Gaussian 09 GINC-KIMIK2080 CBGUSER 000282182 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1097 0 1 AuxInfo=1/0/N:11,10,5,6,7,9,8,3,4,2,1/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s2s4;s2s7;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22401.inp" -scrdir="/scratch/" chk=000282182.chk nprocshared=4 mem=3GB #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 000282182 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 3 4 10 8 9 11 5 7 12 6 8 13 6 14 15 16 17 9 18 19 20 21 22 23 24 25 26 27 28 29 1.5041 1.5005 1.4925 1.5004 1.4959 1.4979 1.5544 1.54 1.1145 1.5583 1.5481 1.1191 1.539 1.1 1.1014 1.1008 1.1011 1.538 1.1139 1.1045 1.1188 1.1131 1.1089 1.1142 1.1019 1.1018 1.0992 1.0991 1.1016 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 4 8 8 9 1 1 1 5 5 7 1 1 1 6 6 8 3 3 3 6 6 14 4 4 4 5 5 16 3 3 3 9 9 18 2 2 2 4 4 20 2 2 2 7 7 22 1 1 1 24 24 25 2 2 2 27 27 28 1 1 1 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 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 4 10 10 9 11 11 5 7 12 7 12 12 6 8 13 8 13 13 6 14 15 14 15 15 5 16 17 16 17 17 9 18 19 18 19 19 4 20 21 20 21 21 7 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 104.6114 112.0898 112.0327 115.8686 108.6824 109.8547 106.2626 107.7955 110.6094 112.8547 110.7185 108.5542 107.2849 110.5141 110.2532 113.7277 109.1354 105.9271 104.9717 111.8451 110.5543 112.0909 111.147 106.3293 105.9178 110.59 111.4943 111.1958 111.3945 106.3329 115.0036 108.047 109.237 108.2971 109.1007 106.844 119.09 103.7151 112.1839 106.8788 107.0917 107.1492 110.2459 113.3074 108.0696 111.1169 107.7398 106.0808 108.6774 108.7803 115.1539 106.7559 108.5379 108.6175 115.1588 109.0889 108.7453 108.4729 108.5082 106.5261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 4 4 4 10 10 10 3 3 3 10 10 10 3 3 3 4 4 4 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 1 1 1 7 7 7 12 12 12 1 1 1 5 5 5 12 12 12 1 1 1 8 8 8 13 13 13 1 1 1 6 6 6 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 3 3 3 3 3 3 4 4 4 4 4 4 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 7 12 5 7 12 6 8 13 6 8 13 24 25 26 24 25 26 4 20 21 4 20 21 7 22 23 7 22 23 27 28 29 27 28 29 6 14 15 6 14 15 6 14 15 9 18 19 9 18 19 9 18 19 5 16 17 5 16 17 5 16 17 2 20 21 2 20 21 2 20 21 4 16 17 4 16 17 4 16 17 2 22 23 2 22 23 2 22 23 33.9225 -87.3123 154.1492 -87.691 151.0742 32.5357 -28.6519 95.8468 -147.3862 92.9992 -142.5021 -25.7351 -63.0228 -178.8961 58.9492 179.723 63.8497 -58.305 -34.7672 -153.3087 91.3954 -158.9903 82.4682 -32.8277 80.1284 -45.1128 -162.3589 -156.2579 78.5008 -38.7453 66.3117 -55.8951 -171.6997 -61.4072 176.3861 60.5814 -26.017 -147.7939 93.9235 91.9156 -29.8613 -148.1438 -146.1729 92.0502 -26.2323 69.8865 -51.1975 -167.0772 -47.1435 -168.2275 75.8928 -170.2664 68.6496 -47.2301 12.4414 -108.1405 133.7733 -110.0843 129.3339 11.2476 131.8947 11.3129 -106.7734 -43.7925 73.1017 -172.3369 76.9377 -166.168 -51.6067 -163.2079 -46.3136 68.2477 8.1555 128.343 -113.2406 129.7719 -110.0407 8.3757 -111.3899 8.7975 127.2139 -76.5224 49.9564 165.7612 44.425 170.9039 -73.2914 160.3685 -73.1526 42.6521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5145 LenP2D= 18184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.50D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00320 0.00389 0.00399 0.00469 0.00635 0.00943 0.01360 0.01682 0.02225 0.02865 0.03094 0.03840 0.04158 0.04386 0.04652 0.04733 0.04895 0.05183 0.05295 0.05397 0.05563 0.05767 0.05950 0.06336 0.06674 0.06719 0.06888 0.07081 0.07109 0.07357 0.07446 0.07797 0.08455 0.08881 0.09359 0.09502 0.09919 0.10053 0.12148 0.13014 0.15722 0.15824 0.15932 0.16000 0.16000 0.16066 0.16113 0.16554 0.17147 0.18956 0.19658 0.24534 0.25634 0.26370 0.26952 0.27239 0.27722 0.29245 0.29895 0.30627 0.31242 0.31815 0.32064 0.32144 0.32183 0.32347 0.32474 0.32738 0.32985 0.33274 0.33362 0.33475 0.33482 0.33491 0.33527 0.33601 0.33641 0.33717 0.33818 0.33983 0.35243 RFO step: Lambda=-4.52071130D-07. 1 2 0.00071315 0.00000043 0.00000288 0.00000285 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 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.83274 2.82625 2.80182 2.79513 2.79110 2.78015 2.96112 2.92024 2.09084 2.99097 2.93134 2.09139 2.94332 2.08771 2.08881 2.08715 2.08682 2.92455 2.08904 2.09873 2.09640 2.12563 2.11642 2.09209 2.08759 2.08729 2.11481 2.12020 2.09113 2.08816 1.82898 1.97454 1.97408 2.06620 1.93739 1.99617 1.83374 1.94449 1.89278 1.96605 1.94628 1.88000 1.85829 1.97588 1.89222 1.99055 1.90689 1.83790 1.81564 1.95530 1.92041 1.96436 1.93187 1.87676 1.83584 1.93437 1.93453 1.94283 1.94991 1.86776 2.03695 1.89005 1.88167 1.87618 1.88669 1.88787 2.04765 1.86204 1.94316 1.88907 1.85445 1.85882 1.97369 1.97736 1.86375 1.92833 1.86812 1.84310 1.90565 1.90801 2.00346 1.87694 1.88303 1.88269 1.98868 1.91187 1.92137 1.87217 1.88519 1.88105 0.68327 -1.45068 2.76633 -1.47492 2.67431 0.60813 -0.54806 