 17 31 17 31 16 31 16 31 89.9987 88.3698 -89.9987 -119.9995 60.0005 61.6824 -60.9854 -177.9159 -61.7488 178.0105 61.0326 0.0922 -179.844 49.3416 -69.5267 169.9988 -135.5116 105.6201 -14.8544 -49.4035 -174.7302 68.0035 135.4499 10.1232 -107.1431 -31.6087 149.9997 143.2423 -35.1493 -53.5768 67.7346 -172.5902 63.9051 -174.7835 -55.1082 -177.5187 -56.2073 63.4679 53.7051 172.5452 -67.7682 -179.082 -60.2419 59.4447 -61.7703 57.0698 176.7565 179.9875 -0.0101 -0.0125 179.9899 -179.9803 0.7359 0.0197 -179.2642 0.0036 179.057 -179.9987 -0.9453 149.9378 -29.9962 -30.0598 150.0061 -0.018 -179.817 179.2884 -0.5106 -0.0019 179.7662 -179.0931 0.6749 0.009 -179.7592 179.8081 0.0399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57051 LenC2= 10338 LenP2D= 32099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.71D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00694 0.00807 0.00963 0.01140 0.01319 0.01606 0.01847 0.01882 0.02074 0.02097 0.02158 0.02162 0.02170 0.02187 0.02214 0.02620 0.03435 0.03792 0.04141 0.04275 0.04634 0.05192 0.05254 0.05572 0.05854 0.05900 0.06135 0.06382 0.06967 0.08844 0.09091 0.09201 0.09354 0.10887 0.11615 0.11685 0.13406 0.14694 0.15557 0.15989 0.16024 0.16054 0.16502 0.16982 0.18085 0.19189 0.21839 0.22510 0.22584 0.23738 0.24274 0.24650 0.25325 0.25818 0.26044 0.28029 0.28278 0.30206 0.33914 0.34076 0.34125 0.34190 0.34292 0.34321 0.34574 0.34913 0.35064 0.35232 0.35282 0.35342 0.35631 0.36279 0.36413 0.37555 0.38244 0.39592 0.40161 0.41072 0.44581 0.45287 0.46259 0.46472 0.47452 0.49178 0.51277 0.53538 0.59072 0.74032 0.90284 RFO step: Lambda=-2.22632768D-07. 1 2 0.00157562 0.00000078 0.00000037 0.00000014 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 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 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 4.56960 3.48674 3.48186 3.25065 2.78293 2.77968 2.64226 1.87923 2.39091 2.80955 2.81678 2.56484 2.91202 2.09318 2.07842 2.91412 2.08324 2.09175 2.09919 2.08148 2.08238 2.09967 2.71115 2.67808 2.68826 2.78029 2.66411 2.06833 2.65336 2.06667 2.67721 2.07050 2.06804 2.07938 1.78055 1.92087 1.90094 1.95339 2.20991 2.11690 1.91560 1.87759 1.93040 1.91213 1.92567 1.90172 1.90606 1.90058 1.89261 1.94176 1.92353 1.89852 1.93807 1.92339 1.84472 1.91783 1.92786 1.91075 1.94736 1.84408 1.92029 1.92586 1.91432 1.91074 1.88263 2.19155 2.20849 2.07932 2.13550 2.06834 2.09575 2.08583 2.10159 2.10559 2.08415 2.09321 2.10752 2.06019 2.11547 2.11021 2.07660 2.09636 2.07893 2.10118 2.10306 2.11014 1.99377 2.17928 1.38748 -2.88793 0.28604 3.11819 -0.01602 1.01685 -1.11240 3.10791 -1.02111 -3.11446 1.10782 -0.01027 3.13236 0.98263 -1.09668 3.11138 -2.24166 1.96221 -0.11291 -0.97609 -3.09961 1.12038 2.24317 0.11965 -1.94355 0.17227 -2.93096 -3.05912 0.12083 -0.99471 1.13778 -3.03550 1.06326 -3.08745 -0.97754 -3.12628 -0.99379 1.11612 0.99202 3.03649 -1.14035 3.09044 -1.14828 0.95807 -1.08534 0.95913 3.06548 -3.14112 -0.00365 -0.00662 3.13084 3.14024 0.02194 0.00598 -3.11231 0.00139 3.13992 -3.13604 0.00249 -3.13737 0.00530 0.00008 -3.14043 -0.00010 -3.13472 3.11808 -0.01654 0.00454 3.14015 -3.13389 0.00172 -0.00523 -3.14084 3.12931 -0.00630 0.00002 0.00003 -0.00006 -0.00009 -0.00002 -0.00005 0.00007 -0.00003 -0.00018 0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00012 -0.00010 0.00003 -0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00015 0.00010 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00003 -0.00004 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00039 0.00013 0.00004 -0.00006 -0.00002 0.00001 0.00014 -0.00002 -0.00014 0.00003 0.00007 -0.00005 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00004 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00019 -0.00003 -0.00005 -0.00008 0.00009 -0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00004 0.00001 -0.00004 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00001 -0.00004 -0.00001 -0.00003 0.00006 -0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00006 0.00007 0.00004 0.00000 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-0.00012 -0.00012 -0.00002 -0.00008 0.00008 0.00029 -0.00003 0.00038 0.00059 0.00027 -0.00030 -0.00056 -0.00046 -0.00059 -0.00085 -0.00075 -0.00098 -0.00024 -0.00065 0.00009 0.00008 0.00020 0.00008 -0.00004 0.00007 -0.00005 0.00004 0.00015 0.00003 0.00025 0.00029 0.00017 0.00044 0.00048 0.00036 0.00039 0.00043 0.00030 -0.00009 0.00020 0.00015 0.00044 0.00001 0.00027 -0.00024 0.00002 0.00005 0.00007 -0.00024 -0.00022 -0.00055 -0.00062 -0.00026 -0.00033 0.00013 -0.00007 -0.00013 -0.00032 -0.00016 -0.00020 -0.00018 -0.00021 0.00007 0.00011 0.00027 0.00030 4.56961 3.48696 3.48174 3.25036 2.78288 2.77953 2.64251 1.87919 2.39064 2.80970 2.81683 2.56484 2.91211 2.09320 2.07841 2.91410 2.08324 2.09179 2.09920 2.08148 2.08238 2.09971 2.71117 2.67813 2.68819 2.78042 2.66412 2.06838 2.65338 2.06667 2.67722 2.07050 2.06805 2.07918 1.78033 1.92096 1.90083 1.95333 2.21002 2.11687 1.91548 1.87761 1.93055 1.91201 1.92557 1.90189 1.90601 1.90066 1.89257 1.94195 1.92344 1.89842 1.93809 1.92346 1.84479 1.91786 1.92774 1.91070 1.94722 1.84419 1.92043 1.92585 1.91433 1.91064 1.88252 2.19133 2.20881 2.07933 2.13559 2.06824 2.09586 2.08574 2.10159 2.10561 2.08421 2.09312 2.10750 2.06023 2.11545 2.11023 2.07654 2.09640 2.07890 2.10120 2.10306 2.11031 1.99347 2.17940 1.38675 -2.88773 0.28686 3.11944 -0.01502 1.01689 -1.11245 3.10785 -1.02125 -3.11457 1.10770 -0.01029 3.13228 0.98271 -1.09639 3.11136 -2.24129 1.96280 -0.11264 -0.97638 -3.10016 1.11992 2.24259 0.11881 -1.94429 0.17130 -2.93120 -3.05977 0.12092 -0.99462 1.13797 -3.03542 1.06321 -3.08737 -0.97759 -3.12624 -0.99364 1.11614 0.99227 3.03678 -1.14019 3.09088 -1.14779 0.95842 -1.08495 0.95956 3.06578 -3.14121 -0.00346 -0.00648 3.13128 3.14025 0.02221 0.00575 -3.11229 0.00145 3.13999 -3.13627 0.00227 -3.13793 0.00469 -0.00018 -3.14075 0.00003 -3.13478 3.11795 -0.01687 0.00438 3.13996 -3.13407 0.00151 -0.00516 -3.14073 3.12958 -0.00599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000030 0.006604 0.001576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.185035e-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 1 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 2 12 13 12 10 11 19 32 19 8 9 12 10 20 21 11 22 23 24 25 26 27 14 15 16 19 17 28 18 29 18 30 31 2.4181 1.8451 1.8425 1.7202 1.4727 1.4709 1.3982 0.9944 1.2652 1.4867 1.4906 1.3573 1.541 1.1077 1.0999 1.5421 1.1024 1.1069 1.1108 1.1015 1.1019 1.1111 1.4347 1.4172 1.4226 1.4713 1.4098 1.0945 1.4041 1.0936 1.4167 1.0957 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 10 19 8 8 9 7 7 7 10 10 20 7 7 7 11 11 22 4 4 4 8 8 24 4 4 4 9 9 26 1 1 3 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 5 5 6 1 2 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 12 13 11 32 9 12 12 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 3 7 7 14 15 15 16 19 19 17 28 28 18 29 29 18 30 30 17 31 31 6 14 14 119.1398 102.0182 110.0576 108.9156 111.9211 126.6184 121.2897 109.756 107.578 110.6035 109.5572 110.3327 108.9603 109.2092 108.8952 108.4385 111.2544 110.2101 108.7769 111.0434 110.2023 105.6949 109.8836 110.458 109.4781 111.5754 105.6582 110.0246 110.3435 109.6826 109.4774 107.867 125.5668 126.5373 119.1364 122.3551 118.5072 120.0777 119.5094 120.4124 120.6413 119.4131 119.9321 120.752 118.0401 121.2077 120.9063 118.9802 120.1123 119.1139 120.389 120.4962 120.9019 114.2346 124.8635 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 12 2 2 1 1 11 11 11 10 10 10 32 32 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 2 2 15 15 2 2 14 14 13 13 19 19 13 13 16 16 13 13 28 28 14 14 29 29 15 15 30 1 1 1 2 2 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 12 12 13 13 10 10 10 11 11 11 19 19 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 13 3 7 14 15 8 24 25 9 26 27 6 14 10 20 21 10 20 21 11 22 23 11 22 23 1 3 1 3 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 16 19 16 19 17 28 17 28 18 29 18 29 5 6 5 6 18 30 18 30 17 31 17 31 16 31 16 79.497 -165.4663 16.389 178.6594 -0.9177 58.2611 -63.7358 178.0699 -58.5055 -178.4452 63.4735 -0.5884 179.4711 56.3007 -62.8353 178.2691 -128.4379 112.4262 -6.4694 -55.9257 -177.5943 64.193 128.5243 6.8557 -111.357 9.8704 -167.9316 -175.2748 6.9232 -56.9926 65.1898 -173.9213 60.92 -176.8976 -56.0087 -179.1225 -56.9402 63.9488 56.8385 173.9779 -65.3375 177.0692 -65.7914 54.8932 -62.1852 54.9542 175.6388 -179.9729 -0.2093 -0.3795 179.3841 179.9224 1.2571 0.3428 -178.3225 0.0799 179.9041 -179.6816 0.1427 -179.7583 0.3039 0.0045 -179.9333 -0.0055 -179.6061 178.6528 -0.9477 0.26 179.9174 -179.5586 0.0988 -0.2997 -179.9568 179.2963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.32829999999984 AuxInfo=1/0/N:18,17,16,15,8,9,10,11,14,13,19,12,7,5,6,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:32SSS1OOO1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s4s8;s4s9;s1s3s7;s2;s13;s13;s14;s15;s16s17;s5s6s14;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.059473 0.000000 3.019626 3.920239 0.000000 5.193492 6.060513 5.093436 0.000000 5.514987 4.382934 5.682914 5.237131 0.000000 4.553600 2.915628 4.856783 6.356650 2.272931 0.000000 2.601087 3.584663 2.657601 2.798976 4.465808 4.526970 0.000000 2.940321 4.099739 3.957843 2.425064 5.046122 5.369115 1.456327 0.000000 3.902052 4.393529 3.136453 2.424415 3.802253 4.369142 1.456387 2.468293 0.000000 4.371332 5.596919 4.797748 1.432029 5.833079 6.553722 2.441060 1.522650 2.854882 0.000000 5.040058 5.806235 4.174978 1.431863 4.847449 5.799400 2.440581 2.854826 1.522459 2.362775 0.000000 1.751668 2.953578 1.667071 4.120159 4.975097 4.382465 1.354744 2.458798 2.458891 3.602444 3.601687 0.000000 2.988276 1.783663 5.023296 5.474037 3.598713 2.973365 3.676205 3.731476 4.299993 5.131096 5.541016 3.696350 0.000000 4.067810 2.789953 5.460452 5.289606 2.341427 2.392444 3.960423 4.132072 4.101294 5.313367 5.291165 4.272975 1.397973 0.000000 3.366160 2.738923 5.911727 5.755689 4.713174 4.346538 4.282086 3.856792 5.109863 5.184004 6.134689 4.405021 1.397652 2.416036 0.000000 5.149040 4.082238 6.635376 5.401681 2.701465 3.554773 4.759223 4.601140 4.770235 5.539842 5.676109 5.342306 2.421077 1.394943 2.789609 0.000000 4.614748 4.047500 7.011284 5.858744 4.901948 5.079806 5.029937 4.355519 5.660712 5.415794 6.469496 5.448372 2.420945 2.789852 1.394793 2.415915 0.000000 5.374672 4.578634 7.327956 5.687802 4.070814 4.762010 5.240045 4.703092 5.510616 5.589253 6.256797 5.852652 2.795553 2.416138 2.415841 1.394895 1.394776 0.000000 4.548708 3.133038 5.134780 5.553392 1.359604 1.232853 4.132726 4.738661 3.894374 5.827423 5.194985 4.341323 2.500216 1.458681 3.769274 2.442126 4.247742 3.731205 0.000000 3.227284 3.877516 4.622854 2.707154 4.421166 4.931026 2.064139 1.094904 2.771948 2.150642 3.291775 3.049003 3.055508 3.316844 3.092770 3.593055 3.387251 3.625799 4.127549 0.000000 2.586413 4.117785 4.148256 3.348706 5.899841 5.926715 2.138623 1.092942 3.418416 2.127634 3.816668 2.624492 3.938635 4.654169 3.809027 5.176022 4.431478 5.077388 5.402661 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-70.2613 -175.0836 -121.5090 -62.8377 -82.3241 -26.6961 -31.3776 -48.7878 -10.9615 -15.2272 -3678.7912 -2403.2659 -1424.9473 -136.9003 2.0540 -75.3532 -178.0478 -18.2822 -211.4880 -1050.1661 -824.6605 -668.2625 -83.6087 -6.6547 -49.5369 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 0 302.32829999999984 AuxInfo=1/0/N:18,17,16,15,14,13,19,5,6,2;8,9,10,11,12,7,4,1,3/E:;(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1;5.3,8.1,9.1/rA:32S1S1S1OOO1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s4s9;s1s3s7;s2;s13;s13;s14;s15;s16s17;s5s6s14;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418128 0.000000 2.882869 5.142064 0.000000 5.445731 5.546191 5.382901 0.000000 6.764134 4.472249 9.232672 7.747831 0.000000 5.054953 2.637320 7.729037 6.785408 2.317943 0.000000 2.856531 3.967025 2.753366 2.892831 7.642190 6.140450 0.000000 3.339456 3.498774 4.152195 2.484564 6.768414 5.209639 1.486747 0.000000 4.237361 5.416659 3.161422 2.491977 8.801414 7.459262 1.490574 2.467165 0.000000 4.457878 4.157264 5.140355 1.472662 6.418385 5.325152 2.476658 1.540976 2.892169 0.000000 5.147865 5.828739 4.394791 1.470943 8.492069 7.496225 2.472329 2.879259 