Gaussian 09 GINC-KIMIK2068 CBGUSER 000216965 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 279.2116609999999 0 1 AuxInfo=1/0/N:11,12,16,17,10,15,9,13,14,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(12,13)/CRV:8.3,9.3,10.2,11.2,15.4,16.1/rA:34SS1P4OOON2N2CCCCC3C3CCCHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;;s9;s9;s9;s4s7s10;s4s8;s1s14;s5;s6;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25080.inp" -scrdir="/scratch/" chk=000216965.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 000216965 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 32 32 31 16 16 16 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 1 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 4 4 5 6 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 14 15 15 16 16 16 17 17 17 3 15 3 5 6 13 14 16 17 8 13 14 10 11 12 18 13 19 20 21 22 23 24 25 26 15 27 28 29 30 31 32 33 34 2.0945 1.8348 1.8995 1.6555 1.6526 1.414 1.4125 1.4506 1.4496 1.3601 1.3402 1.3392 1.5533 1.5291 1.5298 1.1208 1.4729 1.1127 1.1152 1.098 1.096 1.0957 1.0961 1.0984 1.095 1.4629 1.1194 1.1133 1.1012 1.0994 1.0961 1.0978 1.1007 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 5 13 3 3 8 7 10 10 10 11 11 12 9 9 9 13 13 19 9 9 9 21 21 22 9 9 9 24 24 25 4 4 7 4 4 8 1 1 1 14 14 27 5 5 5 29 29 30 6 6 6 32 32 33 1 3 3 3 3 3 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 2 5 6 5 6 6 14 16 17 13 14 11 12 18 12 18 18 13 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 10 10 8 15 15 14 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 102.7822 118.1716 103.4214 95.1318 118.4328 119.4944 97.9105 103.6618 117.2092 116.3097 108.8594 108.6779 111.038 110.8464 106.4901 111.4111 108.4086 108.4574 112.8744 109.4128 109.3115 109.8117 108.9793 106.2317 112.051 111.8959 111.3371 106.7117 107.0013 107.55 111.2844 111.8286 111.8917 106.9724 107.471 107.1185 109.2982 117.2665 133.4352 109.5013 117.0874 133.3989 105.258 113.4541 107.6679 111.1606 112.6281 106.743 101.6302 111.1419 111.6384 109.154 110.5303 112.2328 111.5769 101.8653 110.9588 109.8368 112.0455 110.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 3 3 3 1 2 6 1 2 5 14 14 13 13 3 3 3 3 3 3 13 8 8 7 7 11 11 11 12 12 12 18 18 18 10 10 10 12 12 12 18 18 18 10 10 10 11 11 11 18 18 18 9 9 19 19 20 20 4 4 4 8 8 8 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 3 3 3 15 15 15 5 5 5 6 6 6 13 13 14 14 16 16 16 17 17 17 8 13 13 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 2 5 6 14 27 28 16 16 16 17 17 17 7 10 8 15 29 30 31 32 33 34 14 4 10 4 15 13 19 20 13 19 20 13 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 4 7 4 7 4 7 1 27 28 1 27 28 -154.3017 -21.2172 78.1923 108.8734 -12.8772 -130.7664 -98.5158 34.4178 164.2457 175.5512 49.0108 -80.1036 -0.3802 179.7463 0.369 -178.5193 -178.8594 65.1162 -61.0295 -60.7935 -177.9206 64.9178 -0.0196 0.26 -179.8949 -0.229 178.4087 -59.3824 178.0218 62.0753 65.0191 -57.5767 -173.5232 -177.2038 60.2004 -55.7461 65.8983 -53.9148 -174.3056 -58.1826 -177.9957 61.6134 -177.452 62.735 -57.6559 -178.6489 -59.0767 61.1007 -54.4598 65.1124 -174.7102 64.7805 -175.6473 -55.4699 -84.8392 95.3253 37.5334 -142.3021 153.5154 -26.3202 88.3964 -148.3753 -28.6382 -90.1613 33.067 152.8041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 204 