1.65280 -2.59791 1.61043 -2.47189 -0.43941 -1.06530 -3.11427 1.05114 -3.14148 1.09274 -1.02504 -0.63974 -2.76041 1.50145 -2.99990 1.16262 -0.85871 1.36569 -0.84573 -2.86736 -2.58234 1.48943 -0.53221 1.17243 -0.92455 -2.99002 -1.22107 2.96513 0.89967 -0.54425 -2.67071 1.52569 1.57566 -0.55080 -2.63758 -2.59119 1.56553 -0.52125 1.09338 -1.02520 -3.06402 -0.96230 -3.08088 1.16348 -3.11597 1.04864 -0.99018 0.20165 -1.90001 2.31190 -1.99032 2.19121 0.11993 2.24174 0.14008 -1.93120 -0.75448 1.35209 -2.94051 1.37399 -2.80263 -0.81204 -2.81877 -0.71220 1.27839 0.20457 2.30064 -1.89555 2.32501 -1.86211 0.22488 -1.85750 0.23857 2.32556 -1.18531 1.05184 3.05031 0.94055 -3.10548 -1.10701 2.97472 -1.07131 0.92715 0.00005 -0.00008 0.00005 -0.00025 0.00010 -0.00003 -0.00011 -0.00002 0.00001 -0.00004 -0.00001 0.00004 -0.00006 0.00004 0.00004 0.00002 0.00005 0.00001 -0.00001 -0.00004 -0.00004 0.00000 -0.00005 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00011 0.00010 -0.00003 -0.00002 0.00002 0.00006 -0.00005 0.00001 -0.00004 0.00001 0.00001 0.00003 0.00002 -0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00004 0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00005 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00004 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00008 0.00006 0.00015 0.00004 0.00012 0.00010 -0.00007 0.00012 0.00001 -0.00004 0.00018 0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00003 0.00006 -0.00002 0.00005 0.00008 -0.00004 -0.00007 0.00002 0.00000 0.00000 -0.00008 -0.00010 0.00001 0.00000 -0.00001 0.00009 0.00005 -0.00009 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-0.00020 0.00018 0.00047 -0.00011 0.00027 0.00056 0.00009 0.00047 0.00076 -0.00065 -0.00139 -0.00141 -0.00074 -0.00149 -0.00151 -0.00057 -0.00131 -0.00133 0.00042 -0.00003 -0.00015 0.00040 -0.00004 -0.00016 0.00054 0.00009 -0.00003 -0.00049 -0.00066 -0.00085 -0.00130 -0.00147 -0.00166 -0.00077 -0.00094 -0.00113 2.83291 2.82598 2.80196 2.79434 2.79132 2.78004 2.96075 2.92027 2.09084 2.99080 2.93140 2.09148 2.94305 2.08783 2.08894 2.08721 2.08695 2.92463 2.08905 2.09861 2.09633 2.12562 2.11619 2.09204 2.08756 2.08729 2.11473 2.12005 2.09118 2.08814 1.82905 1.97467 1.97387 2.06646 1.93722 1.99683 1.83349 1.94449 1.89286 1.96656 1.94560 1.88031 1.85812 1.97576 1.89244 1.99085 1.90714 1.83746 1.81566 1.95521 1.92017 1.96452 1.93216 1.87662 1.83592 1.93406 1.93477 1.94261 1.95032 1.86757 2.03640 1.88976 1.88203 1.87611 1.88694 1.88825 2.04760 1.86185 1.94361 1.88849 1.85469 1.85893 1.97372 1.97747 1.86384 1.92792 1.86849 1.84294 1.90555 1.90803 2.00331 1.87683 1.88317 1.88290 1.98899 1.91181 1.92118 1.87224 1.88532 1.88076 0.68359 -1.45082 2.76575 -1.47447 2.67430 0.60769 -0.54812 1.65291 -2.59828 1.61045 -2.47171 -0.43970 -1.06600 -3.11478 1.05044 3.14098 1.09219 -1.02577 -0.63898 -2.75871 1.50289 -3.00027 1.16320 -0.85839 1.36580 -0.84517 -2.86672 -2.58143 1.49079 -0.53077 1.17429 -0.92295 -2.98791 -1.22011 2.96584 0.90088 -0.54463 -2.67124 1.52556 1.57542 -0.55120 -2.63758 -2.59117 1.56540 -0.52099 1.09374 -1.02414 -3.06344 -0.96197 -3.07985 1.16404 -3.11532 1.04999 -0.98931 0.20146 -1.89982 2.31237 -1.99043 2.19148 0.12049 2.24184 0.14056 -1.93043 -0.75513 1.35069 -2.94192 1.37325 -2.80411 -0.81354 -2.81934 -0.71352 1.27706 0.20498 2.30061 -1.89570 2.32541 -1.86214 0.22472 -1.85697 0.23866 2.32553 -1.18580 1.05118 3.04946 0.93926 -3.10695 -1.10867 2.97395 -1.07226 0.92602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000033 0.003201 0.000713 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.960782e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 3 4 10 8 9 11 5 7 12 6 8 13 6 14 15 16 17 9 18 19 20 21 22 23 24 25 26 27 28 29 1.499 1.4956 1.4827 1.4791 1.477 1.4712 1.567 1.5453 1.1064 1.5828 1.5512 1.1067 1.5575 1.1048 1.1054 1.1045 1.1043 1.5476 1.1055 1.1106 1.1094 1.1248 1.12 1.1071 1.1047 1.1045 1.1191 1.122 1.1066 1.105 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 4 8 8 9 1 1 1 5 5 7 1 1 1 6 6 8 3 3 3 6 6 14 4 4 4 5 5 16 3 3 3 9 9 18 2 2 2 4 4 20 2 2 2 7 7 22 1 1 1 24 24 25 2 2 2 27 27 28 1 1 1 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 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 4 10 10 9 11 11 5 7 12 7 12 12 6 8 13 8 13 13 6 14 15 14 15 15 5 16 17 16 17 17 9 18 19 18 19 19 4 20 21 20 21 21 7 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 104.7927 113.1329 113.1065 118.3846 111.0044 114.3721 105.0654 111.4109 108.4483 112.6466 111.5138 107.716 106.4721 113.2098 108.416 114.0503 109.2569 105.3038 104.0284 112.0303 110.0313 112.5498 110.6877 107.5305 105.1856 110.8312 110.8406 111.3159 111.7219 107.015 116.7088 108.292 107.8117 107.4969 108.0992 108.1672 117.322 106.6869 111.3347 108.2358 106.2523 106.5023 113.0841 113.2946 106.7849 110.4854 107.0353 105.6017 109.1855 109.321 114.79 107.541 107.8899 107.8704 113.9428 109.5418 110.0866 107.2675 