1.542088 2.412108 0.000000 1.845104 3.687402 1.720168 4.190213 7.757219 6.185750 1.357253 2.541619 2.483019 3.631932 3.588212 0.000000 3.331320 1.842524 5.597251 5.619511 3.733786 2.908796 4.529393 4.234461 5.781859 4.326117 5.817589 4.298588 0.000000 4.728591 2.833250 7.005917 6.292702 2.410077 2.427657 5.722657 5.192426 6.898544 4.985017 6.707731 5.661068 1.434676 0.000000 3.317007 2.863238 4.977203 5.589767 4.860324 4.322102 4.379098 4.512555 5.453339 4.542640 5.457080 3.989944 1.417181 2.451013 0.000000 5.763097 4.163919 7.731890 6.856216 2.765752 3.691214 6.577439 6.173559 7.590426 5.717774 7.192749 6.531745 2.475419 1.422565 2.824054 0.000000 4.673081 4.173122 5.962971 6.217136 5.029874 5.121941 5.449469 5.609081 6.309471 5.332715 6.047972 5.153525 2.456099 2.820835 1.409785 2.431928 0.000000 5.751086 4.701812 7.292748 6.827055 4.169585 4.880462 6.469248 6.360075 7.338067 5.878124 6.901310 6.328562 2.859748 2.457201 2.458927 1.404098 1.416718 0.000000 5.380769 3.074138 7.904642 6.820204 1.398223 1.265216 6.381067 5.567589 7.619031 5.420239 7.469935 6.423651 2.510445 1.471267 3.797471 2.511440 4.292080 3.801705 0.000000 4.041533 4.261941 4.633000 2.745972 7.508187 5.820172 2.105237 1.107664 2.710634 2.178136 3.269556 3.178167 5.229044 6.133293 5.594419 7.173689 6.712957 7.434694 6.334841 0.000000 2.803716 2.485583 4.398467 3.435025 5.971085 4.233388 2.137978 1.099854 3.424047 2.182224 3.874097 2.686691 3.500049 4.455215 4.041207 5.591571 5.259984 5.937706 4.704982 1.796735 0.000000 4.396058 5.947506 2.582852 3.449231 9.479619 8.169963 2.121644 3.411356 1.102403 3.879236 2.196785 2.558540 6.216449 7.420496 5.670587 8.031453 6.456456 7.613005 8.272650 3.711061 4.243142 0.000000 4.820707 5.963929 3.752884 2.775288 9.414918 7.931167 2.119138 2.735589 1.106905 3.307487 2.186927 3.132887 6.568137 7.658364 6.392529 8.447759 7.321250 8.304549 8.227931 2.508750 3.737914 1.796133 0.000000 4.281859 3.840480 5.115347 2.128983 5.800222 4.973106 2.772227 2.184711 3.317799 1.110842 2.700799 3.653117 3.564941 4.179516 3.639431 4.756902 4.288136 4.811508 4.834801 3.098431 2.504760 4.113792 4.005192 0.000000 5.164839 4.414732 6.144183 2.063872 6.095021 5.056396 3.433993 2.185029 3.868806 1.101469 3.337431 4.564134 4.662843 5.065147 5.140589 5.838180 5.896668 6.219960 5.225735 2.495017 2.553675 4.906960 4.087849 1.806429 0.000000 6.164923 6.926530 5.064601 2.062262 9.479791 8.547188 3.431705 3.858378 2.184913 3.338034 1.101950 4.507334 6.894822 7.745585 6.481058 8.156325 6.972582 7.806542 8.506712 4.049917 4.901364 2.580168 2.497769 3.686854 4.115367 0.000000 5.018633 5.662553 4.329489 2.125441 8.108850 7.323499 2.763920 3.301554 2.183291 2.695645 1.111099 3.603777 5.329461 6.194879 4.766486 6.511120 5.178875 6.059324 7.127986 3.969899 4.110830 2.505470 3.102376 2.506587 3.683290 1.807023 0.000000 2.594950 3.002066 3.945882 5.451544 5.844205 5.001312 3.783279 4.242029 4.842833 4.527516 5.080661 3.155795 2.174831 3.445007 1.094514 3.918319 2.173780 3.447361 4.680930 5.295477 3.875374 4.909554 5.797387 3.754490 5.294094 6.089506 4.425846 0.000000 6.778596 4.996878 8.807618 7.572874 2.364533 3.963271 7.534850 7.008211 8.523092 6.446026 8.033046 7.563515 3.452892 2.163890 3.917313 1.093634 3.434850 2.181470 2.698586 7.959135 6.414296 9.017033 9.346645 5.522660 6.418578 8.963543 7.372843 5.011580 0.000000 5.080032 5.027654 5.870566 6.526388 6.098657 6.196562 5.721320 6.119874 6.405069 5.841591 6.131622 5.349537 3.440032 3.916409 2.164429 3.427601 1.095661 2.182905 5.387627 7.224200 5.910690 6.380590 7.474374 4.800908 6.528384 6.964025 5.160434 2.486845 4.348500 0.000000 6.766298 5.796160 8.112518 7.528139 4.803871 5.835805 7.369638 7.306353 8.120753 6.703329 7.562869 7.252132 3.954096 3.450163 3.450087 2.173417 2.185937 1.094362 4.683079 8.383284 6.955676 8.343932 9.117859 5.609582 7.036191 8.388061 6.647449 4.349884 2.524373 2.521788 0.000000 7.260179 4.877040 9.826548 8.218395 0.994444 2.374819 8.143072 7.153667 9.328092 6.865569 9.063434 8.297257 4.462533 3.257663 5.692623 3.755725 5.974054 5.159781 1.960981 7.782965 