108.0134 107.7762 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 4 4 4 10 10 10 3 3 3 10 10 10 3 3 3 4 4 4 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 1 1 1 7 7 7 12 12 12 1 1 1 5 5 5 12 12 12 1 1 1 8 8 8 13 13 13 1 1 1 6 6 6 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 3 3 3 3 3 3 4 4 4 4 4 4 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 5 7 12 5 7 12 6 8 13 6 8 13 24 25 26 24 25 26 4 20 21 4 20 21 7 22 23 7 22 23 27 28 29 27 28 29 6 14 15 6 14 15 6 14 15 9 18 19 9 18 19 9 18 19 5 16 17 5 16 17 5 16 17 2 20 21 2 20 21 2 20 21 4 16 17 4 16 17 4 16 17 2 22 23 2 22 23 2 22 39.1487 -83.1177 158.4988 -84.507 153.2267 34.8432 -31.4015 94.6984 -148.849 92.2711 -141.629 -25.1764 -61.0374 -178.4343 60.2258 180.0062 62.6094 -58.7305 -36.6546 -158.1596 86.027 -171.8818 66.6132 -49.2002 78.2484 -48.4569 -164.2879 -147.9569 85.3378 -30.4931 67.1751 -52.9731 -171.3153 -69.9622 169.8897 51.5474 -31.1831 -153.0206 87.4158 90.2789 -31.5586 -151.1222 -148.4643 89.6982 -29.8654 62.6463 -58.7394 -175.5552 -55.1357 -176.5214 66.6628 -178.5317 60.0826 -56.7333 11.554 -108.8623 132.4621 -114.0369 125.5468 6.8713 128.4425 8.0262 -110.6493 -43.2283 77.469 -168.4786 78.7241 -160.5786 -46.5262 -161.5036 -40.8063 73.2461 11.7209 131.817 -108.6073 133.2131 -106.6908 12.8849 -106.427 13.6691 133.2448 -67.9134 60.2662 174.7698 53.8897 -177.9308 -63.4271 170.4389 -61.3816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:11,10,5,6,7,9,8,3,4,2,1/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s2s4;s2s7;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.982109 0.000000 1.504136 3.214103 0.000000 1.500467 2.628008 2.377497 0.000000 2.447045 3.776762 1.554390 2.472245 0.000000 2.463525 3.368287 2.453685 1.558251 1.538977 0.000000 2.459688 2.489084 1.540046 3.097865 2.578250 3.296740 0.000000 2.505236 1.500370 3.243297 1.548136 3.523722 2.601214 3.230169 0.000000 3.105264 1.495881 2.596079 3.015521 3.014004 3.141808 1.538035 2.539143 0.000000 1.492477 4.431813 2.485626 2.481744 3.197856 3.272684 3.747542 3.738232 4.577273 0.000000 4.448662 1.497858 4.656526 3.859532 5.026093 4.450852 3.771526 2.436069 2.450149 5.868913 0.000000 2.164415 4.210304 1.114505 3.331347 2.209978 3.372966 2.169373 4.290897 3.526792 2.570704 5.660363 0.000000 2.160208 3.501359 3.306971 1.119148 3.302620 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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 1 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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|29 H 1S|2S 1.15955 0.83067 0.84204 0.79338 0.99738 0.88405 1.08930 0.16728 0.04407 0.26744 1.15953 0.83073 0.84202 0.76355 0.88082 0.88194 1.20996 0.04030 0.04400 0.40164 1.17443 0.81402 0.73508 0.57360 0.90831 0.79798 0.86486 0.07790 0.03172 0.11246 1.17442 0.81400 0.73122 0.60032 0.87203 0.89724 0.80499 0.03874 0.11555 0.05579 1.17429 0.81420 0.72563 0.61312 0.91745 0.88310 0.86649 0.26709 0.15031 0.10527 1.17430 0.81418 0.72611 0.61344 0.91735 0.85992 0.88803 0.23547 0.12419 0.15784 1.17431 0.81410 0.72745 0.62783 0.85713 0.89727 0.90620 0.03944 0.19103 0.18727 1.17438 0.81412 0.73338 0.63193 0.86029 0.83394 0.92059 0.05375 0.15399 0.20674 1.17435 0.81417 0.73192 0.63621 0.90897 0.80999 0.90557 0.13335 0.08669 0.19058 1.17429 0.81426 0.73590 0.68900 0.82498 0.92688 0.92748 0.13187 0.23174 0.20733 1.17430 0.81428 0.73646 0.68370 0.80413 0.94515 0.92900 0.10453 0.23851 0.21868 0.51688 0.25977 0.51380 0.28058 0.51678 0.26195 0.51839 0.24726 0.51871 0.24150 0.51750 0.25890 0.50501 0.26422 0.51574 0.30181 0.51203 0.26817 0.51500 0.31373 0.51900 0.27868 0.51422 0.28413 0.51503 0.25683 0.51506 0.25560 0.51871 0.28337 0.51705 0.28898 0.51547 0.25633 0.51531 0.25701 0.7731 0.0674 1.7589 1.9225 -64.9509 -66.1211 -72.2675 -0.7343 -2.2711 -0.8864 2.8289 1.6587 -4.4877 -0.7343 -2.2711 -0.8864 -0.6553 -3.4757 -2.1640 0.5458 -0.3548 -3.2696 4.8638 0.6992 -4.1243 -0.6006 -1302.5279 -569.1147 -432.3559 5.1572 29.5383 0.6311 4.0292 16.9030 -5.3574 -310.7005 -292.4969 -166.4932 -2.7604 10.5185 0.5944 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 0 136.1097 AuxInfo=1/0/N:11,10,5,6,7,9,8,3,4,2,1/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s2s4;s2s7;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.988921 0.000000 1.499024 3.209478 0.000000 1.495585 2.588483 2.372483 0.000000 2.433821 3.832854 1.566956 2.494505 0.000000 2.466636 3.367426 2.462621 1.582755 1.557540 0.000000 2.515229 2.523689 1.545324 3.104872 2.590004 3.284441 0.000000 2.543930 1.479120 3.266486 1.551200 3.588925 2.629161 3.276062 0.000000 3.139989 1.476987 2.633041 3.014190 3.131559 3.181730 1.547605 2.538974 0.000000 1.482659 4.425440 2.488307 2.485052 3.153980 3.272508 3.798777 3.764335 4.606533 0.000000 4.420716 1.471192 4.659766 3.863056 5.187470 4.579438 3.781263 2.431498 2.477754 5.815755 0.000000 2.126250 4.178152 1.106422 3.315731 2.225110 3.393827 2.157027 4.291038 3.546717 2.554307 5.610717 0.000000 2.123060 3.447974 3.282035 1.106715 3.294457 2.210281 4.168754 2.130085 4.083870 2.502222 4.557958 4.074587 0.000000 3.377534 4.116873 2.230371 3.353861 1.104771 2.228497 2.689122 4.151579 3.084141 4.219310 5.331907 2.792042 4.238271 0.000000 2.913990 4.858210 2.205384 3.142919 1.105352 2.205482 3.487241 4.464837 4.215288 3.108511 6.242663 2.410965 3.681886 1.782690 0.000000 3.136538 4.366604 3.305432 2.228967 2.212794 1.104474 4.329798 3.401835 4.281840 3.511868 5.513258 4.069953 2.345067 2.894813 2.362317 0.000000 3.298355 3.203553 3.140515 2.228953 2.217777 1.104295 3.508979 2.639976 2.949052 4.301817 4.165346 4.154262 2.897543 2.400915 3.021514 1.775707 0.000000 2.735005 2.704858 2.163895 3.591494 3.528655 4.143445 1.105475 3.596996 2.155435 3.912769 3.840087 2.465225 4.557153 3.755025 4.318570 5.162474 4.441966 0.000000 3.453107 3.449460 2.161346 4.042411 2.861813 3.875221 1.110599 4.277172 2.167124 4.587868 4.549640 2.437688 5.114082 2.575235 3.652223 4.872585 4.004100 1.794742 0.000000 2.925755 2.088258 3.971253 2.171156 4.496503 3.541259 4.020027 1.109366 3.410303 3.912403 2.694906 4.878543 2.311944 5.165369 5.273305 4.162977 3.676330 4.078234 5.091202 0.000000 3.463158 2.159550 4.046945 2.155951 3.975695 2.722638 4.054384 1.124835 3.050945 4.589153 2.634215 5.124745 2.509680 4.404801 4.842292 3.321543 2.373666 4.537100 4.931962 1.790213 0.000000 3.553648 2.178097 2.916890 3.103009 2.811796 2.741046 2.205122 2.802925 1.119959 4.946641 3.002592 3.891219 4.143601 2.527045 3.906322 3.778941 2.213206 3.095924 2.524565 3.848264 2.947242 0.000000 4.137052 2.086032 3.538817 4.096095 4.096884 4.251258 2.150489 3.423667 1.107087 5.593740 2.499925 4.302175 5.145520 3.860262 5.165448 5.345639 3.901217 2.468308 2.410104 4.171202 3.856425 1.773946 0.000000 2.120182 4.980347 2.742853 3.430598 3.689512 4.157239 3.947570 4.576307 5.029225 1.104706 6.375835 2.370378 3.573369 4.656576 3.558201 4.472490 5.165385 3.857643 4.616017 4.686784 5.499509 5.495765 5.905556 0.000000 2.121785 4.700779 3.434886 2.754790 4.069254 3.837419 4.588612 3.841057 5.190852 1.104545 5.960718 3.604837 2.375510 5.151634 4.069854 3.959079 4.810284 4.585638 5.488260 3.692989 4.635320 5.579428 6.171857 1.782106 0.000000 2.200483 5.085619 2.827938 2.814119 2.947292 3.102544 4.322209 4.302392 5.109831 1.119112 6.493962 2.847280 2.712321 4.023278 2.556918 3.033337 4.204168 4.656015 4.963076 4.596443 4.934831 5.224766 6.149219 1.797870 1.797518 0.000000 5.042155 2.182414 5.191629 4.217897 5.407481 4.641394 4.376304 2.809800 2.889193 6.436325 1.121962 6.217073 4.870774 5.427492 6.473260 5.495320 3.988316 4.656722 5.026709 3.236894 2.544611 3.006279 2.896054 7.102421 6.601516 6.974464 0.000000 4.717385 2.116137 5.255623 4.138875 5.870646 5.119078 4.545342 2.623737 3.415630 5.979470 1.106581 6.175523 4.610952 6.167792 6.865517 5.954519 4.814398 4.446891 5.425124 2.416589 2.842354 3.987019 3.526128 6.558045 5.922224 6.733437 1.794542 0.000000 5.006480 2.121811 5.041901 4.698752 5.715070 5.355585 3.884291 3.389018 2.683848 6.428457 1.105004 5.883237 5.484596 5.735498 6.789650 6.361353 4.945455 3.779702 4.491660 3.638441 3.697908 3.355815 2.246224 6.841426 6.652222 7.164532 1.801834 1.786668 0.000000 1.7474422 0.8953468 0.8106140 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5143 LenP2D= 18150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.46D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -462.339506501276 -462.402734025300 -0.063227524023 -462.560502571542 -0.157768546242 -462.562912218722 -0.002409647180 -462.566635268274 -0.003723049552 -462.566720611823 -0.000085343549 -462.566732275474 -0.000011663651 -462.566778877705 -0.000046602231 -462.566779313165 -0.000000435460 -462.566779303504 0.000000009661 -462.566779385970 -0.000000082466 -462.566779387634 -0.000000001664 -462.566779387728 -0.000000000095 -462.566779387716 0.000000000012 -462.566779387728 -0.000000000011 -462.566779388 15 4.602507797812e+02 -2.471733065289e+03 8.504547334249e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 402653184 MDV= 344986331 LenX= 344986331 LenY= 344964574 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.04167031e-01 2.65248897e-02 6.91988075e-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 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017012203 -0.004196086 0.002994271 -0.008339159 0.004596829 0.019406927 -0.002959971 0.003142885 -0.006925252 -0.007326653 -0.003272873 -0.005353837 0.005816364 0.005843949 0.001274152 0.001594074 -0.002683102 0.008199313 0.000760199 0.006569327 -0.005203778 -0.002382442 -0.010210063 -0.015945860 -0.003449521 -0.000199647 -0.011490130 -0.010198147 -0.000048967 -0.008864023 0.005898083 -0.000195408 -0.019253227 -0.003930678 -0.005541479 -0.000239058 -0.003143148 0.007029259 -0.003625485 -0.001519671 0.003082464 0.000688823 