6.314216 10.064938 9.853888 6.375831 6.420477 10.046095 8.775709 6.622704 3.329545 7.053366 5.794379 0.000000 0.4171143 0.1713588 0.1601319 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= 229 229 231 231 232 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57051 LenC2= 9965 LenP2D= 30359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.53D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 230 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1938.13581419917 -1937.66114067666 0.474673522508 -1938.14210129416 -0.480960617499 -1938.38895028663 -0.246848992464 -1938.40438193198 -0.015431645348 -1938.43662886791 -0.032246935930 -1938.43858678820 -0.001957920296 -1938.43969007795 -0.001103289745 -1938.43988353006 -0.000193452112 -1938.43990606454 -0.000022534479 -1938.43995132710 -0.000045262560 -1938.43994947900 0.000001848100 -1938.43995209380 -0.000002614805 -1938.43995216526 -0.000000071458 -1938.43995229448 -0.000000129223 -1938.43995230499 -0.000000010507 -1938.43995230759 -0.000000002601 -1938.43995230766 -0.000000000070 -1938.43995230771 -0.000000000045 -1938.43995230774 -0.000000000030 -1938.43995231 20 1.933493662363e+03 -8.467821148986e+03 2.650380252674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.01643477e-01 -2.40290916e+00 -3.41956216e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 8 8 8 7 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 0.029683288 -0.001116912 0.087750817 -0.046960117 0.043192225 -0.028543421 0.008529176 0.023976391 -0.005667120 -0.003996972 -0.029242225 -0.012637437 0.007581977 -0.026539797 -0.020384425 -0.000794249 0.033525691 -0.003219166 0.003410523 0.003730592 -0.000854875 -0.007701699 -0.014119695 0.000503007 0.003127507 -0.010415436 -0.008951737 0.001388935 -0.001153982 0.005343514 0.004560711 0.008097320 -0.011393637 0.024810583 0.000155887 -0.025664141 -0.001910201 -0.005136410 0.007067396 -0.001731784 -0.003307370 -0.009792487 -0.003100378 -0.004270726 0.010099118 -0.008064719 -0.018628103 -0.001872137 -0.000600574 -0.005791802 0.008910764 -0.004948617 -0.009673773 -0.004768623 -0.003850749 0.004585646 0.010961554 -0.007930649 -0.008536585 0.002624483 -0.002120617 0.006437923 0.003061115 0.003810524 0.008878594 0.005777104 -0.007464407 -0.005795008 -0.005816291 0.008326909 0.005752408 0.005536056 -0.002695471 -0.005312224 0.000206271 -0.001063148 -0.003984317 -0.004699389 0.008066086 0.006854137 0.002780044 0.002929792 0.004854103 0.003157100 0.002600434 0.003289429 -0.005760925 -0.001525884 -0.003322750 0.005202636 -0.002757010 -0.005315599 -0.001515560 0.000390802 0.008332368 -0.007439609 0.087750817 0.015039470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1938.50447668356 -1938.50540311029 -0.000926426729 -1938.50539643985 0.000006670438 -1938.50540686816 -0.000010428315 -1938.50548881254 -0.000081944373 -1938.50548588468 0.000002927858 -1938.50548965101 -0.000003766326 -1938.50548954912 0.000000101887 -1938.50548973761 -0.000000188492 -1938.50548974577 -0.000000008156 -1938.50548974724 -0.000000001474 -1938.50548974751 -0.000000000269 -1938.50548974756 -0.000000000049 -1938.50548974757 -0.000000000010 -1938.50548975 14 1.931719900906e+03 -8.213425861122e+03 2.524226536504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 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-0.000009682 -0.000055851 -0.000012305 -0.000074197 0.000008885 0.000054163 0.000064854 -0.000063698 -0.000053706 -0.000028349 -0.000048940 -0.000139931 0.000099361 -0.000039936 0.000002169 0.000000160 -0.000025155 0.000069132 -0.000033472 -0.000017276 -0.000016168 0.000025196 0.000022073 -0.000048418 0.000004400 -0.000019280 -0.000020144 -0.000093353 0.000119345 -0.000035387 0.000175533 0.000059969 0.000111939 -0.000037728 -0.000045253 -0.000074587 0.000065496 -0.000002311 -0.000050585 -0.000027495 0.000001272 0.000019278 -0.000038813 -0.000003443 0.000014004 0.000002367 -0.000004703 -0.000018937 -0.000001653 0.000132158 0.000220445 -0.000138312 0.000015363 -0.000012739 -0.000011280 -0.000019803 -0.000016590 0.000006140 0.000019051 0.000010975 -0.000008258 0.000025787 0.000003256 -0.000007370 -0.000008178 0.000001643 -0.000005278 -0.000005447 0.000017800 -0.000002497 0.000002811 0.000000696 0.000020968 -0.000000764 -0.000006598 0.000016786 0.000006114 0.000011001 0.000029360 0.000002136 -0.000007327 -0.000002436 0.000008018 -0.000008807 -0.000005371 -0.000005291 0.000001700 -0.000002769 0.000012967 -0.000000600 0.000019450 302.32829999999984 AuxInfo=1/0/N:18,17,16,15,14,13,19,5,6,2;8,9,10,11,12,7,4,1,3/E:;(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1;5.3,8.1,9.1/rA:32S1S1S1OOO1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s4s9;s1s3s7;s2;s13;s13;s14;s15;s16s17;s5s6s14;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000072600 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H13NO3S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.32829999999984 0 1 AuxInfo=1/0/N:18,17,16,15,14,13,19,5,6,2;8,9,10,11,12,7,4,1,3/E:;(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1;5.3,8.1,9.1/rA:32S1S1S1OOO1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s4s9;s1s3s7;s2;s13;s13;s14;s15;s16s17;s5s6s14;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11267.inp" -scrdir="/scratch/" chk=000072600-Freq.chk nprocshared=4 mem=3GB #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 000072600 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 32 32 32 16 16 16 14 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 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 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 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 2 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 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| 0.000225 0.000078 0.089252 0.030565 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.017731e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1818.9739483621 240 544 240 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.32829999999984 AuxInfo=1/0/N:18,17,16,15,14,13,19,5,6,2;8,9,10,11,12,7,4,1,3/E:;(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1;5.3,8.1,9.1/rA:32S1S1S1OOO1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s4s9;s1s3s7;s2;s13;s13;s14;s15;s16s17;s5s6s14;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418127 0.000000 2.882870 5.142065 0.000000 5.445731 5.546192 5.382902 0.000000 6.764133 4.472249 9.232672 7.747831 0.000000 5.054952 2.637319 7.729037 6.785408 2.317944 0.000000 2.856531 3.967025 2.753367 2.892831 7.642190 6.140450 0.000000 3.339456 3.498774 4.152195 2.484564 6.768415 5.209639 1.486747 0.000000 4.237362 5.416659 3.161422 2.491977 8.801414 7.459263 1.490574 2.467165 0.000000 4.457878 4.157264 5.140355 1.472662 6.418385 5.325152 2.476658 1.540976 2.892169 0.000000 5.147865 5.828739 4.394791 1.470943 8.492069 7.496225 2.472328 2.879258 1.542087 2.412108 0.000000 1.845104 3.687402 1.720169 4.190213 7.757218 6.185750 1.357253 2.541619 2.483020 3.631932 3.588212 0.000000 3.331320 1.842523 5.597252 5.619512 3.733785 2.908795 4.529393 4.234462 5.781860 4.326117 5.817590 4.298588 0.000000 4.728590 2.833250 7.005917 6.292702 2.410078 2.427657 5.722656 5.192426 6.898544 4.985017 6.707731 5.661067 1.434676 0.000000 3.317006 2.863237 4.977203 5.589767 4.860324 4.322102 4.379098 4.512554 5.453338 4.542639 5.457080 3.989943 1.417181 2.451012 0.000000 5.763097 4.163919 7.731891 6.856216 2.765752 3.691215 6.577439 6.173559 7.590426 5.717774 7.192749 6.531745 2.475419 1.422565 2.824054 0.000000 4.673081 4.173122 5.962971 6.217136 5.029874 5.121941 5.449469 5.609081 6.309471 5.332715 6.047972 5.153524 2.456100 2.820835 1.409786 2.431928 0.000000 5.751086 4.701812 7.292749 6.827056 4.169585 4.880462 6.469248 6.360075 7.338067 5.878124 6.901310 6.328562 2.859748 2.457200 2.458928 1.404098 1.416718 0.000000 5.380768 3.074138 7.904642 6.820204 1.398223 1.265216 6.381067 5.567589 7.619031 5.420238 7.469935 6.423651 2.510445 1.471267 3.797470 2.511440 4.292080 3.801705 0.000000 4.041533 4.261941 4.633000 2.745972 7.508187 5.820172 2.105238 1.107664 2.710635 2.178136 3.269555 3.178166 5.229044 6.133293 5.594418 7.173689 6.712957 