0.002787690 -0.000839485 -0.000411424 0.002226464 -0.001093323 0.001314321 -0.002348168 -0.000966553 0.000875544 -0.000049807 0.000060456 0.006010551 0.001265572 0.003630672 0.002894920 0.000992341 0.000743565 0.006362418 -0.001941861 0.000518226 0.003959064 -0.000657231 0.000875457 0.004256781 0.002039154 -0.005200875 -0.000570782 0.001235606 0.001575457 -0.000798616 0.000301342 -0.002236409 0.000372244 0.007247897 0.000370486 0.008041969 0.000390833 -0.000320258 0.011623337 -0.000145551 -0.003406106 0.000415175 -0.001175815 0.002371603 -0.000008339 0.019406927 0.005738062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -462.572692139760 -462.572755011742 -0.000062871982 -462.572754778333 0.000000233409 -462.572755389203 -0.000000610870 -462.572755411740 -0.000000022537 -462.572755415141 -0.000000003401 -462.572755415255 -0.000000000114 -462.572755415271 -0.000000000017 -462.572755415254 0.000000000018 -462.572755415 9 4.601178769719e+02 -2.466505854637e+03 8.479017031390e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 402653184 MDV= 344986331 LenX= 344986331 LenY= 344964574 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -13.973016 -13.971071 -9.916771 -9.912820 -9.907916 -9.905619 -9.902739 -9.900800 -9.885211 -9.884130 -9.876896 -0.841466 -0.814169 -0.699852 -0.688577 -0.645655 -0.616417 -0.592489 -0.573990 -0.520321 -0.485490 -0.477860 -0.444576 -0.415137 -0.412515 -0.390367 -0.385804 -0.368134 -0.358964 -0.355768 -0.349386 -0.341848 -0.332751 -0.316256 -0.307167 -0.304264 -0.287651 -0.279921 -0.274672 -0.268762 -0.256969 -0.152413 -0.139074 0.064196 0.086135 0.092347 0.099815 0.109606 0.112114 0.113809 0.123155 0.133598 0.138213 0.146577 0.150803 0.157543 0.163838 0.168353 0.177058 0.181284 0.184828 0.188551 0.195743 0.200883 0.202194 0.220886 0.233694 0.236962 0.246550 0.254594 0.257820 0.271284 0.278249 0.288810 0.299076 0.303193 0.315352 0.323865 0.333274 0.347095 0.362291 0.365684 0.374788 0.386682 0.391695 0.410122 0.418664 0.429445 0.441272 0.452075 0.463993 0.478671 0.493022 0.504592 0.519485 0.525350 0.566263 0.587035 0.609089 0.654455 0.681002 0.752629 0.773274 0.810881 0.844557 0.864434 0.878953 0.918678 0.945113 0.952105 0.981638 0.998500 1.009270 1.020777 1.038923 1.055153 1.080540 1.086283 1.091743 1.115262 1.125818 1.146310 1.147950 1.180433 1.187770 1.206576 1.238906 1.246174 1.267823 1.315608 1.374120 1.449827 1.536672 1.549387 1.631508 22.470325 22.559353 22.577899 22.596119 22.614029 22.640509 22.678262 22.698138 22.708648 31.548226 31.575165 22.048928 22.049358 15.958682 15.958958 15.958853 15.958210 15.957472 15.957707 15.957798 15.957680 15.956730 1.616566 1.776391 1.435996 1.459940 1.439130 1.445698 1.487624 1.459572 1.376395 1.357911 1.447311 1.017126 1.119468 1.018096 1.174549 1.062233 1.121505 1.193086 1.183729 1.073343 1.052495 1.104240 1.179262 1.258872 1.303246 1.370619 1.416895 1.314101 1.329469 1.296794 1.741842 1.705058 1.188026 1.082600 1.026952 1.132886 1.290416 1.346410 1.233687 1.302747 1.121980 1.368413 1.209455 1.345914 1.176960 1.215588 1.254032 1.318589 1.373627 1.153866 1.298873 1.338972 1.333548 1.200041 1.345122 1.314823 1.462359 1.321272 1.090504 1.467610 1.545592 1.277140 1.387418 1.399348 1.481933 1.649529 1.412797 1.608293 1.891527 2.098256 2.129292 1.710527 1.836569 2.010610 2.452959 2.654912 2.199433 2.200680 2.713026 2.129771 2.263517 2.027543 1.791523 2.011627 2.004616 1.813281 1.734797 1.727408 1.848164 2.122132 2.247027 2.356695 2.435519 2.362720 2.593762 2.971083 3.032607 3.005351 2.967415 2.970389 2.857356 2.921821 2.767943 2.820196 2.735732 2.822717 2.716934 2.648647 2.666899 2.650330 2.643132 2.642229 2.727324 2.720250 2.659180 2.842841 2.937978 2.632623 2.810372 2.941576 3.147662 3.311387 3.892103 3.829574 57.411596 57.401617 57.403322 57.395750 57.406922 57.399121 57.387489 57.379656 57.384095 80.073552 80.071068 4.601178769719D+02 PT836.900S 2018-04-25T05:08:48.000+02:00 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.075174 -0.054489 -0.090357 -0.104287 -0.516951 -0.510839 -0.422024 -0.383096 -0.391802 -0.663727 -0.648739 0.223345 0.205623 0.221278 0.234348 0.239790 0.223593 0.230766 0.182454 0.219800 0.171271 0.202321 0.201649 0.228141 0.229338 0.197919 0.193961 0.228206 0.227681 0.00000 -9.90562 -9.90274 -9.90080 -9.88521 -9.88413 -9.87690 -0.84147 -0.81417 -0.69985 -0.68858 -0.64565 -0.61642 -0.59249 -0.57399 -0.52032 -0.48549 -0.47786 -0.44458 -0.41514 -0.41251 -0.39037 -0.38580 -0.36813 -0.35896 -0.35577 -0.34939 -0.34185 -0.33275 -0.31626 -0.30717 -0.30426 -0.28765 -0.27992 -0.27467 -0.26876 -0.25697 -0.15241 -0.13907 0.06420 0.08614 0.09235 0.09981 0.10961 0.11211 0.11381 0.12315 0.13360 0.13821 0.14658 0.15080 0.15754 0.16384 0.16835 0.17706 0.18128 0.18483 0.18855 0.19574 0.20088 0.20219 0.22089 0.23369 0.23696 0.24655 0.25459 0.25782 0.27128 0.27825 0.28881 0.29908 0.30319 0.31535 0.32387 0.33327 0.34710 0.36229 0.36568 0.37479 0.38668 0.39169 0.41012 0.41866 0.42944 0.44127 0.45207 0.46399 0.47867 0.49302 0.50459 0.51949 0.52535 0.56626 0.58703 0.60909 0.65445 0.68100 0.75263 0.77327 0.81088 0.84456 0.86443 0.87895 0.91868 0.94511 0.95210 0.98164 0.99850 1.00927 1.02078 1.03892 1.05515 1.08054 1.08628 1.09174 1.11526 1.12582 1.14631 1.14795 1.18043 1.18777 1.20658 1.23891 1.24617 1.26782 1.31561 1.37412 1.44983 1.53667 1.54939 1.63151 22.47033 22.55935 22.57790 22.59612 22.61403 22.64051 22.67826 22.69814 22.70865 31.54823 31.57516 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 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 -13.97302 -13.97107 -9.91677 -9.91282 -9.90792 -9.90562 -9.90274 -9.90080 -9.88521 -9.88413 -9.87690 -0.84147 -0.81417 -0.69985 -0.68858 -0.64565 -0.61642 -0.59249 -0.57399 -0.52032 -0.48549 -0.47786 -0.44458 -0.41514 -0.41251 -0.39037 -0.38580 -0.36813 -0.35896 -0.35577 -0.34939 -0.34185 -0.33275 -0.31626 -0.30717 -0.30426 -0.28765 -0.27992 -0.27467 -0.26876 -0.25697 -0.15241 -0.13907 0.06420 0.08614 0.09235 0.09981 0.10961 0.11211 0.11381 0.12315 0.13360 0.13821 0.14658 0.15080 0.15754 0.16384 0.16835 0.17706 0.18128 0.18483 0.18855 0.19574 0.20088 0.20219 0.22089 0.23369 0.23696 0.24655 0.25459 0.25782 0.27128 0.27825 0.28881 0.29908 0.30319 0.31535 0.32387 0.33327 0.34710 0.36229 0.36568 0.37479 0.38668 0.39169 0.41012 0.41866 0.42944 0.44127 0.45207 0.46399 0.47867 0.49302 0.50459 0.51949 0.52535 0.56626 0.58703 0.60909 0.65445 0.68100 0.75263 0.77327 0.81088 0.84456 0.86443 0.87895 0.91868 0.94511 0.95210 0.98164 0.99850 1.00927 1.02078 1.03892 1.05515 1.08054 1.08628 1.09174 1.11526 1.12582 1.14631 1.14795 1.18043 1.18777 1.20658 1.23891 1.24617 1.26782 1.31561 1.37412 1.44983 1.53667 1.54939 1.63151 22.47033 22.55935 22.57790 22.59612 22.61403 22.64051 22.67826 22.69814 22.70865 31.54823 31.57516 0.59309 0.00038 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.08481 0.05229 0.03361 0.03351 0.00282 0.00920 0.02780 0.03127 -0.00199 0.00904 0.04515 0.01505 -0.01295 0.01767 0.00338 -0.00510 0.00232 0.00466 0.00358 -0.00360 -0.00252 0.01119 0.01109 -0.00180 0.00744 -0.00286 -0.00547 0.00251 0.00035 0.00191 0.03486 -0.01103 -0.03638 0.00343 -0.00382 0.01051 0.01715 0.03101 0.01922 0.02803 0.01541 0.02422 -0.01794 0.03203 0.00421 0.00724 0.00879 -0.01503 -0.00018 0.00208 0.00405 -0.00479 -0.00285 0.00181 0.00528 -0.00609 0.01115 -0.00950 0.01631 0.00438 -0.01115 0.01187 -0.00166 -0.00339 -0.01089 -0.00583 0.01255 0.00149 0.02568 0.02232 0.01989 -0.00408 0.00414 -0.01992 -0.00095 0.02618 -0.01083 -0.01749 -0.00052 0.00655 0.01561 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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|29 H 1S|2S 1.15947 0.83076 0.83613 0.77689 1.00703 0.88946 1.09315 0.16998 0.03904 0.26178 1.15931 0.83102 0.82578 0.71289 0.90112 0.89286 1.24012 0.03909 0.04029 0.41054 1.17444 0.81402 0.73513 0.57696 0.90315 0.79624 0.86947 0.06758 0.02339 0.11672 1.17442 0.81399 0.73099 0.60352 0.87267 0.90105 0.79872 0.04034 0.11300 0.05478 1.17432 0.81422 0.72479 0.62325 0.91119 0.88011 0.86036 0.23958 0.16129 0.10931 1.17434 0.81419 0.72549 0.62544 0.91085 0.85352 0.88178 0.22502 0.13750 0.16293 1.17432 0.81411 0.72766 0.63101 0.85763 0.88706 0.91044 0.04844 0.16434 0.18564 1.17437 0.81414 0.73317 0.62901 0.86004 0.84158 0.91645 0.05781 0.14772 0.19443 1.17435 0.81421 0.73189 0.63084 0.91133 0.80618 0.90660 0.12986 0.07814 0.20022 1.17430 0.81427 0.73487 0.69121 0.82492 0.92502 0.92184 0.13350 0.23065 0.20562 1.17430 0.81432 0.73528 0.68407 0.80163 0.94282 0.92986 0.09344 0.22938 0.22259 0.52026 0.25936 0.51922 0.27851 0.51450 0.27326 0.51658 0.25676 0.51683 0.24736 0.51628 0.26247 0.51028 0.27161 0.51231 0.31781 0.51631 0.26993 0.51075 0.32550 0.51454 0.29524 0.51683 0.28379 0.51393 0.26040 0.51396 0.25741 0.51146 0.29939 0.50937 0.30713 0.51348 0.26438 0.51408 0.26506 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.063683 -0.053018 -0.077096 -0.103488 -0.498427 -0.511065 -0.400648 -0.368712 -0.383609 -0.656206 -0.627692 0.220378 0.202267 0.212241 0.226651 0.235810 0.221245 0.218114 0.169881 0.213756 0.163743 0.190226 0.199386 0.225669 0.228632 0.189149 0.183501 0.222132 0.220863 0.00000 2.37616332e-01 3.46878287e-02 5.13906943e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6040 0.0882 1.3062 1.4418 -65.0777 -66.0225 -72.1910 -0.8229 -1.6346 -0.7739 2.6860 1.7412 -4.4272 -0.8229 -1.6346 -0.7739 -0.8657 -3.9145 -5.5836 0.2050 -0.5275 -7.0422 4.1542 0.9543 -5.0616 -0.8281 -1335.4699 -577.2807 -430.1368 -3.0988 25.6366 -4.0530 4.6121 8.0950 -8.2665 -317.7843 -294.5381 -167.5907 -3.5855 8.5828 -1.5674 0 -462.5727554 2.979E-9 6.013E-5 1.997007,1.2945377,-3.2915447,-0.6118391,-1.2152664,-0.5753399 C01 [X(C9H18N2)] 0.2376163 0.0346878 0.5139069 @ -0.000060026 -0.000023935 0.000082471 0.000056281 -0.000174383 0.000034490 -0.000126671 0.000072360 0.000097260 