7.434694 6.334841 0.000000 2.803716 2.485583 4.398467 3.435025 5.971085 4.233388 2.137979 1.099854 3.424047 2.182224 3.874097 2.686691 3.500049 4.455215 4.041207 5.591572 5.259984 5.937706 4.704982 1.796735 0.000000 4.396058 5.947506 2.582852 3.449231 9.479619 8.169963 2.121644 3.411356 1.102403 3.879236 2.196785 2.558539 6.216450 7.420495 5.670587 8.031453 6.456456 7.613005 8.272650 3.711061 4.243142 0.000000 4.820708 5.963930 3.752885 2.775288 9.414919 7.931167 2.119138 2.735589 1.106906 3.307488 2.186927 3.132888 6.568138 7.658364 6.392529 8.447760 7.321251 8.304550 8.227931 2.508750 3.737914 1.796134 0.000000 4.281859 3.840480 5.115347 2.128983 5.800222 4.973107 2.772227 2.184712 3.317799 1.110842 2.700799 3.653118 3.564942 4.179516 3.639431 4.756903 4.288136 4.811509 4.834801 3.098432 2.504761 4.113792 4.005192 0.000000 5.164838 4.414732 6.144183 2.063872 6.095021 5.056397 3.433993 2.185029 3.868806 1.101469 3.337431 4.564134 4.662844 5.065147 5.140588 5.838180 5.896668 6.219960 5.225735 2.495018 2.553676 4.906959 4.087849 1.806429 0.000000 6.164922 6.926529 5.064601 2.062262 9.479791 8.547187 3.431704 3.858378 2.184912 3.338034 1.101949 4.507333 6.894822 7.745585 6.481057 8.156325 6.972581 7.806542 8.506711 4.049916 4.901364 2.580169 2.497769 3.686853 4.115366 0.000000 5.018634 5.662553 4.329490 2.125441 8.108850 7.323500 2.763920 3.301554 2.183290 2.695645 1.111098 3.603778 5.329462 6.194879 4.766486 6.511120 5.178875 6.059325 7.127986 3.969899 4.110830 2.505470 3.102376 2.506587 3.683289 1.807022 0.000000 2.594949 3.002066 3.945882 5.451544 5.844205 5.001312 3.783279 4.242029 4.842833 4.527516 5.080660 3.155794 2.174831 3.445006 1.094514 3.918319 2.173780 3.447361 4.680929 5.295476 3.875374 4.909553 5.797387 3.754490 5.294094 6.089505 4.425846 0.000000 6.778595 4.996878 8.807618 7.572873 2.364533 3.963272 7.534850 7.008211 8.523092 6.446025 8.033046 7.563515 3.452892 2.163890 3.917313 1.093633 3.434850 2.181469 2.698586 7.959135 6.414296 9.017033 9.346645 5.522660 6.418577 8.963542 7.372843 5.011581 0.000000 5.080032 5.027653 5.870566 6.526388 6.098657 6.196562 5.721320 6.119874 6.405069 5.841592 6.131623 5.349538 3.440033 3.916409 2.164429 3.427600 1.095661 2.182905 5.387626 7.224200 5.910691 6.380590 7.474374 4.800909 6.528384 6.964025 5.160435 2.486845 4.348499 0.000000 6.766299 5.796161 8.112519 7.528140 4.803871 5.835805 7.369638 7.306354 8.120753 6.703329 7.562870 7.252132 3.954096 3.450163 3.450088 2.173417 2.185937 1.094362 4.683080 8.383285 6.955676 8.343933 9.117860 5.609583 7.036192 8.388061 6.647450 4.349885 2.524373 2.521788 0.000000 7.260178 4.877040 9.826548 8.218395 0.994444 2.374819 8.143072 7.153667 9.328093 6.865569 9.063434 8.297257 4.462533 3.257664 5.692623 3.755726 5.974054 5.159780 1.960981 7.782965 6.314216 10.064938 9.853888 6.375831 6.420477 10.046094 8.775709 6.622704 3.329545 7.053366 5.794379 0.000000 C12H13NO3S3 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 0 302.32829999999984 AuxInfo=1/0/N:18,17,16,15,14,13,19,5,6,2;8,9,10,11,12,7,4,1,3/E:;(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1;5.3,8.1,9.1/rA:32S1S1S1OOO1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s4s9;s1s3s7;s2;s13;s13;s14;s15;s16s17;s5s6s14;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4171143 0.1713588 0.1601319 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= 11628 NPrTT= 57051 LenC2= 9965 LenP2D= 30359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.53D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 230 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1938.19418591847 -1937.75968830843 0.434497610045 -1938.15113923880 -0.391450930373 -1938.37228909608 -0.221149857279 -1938.40610609252 -0.033816996443 -1938.48822427441 -0.082118181891 -1938.50195282653 -0.013728552114 -1938.50484239523 -0.002889568698 -1938.50517927163 -0.000336876406 -1938.50523708668 -0.000057815046 -1938.50524277345 -0.000005686770 -1938.50535240595 -0.000109632505 -1938.50535366109 -0.000001255135 -1938.50535190120 0.000001759891 -1938.50535410009 -0.000002198897 -1938.50535432441 -0.000000224320 -1938.50535432982 -0.000000005409 -1938.50535433100 -0.000000001181 -1938.50535433116 -0.000000000152 -1938.50535433111 0.000000000041 -1938.50535433 20 1.931720751783e+03 -8.213427498724e+03 2.524227444248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.31D-14 1.01D-09 XBig12= 1.75D+03 2.64D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.31D-14 1.01D-09 XBig12= 1.04D+03 7.19D+00. 