0.000097854 0.000049309 -0.000009466 0.000026335 -0.000155420 -0.000076012 -0.000043823 0.000131903 -0.000143885 0.000018298 0.000163116 -0.000032715 -0.000216636 0.000118036 -0.000048950 0.000068551 0.000032891 0.000022289 0.000070322 -0.000052198 0.000001895 0.000046606 -0.000064171 0.000084585 0.000044005 0.000004350 0.000046134 -0.000036310 -0.000054660 -0.000005324 -0.000011419 0.000039130 0.000004748 0.000038105 0.000025147 -0.000019674 0.000028349 -0.000016695 -0.000012343 -0.000022427 -0.000020765 0.000050268 0.000005161 -0.000053100 0.000015083 -0.000007367 -0.000045614 0.000020412 0.000040329 0.000056789 -0.000012003 0.000001492 -0.000017975 -0.000001916 0.000022170 0.000005045 -0.000054971 -0.000009019 -0.000011812 0.000034613 -0.000015333 -0.000007306 0.000000893 0.000002459 0.000009996 -0.000014903 -0.000020146 0.000018865 -0.000006591 -0.000004879 -0.000004357 -0.000030408 -0.000006717 -0.000002566 -0.000008209 0.000014456 -0.000021980 -0.000017775 136.1097 AuxInfo=1/0/N:11,10,5,6,7,9,8,3,4,2,1/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s2s4;s2s7;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000282182 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:11,10,5,6,7,9,8,3,4,2,1/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s2s4;s2s7;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22882.inp" -scrdir="/scratch/" chk=000282182-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 000282182 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000452 0.000098 0.033240 0.010449 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.376402e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 695.9135055116 146 336 146 43 43 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 29 29 29 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 0 136.1097 AuxInfo=1/0/N:11,10,5,6,7,9,8,3,4,2,1/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s2s4;s2s7;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.988920 0.000000 1.499024 3.209478 0.000000 1.495585 2.588482 2.372483 0.000000 2.433821 3.832854 1.566957 2.494505 0.000000 2.466636 3.367426 2.462622 1.582756 1.557541 0.000000 2.515229 2.523689 1.545324 3.104871 2.590003 3.284441 0.000000 2.543930 1.479120 3.266486 1.551200 3.588926 2.629161 3.276062 0.000000 3.139988 1.476987 2.633041 3.014189 3.131559 3.181729 1.547605 2.538974 0.000000 1.482659 4.425440 2.488307 2.485052 3.153980 3.272509 3.798777 3.764336 4.606533 0.000000 4.420716 1.471192 4.659766 3.863055 5.187470 4.579438 3.781263 2.431497 2.477754 5.815755 0.000000 2.126250 4.178151 1.106422 3.315731 2.225110 3.393827 2.157027 4.291039 3.546717 2.554308 5.610717 0.000000 2.123060 3.447974 3.282035 1.106715 3.294457 2.210281 4.168754 2.130085 4.083870 2.502222 4.557958 4.074586 0.000000 3.377534 4.116874 2.230371 3.353861 1.104770 2.228497 2.689122 4.151580 3.084142 4.219310 5.331907 2.792042 4.238270 0.000000 2.913990 4.858210 2.205384 3.142920 1.105353 2.205483 3.487241 4.464838 4.215288 3.108511 6.242663 2.410964 3.681886 1.782690 0.000000 3.136537 4.366604 3.305432 2.228967 2.212794 1.104474 4.329797 3.401835 4.281840 3.511868 5.513258 4.069952 2.345066 2.894812 2.362317 0.000000 3.298355 3.203553 3.140516 2.228953 2.217778 1.104295 3.508979 2.639976 2.949052 4.301817 4.165346 4.154262 2.897543 2.400915 3.021515 1.775707 0.000000 2.735005 2.704857 2.163895 3.591493 3.528655 4.143445 1.105475 3.596997 2.155435 3.912769 3.840087 2.465226 4.557153 3.755026 4.318571 5.162474 4.441967 0.000000 3.453107 3.449460 2.161346 4.042410 2.861812 3.875221 1.110599 4.277173 2.167124 4.587868 4.549640 2.437688 5.114082 2.575235 3.652223 4.872584 4.004100 1.794743 0.000000 2.925755 2.088258 3.971254 2.171156 4.496503 3.541260 4.020027 1.109366 3.410303 3.912403 2.694906 4.878543 2.311944 5.165369 5.273306 4.162977 3.676330 4.078235 5.091202 0.000000 3.463158 2.159551 4.046945 2.155951 3.975695 2.722638 4.054384 1.124835 3.050945 4.589153 2.634214 5.124745 2.509680 4.404801 4.842293 3.321543 2.373666 4.537101 4.931962 1.790213 0.000000 3.553647 2.178097 2.916890 3.103008 2.811796 2.741046 2.205121 2.802925 1.119959 4.946641 3.002592 3.891219 4.143600 2.527045 3.906322 3.778941 2.213207 3.095923 2.524565 3.848264 2.947242 0.000000 4.137052 2.086031 3.538816 4.096094 4.096883 4.251258 2.150489 3.423666 1.107087 5.593740 2.499925 4.302175 5.145519 3.860263 5.165448 5.345639 3.901217 2.468307 2.410104 4.171202 3.856425 1.773946 0.000000 2.120182 4.980347 2.742853 3.430599 3.689513 4.157240 3.947570 4.576308 5.029225 1.104707 6.375835 2.370378 3.573370 4.656576 3.558200 4.472490 5.165386 3.857644 4.616017 4.686785 5.499510 5.495766 5.905556 0.000000 2.121785 4.700779 3.434887 2.754790 4.069255 3.837420 4.588612 3.841057 5.190852 1.104545 5.960717 3.604837 2.375511 5.151634 4.069855 3.959078 4.810285 4.585638 5.488260 3.692989 4.635320 5.579428 6.171856 1.782107 0.000000 2.200483 5.085619 2.827939 2.814119 2.947293 3.102545 4.322210 4.302393 5.109831 1.119112 6.493962 2.847280 2.712321 4.023278 2.556918 3.033336 4.204169 4.656016 4.963076 4.596443 4.934832 5.224767 6.149219 1.797871 1.797519 0.000000 5.042155 2.182414 5.191628 4.217896 5.407481 4.641393 4.376304 2.809799 2.889193 6.436325 1.121962 6.217072 4.870774 5.427492 6.473261 5.495320 3.988316 4.656722 5.026708 3.236894 2.544611 3.006278 2.896053 7.102421 6.601516 6.974464 0.000000 4.717384 2.116137 5.255623 4.138874 5.870646 5.119078 4.545343 2.623736 3.415629 5.979470 1.106580 6.175524 4.610952 6.167792 6.865517 5.954519 4.814398 4.446891 5.425124 2.416589 2.842354 3.987018 3.526127 6.558045 5.922224 6.733437 1.794542 0.000000 5.006480 2.121811 5.041901 4.698752 5.715069 5.355585 3.884291 3.389018 2.683848 6.428457 1.105005 5.883237 5.484596 5.735498 6.789650 6.361353 4.945454 3.779701 4.491659 3.638442 3.697908 3.355814 2.246223 6.841426 6.652222 7.164532 1.801834 1.786668 0.000000 C9H18N2 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 0 136.1097 AuxInfo=1/0/N:11,10,5,6,7,9,8,3,4,2,1/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s2s4;s2s7;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7474420 0.8953469 0.8106140 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= 5253 NPrTT= 25936 LenC2= 5143 LenP2D= 18150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.46D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -462.350353110511 -462.409662739975 -0.059309629464 -462.565772940121 -0.156110200146 -462.569026896159 -0.003253956037 -462.572686302300 -0.003659406142 -462.572757914402 -0.000071612102 -462.572769171295 -0.000011256893 -462.572677773225 0.000091398070 -462.572678094154 -0.000000320929 -462.572678173577 -0.000000079423 -462.572678255981 -0.000000082403 -462.572678257063 -0.000000001082 -462.572678257231 -0.000000000169 -462.572678257241 -0.000000000010 -462.572678257239 0.000000000002 -462.572678257 15 4.601182049646e+02 -2.466506196686e+03 8.479018079528e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 402653184 MDV= 344986083 LenX= 344986083 LenY= 344964326 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179138. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 9.34D+01 1.91D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 8.37D+00 3.48D-01. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 1.42D-02 1.53D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 3.02D-06 1.52D-04. 36 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 1.59D-10 1.20D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 5.10D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 387 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.406 0.354 104.872 -0.894 -0.830 95.180 167.177 0.409 171.231 -1.855 -0.537 160.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1186.500S 2018-04-25T05:13:50.000+02:00 -13.97301 -13.97107 -9.91677 -9.91281 -9.90792 -9.90562 -9.90274 -9.90080 -9.88521 -9.88412 -9.87689 -0.84146 -0.81417 -0.69985 -0.68858 -0.64565 -0.61642 -0.59249 -0.57399 -0.52032 -0.48549 -0.47786 -0.44457 -0.41513 -0.41251 -0.39036 -0.38580 -0.36813 -0.35896 -0.35577 -0.34939 -0.34185 -0.33275 -0.31626 -0.30716 -0.30426 -0.28765 -0.27992 -0.27467 -0.26876 -0.25697 -0.15241 -0.13907 0.06420 0.08615 0.09235 0.09982 0.10961 0.11212 0.11381 0.12315 0.13361 0.13822 0.14658 0.15081 0.15755 0.16383 0.16835 0.17706 0.18128 0.18483 0.18856 0.19574 0.20089 0.20219 0.22089 0.23369 0.23697 0.24655 0.25460 0.25782 0.27128 0.27825 0.28881 0.29908 0.30321 0.31535 0.32387 0.33328 0.34710 0.36230 0.36569 0.37479 0.38668 0.39169 0.41013 0.41866 0.42945 0.44128 0.45207 0.46400 0.47868 0.49305 0.50462 0.51948 0.52537 0.56629 0.58706 0.60907 0.65444 0.68100 0.75264 0.77327 0.81091 0.84456 0.86445 0.87896 0.91868 0.94511 0.95211 0.98164 0.99850 1.00928 1.02078 1.03893 1.05517 1.08055 1.08628 1.09174 1.11526 1.12582 1.14631 1.14795 1.18044 1.18777 1.20658 1.23890 1.24617 1.26783 1.31561 1.37413 1.44983 1.53668 1.54940 1.63151 22.47033 22.55936 22.57790 22.59612 22.61403 22.64051 22.67827 22.69814 22.70865 31.54823 31.57517 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.063847 -0.052975 -0.076646 -0.103423 -0.498246 -0.511152 -0.400752 -0.368751 -0.383673 -0.656210 -0.627702 0.220306 0.202254 0.212193 0.226539 0.235806 0.221249 0.218105 0.169872 0.213771 0.163756 0.190238 0.199397 0.225654 0.228645 0.189128 0.183482 0.222124 0.220859 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.063847 -0.052975 0.143660 0.098831 -0.059513 -0.054096 -0.012776 0.008776 0.005961 -0.012783 -0.001238 0.00000 2.15583342e-01 6.08602425e-02 5.21208232e-01 1.16405970e+02 3.53996551e-01 1.04871581e+02 -8.93674490e-01 -8.30024254e-01 9.51800774e+01 -20.2673 -11.9271 -0.0007 -0.0005 -0.0003 13.4311 69.5725 142.8309 160.0524 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 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