96 vectors produced by pass 2 Test12= 1.31D-14 1.01D-09 XBig12= 6.83D+00 2.53D-01. 96 vectors produced by pass 3 Test12= 1.31D-14 1.01D-09 XBig12= 8.42D-03 1.36D-02. 82 vectors produced by pass 4 Test12= 1.31D-14 1.01D-09 XBig12= 2.37D-06 1.31D-04. 16 vectors produced by pass 5 Test12= 1.31D-14 1.01D-09 XBig12= 1.53D-10 1.08D-06. 3 vectors produced by pass 6 Test12= 1.31D-14 1.01D-09 XBig12= 1.39D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 485 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.231 47.598 167.920 -15.645 -9.759 188.932 847.262 221.362 359.877 -163.973 -64.347 461.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3215.300S Wed Jun 7 17:03:32 2017 -88.11835 -88.11713 -88.06475 -18.82638 -18.78633 -18.78211 -14.07734 -10.05268 -10.01611 -9.96790 -9.96557 -9.96316 -9.95766 -9.95602 -9.94830 -9.93299 -9.93214 -9.92639 -9.92567 -7.71649 -7.71558 -7.66604 -5.74016 -5.73947 -5.73571 -5.73353 -5.72620 -5.72520 -5.68954 -5.68104 -5.67861 -1.03276 -0.95909 -0.95091 -0.91011 -0.80969 -0.75333 -0.73388 -0.72833 -0.71832 -0.67433 -0.65862 -0.63951 -0.61489 -0.60736 -0.57617 -0.57008 -0.53801 -0.51487 -0.49300 -0.45980 -0.44979 -0.44724 -0.44471 -0.43996 -0.43108 -0.42609 -0.41590 -0.41494 -0.40507 -0.39806 -0.38507 -0.37599 -0.35712 -0.35099 -0.34975 -0.34780 -0.33996 -0.33473 -0.32632 -0.31650 -0.29735 -0.29217 -0.28288 -0.27349 -0.25299 -0.24993 -0.23981 -0.22571 -0.21074 -0.20805 -0.19893 -0.12291 -0.10405 -0.07162 -0.05755 -0.01308 -0.00566 0.00837 0.02897 0.02978 0.04761 0.06733 0.08647 0.08971 0.09519 0.09909 0.10597 0.11762 0.12043 0.12427 0.13028 0.13452 0.14281 0.15033 0.15365 0.16233 0.16383 0.17268 0.17795 0.18617 0.19760 0.20036 0.21675 0.23173 0.23503 0.24593 0.24668 0.25673 0.26373 0.27160 0.27523 0.28469 0.29561 0.31899 0.32001 0.32225 0.33254 0.33848 0.34054 0.34588 0.35263 0.35438 0.36183 0.36969 0.37576 0.38576 0.38947 0.39125 0.40206 0.40654 0.41875 0.42397 0.43041 0.43500 0.44355 0.45787 0.46599 0.47364 0.49653 0.50310 0.50796 0.51724 0.53330 0.56839 0.57438 0.58219 0.59230 0.59504 0.61109 0.61815 0.61981 0.64808 0.65114 0.66609 0.66990 0.67798 0.68800 0.69798 0.72608 0.73383 0.76915 0.77884 0.79481 0.81424 0.82839 0.84210 0.84570 0.87498 0.88646 0.90366 0.92219 0.93025 0.95317 0.96084 0.97157 0.98561 1.00599 1.02066 1.02616 1.04819 1.05589 1.07046 1.10584 1.12215 1.13416 1.14256 1.15118 1.18484 1.19550 1.25478 1.27002 1.31705 1.35609 1.46694 1.47640 1.57818 1.67473 1.70486 5.10312 5.11399 5.11815 5.14226 5.15238 5.16352 5.16702 5.21443 5.27234 7.29367 7.44757 7.48797 22.24023 22.37617 22.44426 22.46843 22.52263 22.55154 22.56680 22.57468 22.62657 22.65017 22.66620 22.75909 31.44410 41.44665 41.49927 41.52462 191.50636 191.70346 191.73186 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 S S S O O O N 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 0.128828 0.071668 0.075656 -0.239816 -0.433019 -0.245825 0.062486 -0.374852 -0.354573 -0.293463 -0.294249 -0.566330 -0.342928 0.312346 -0.169114 -0.316520 -0.235697 -0.225808 0.135885 0.243531 0.261603 0.251250 0.243290 0.212617 0.233705 0.232078 0.204655 0.273820 0.279022 0.239456 0.239511 0.390787 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 S S S O O O N C C C C C C C C C C C C 0.128828 0.071668 0.075656 -0.239816 -0.042232 -0.245825 0.062486 0.130281 0.139967 0.152860 0.142484 -0.566330 -0.342928 0.312346 0.104705 -0.037497 0.003759 0.013703 0.135885 0.00000 5.75315403e-01 1.51141588e+00 8.63559444e-01 3.37231281e+02 4.75984462e+01 1.67920238e+02 -1.56450548e+01 -9.75944208e+00 1.88931588e+02 -25.5015 -7.5689 -5.1705 0.0018 0.0018 0.0022 3.4296 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