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 34 34 34 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= 11026 NPrTT= 53055 LenC2= 9347 LenP2D= 28068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.87D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00257 0.00316 0.00386 0.00432 0.01003 0.01043 0.01166 0.01590 0.01744 0.02237 0.02628 0.02639 0.03356 0.04136 0.04715 0.04801 0.04948 0.05213 0.05443 0.05461 0.05515 0.05576 0.05582 0.06870 0.07309 0.09814 0.10096 0.10111 0.10727 0.10765 0.11558 0.12058 0.12648 0.13085 0.14082 0.15373 0.15790 0.15959 0.15984 0.15992 0.15997 0.16000 0.16005 0.16015 0.16064 0.16107 0.16324 0.16580 0.17266 0.17420 0.17838 0.19313 0.21012 0.22327 0.23599 0.23870 0.24543 0.24940 0.25180 0.25684 0.26653 0.27683 0.28395 0.29515 0.29779 0.31580 0.32003 0.32169 0.32303 0.32722 0.33477 0.33600 0.33709 0.33895 0.33920 0.33984 0.34075 0.34085 0.34120 0.34154 0.34228 0.34952 0.35761 0.35967 0.36700 0.37476 0.38299 0.41140 0.41649 0.42158 0.44195 0.46818 0.51377 0.52805 0.57528 RFO step: Lambda=-4.34348333D-08. 1 2 3 0.00127283 0.00000100 0.00000000 0.00000074 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 4.33754 3.63486 3.89576 3.29514 3.27630 2.68985 2.67434 2.81438 2.80644 2.73107 2.52210 2.51920 2.96252 2.92054 2.92163 2.09716 2.81777 2.09025 2.08699 2.08906 2.08895 2.08844 2.08860 2.08832 2.08973 2.79668 2.08069 2.07761 2.08014 2.08470 2.08911 2.08858 2.07823 2.08620 1.72603 2.04632 1.84340 1.70368 2.03861 2.08115 1.69029 1.79689 2.09538 2.04748 1.86624 1.86534 1.94720 1.96025 1.83064 1.94708 1.88740 1.88500 1.99991 1.90405 1.90274 1.90166 1.86589 1.88639 1.94298 1.94728 1.92585 1.87723 1.88082 1.88720 1.92419 1.94476 1.94773 1.87976 1.88467 1.88016 1.94489 2.08429 2.25397 1.95140 2.08261 2.24839 1.93369 1.86461 1.84597 1.92004 1.96323 1.93266 1.82413 1.90686 1.92895 1.92740 1.92451 1.94811 1.92962 1.82086 1.92845 1.92568 1.92799 1.92882 -2.58172 -0.27588 1.45788 1.92367 -0.16761 -2.22743 -1.66223 0.64793 2.87716 3.06060 0.84109 -1.35795 -0.00649 3.12717 0.00491 -3.09783 -2.68555 1.53482 -0.61529 -0.98175 -3.05187 1.15809 -0.00239 0.00565 -3.12704 -0.00177 3.09634 -1.06797 3.07821 1.02182 1.13306 -1.00394 -3.06034 -3.10719 1.03899 -1.01741 1.14278 -0.95456 -3.05290 -1.06546 3.12038 1.02204 -3.13593 1.04991 -1.04843 3.04052 -1.15643 0.94617 -1.04157 1.04466 -3.13592 1.03033 3.11656 -1.06401 -1.39333 1.73875 0.74497 -2.40614 2.77964 -0.37147 1.40606 -2.81934 -0.65598 -1.68922 0.36856 2.53192 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00005 0.00005 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00007 0.00003 0.00004 0.00002 0.00000 -0.00004 0.00004 0.00005 0.00007 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00007 -0.00002 0.00001 -0.00005 -0.00003 0.00002 -0.00003 -0.00009 -0.00006 -0.00003 -0.00001 0.00001 0.00005 -0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00005 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 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-0.00052 -0.00026 -0.00051 0.00080 0.00046 0.00073 -0.00013 -0.00015 -0.00001 0.00014 -0.00109 -0.00105 -0.00114 -0.00071 -0.00072 -0.00076 -0.00021 0.00021 0.00024 0.00013 -0.00004 -0.00160 -0.00149 -0.00153 -0.00159 -0.00147 -0.00152 -0.00154 -0.00142 -0.00147 -0.00088 -0.00089 -0.00088 -0.00092 -0.00093 -0.00092 -0.00090 -0.00091 -0.00090 -0.00089 -0.00089 -0.00091 -0.00090 -0.00091 -0.00092 -0.00095 -0.00096 -0.00097 0.00053 0.00050 0.00052 0.00049 0.00048 0.00045 -0.00021 -0.00026 -0.00021 -0.00003 -0.00007 -0.00003 4.33746 3.63490 3.89580 3.29518 3.27628 2.68974 2.67443 2.81451 2.80663 2.73115 2.52215 2.51916 2.96245 2.92059 2.92163 2.09713 2.81779 2.09023 2.08698 2.08908 2.08899 2.08848 2.08862 2.08836 2.08976 2.79673 2.08062 2.07758 2.08013 2.08471 2.08912 2.08858 2.07822 2.08621 1.72600 2.04670 1.84330 1.70365 2.03839 2.08096 1.69044 1.79686 2.09540 2.04743 1.86617 1.86534 1.94715 1.96030 1.83066 1.94709 1.88736 1.88500 1.99988 1.90412 1.90276 1.90155 1.86595 1.88638 1.94298 1.94729 1.92588 1.87724 1.88080 1.88716 1.92414 1.94475 1.94777 1.87979 1.88470 1.88013 1.94497 2.08432 2.25387 1.95141 2.08254 2.24844 1.93366 1.86459 1.84599 1.92006 1.96324 1.93268 1.82404 1.90687 1.92882 1.92741 1.92457 1.94825 1.92948 1.82086 1.92839 1.92576 1.92806 1.92888 -2.58119 -0.27544 1.45847 1.92350 -0.16776 -2.22759 -1.66275 0.64767 2.87665 3.06140 0.84154 -1.35722 -0.00662 3.12702 0.00490 -3.09769 -2.68664 1.53377 -0.61643 -0.98246 -3.05259 1.15733 -0.00260 0.00586 -3.12680 -0.00163 3.09630 -1.06957 3.07672 1.02029 1.13147 -1.00542 -3.06185 -3.10873 1.03756 -1.01887 1.14190 -0.95545 -3.05378 -1.06638 3.11945 1.02112 -3.13683 1.04900 -1.04933 3.03963 -1.15732 0.94527 -1.04248 1.04375 -3.13684 1.02938 3.11561 -1.06499 -1.39279 1.73925 0.74549 -2.40565 2.78013 -0.37101 1.40585 -2.81960 -0.65619 -1.68925 0.36849 2.53190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.007415 0.001273 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.211763e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 4 4 5 6 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 14 15 15 16 16 16 17 17 17 3 15 3 5 6 13 14 16 17 8 13 14 10 11 12 18 13 19 20 21 22 23 24 25 26 15 27 28 29 30 31 32 33 34 2.2953 1.9235 2.0615 1.7437 1.7337 1.4234 1.4152 1.4893 1.4851 1.4452 1.3346 1.3331 1.5677 1.5455 1.5461 1.1098 1.4911 1.1061 1.1044 1.1055 1.1054 1.1052 1.1052 1.1051 1.1058 1.4799 1.1011 1.0994 1.1008 1.1032 1.1055 1.1052 1.0998 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 2 2 5 13 3 3 8 7 10 10 10 11 11 12 9 9 9 13 13 19 9 9 9 21 21 22 9 9 9 24 24 25 4 4 7 4 4 8 1 1 1 14 14 27 5 5 5 29 29 30 6 6 6 32 32 33 1 3 3 3 3 3 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 2 5 6 5 6 6 14 16 17 13 14 11 12 18 12 18 18 13 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 10 10 8 15 15 14 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 98.8945 117.2453 105.619 97.6139 116.8039 119.2414 96.8464 102.9544 120.0564 117.312 106.9275 106.8759 111.5664 112.3139 104.8877 111.5597 108.1402 108.0026 114.5862 109.0943 109.0187 108.9571 106.9076 108.0819 111.3244 111.5707 110.3429 107.5575 107.7628 108.1284 110.2478 111.4263 111.5967 107.7021 107.9839 107.7252 111.4337 119.4213 129.1431 111.8071 119.3247 128.8233 110.7925 106.8344 105.7665 110.01 112.4849 110.7332 104.5151 109.2551 110.521 110.4317 110.2664 111.6186 110.5593 104.3273 110.4918 110.3336 110.4658 110.5134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 3 3 3 1 2 6 1 2 5 14 14 13 13 3 3 3 3 3 3 13 8 8 7 7 11 11 11 12 12 12 18 18 18 10 10 10 12 12 12 18 18 18 10 10 10 11 11 11 18 18 18 9 9 19 19 20 20 4 4 4 8 8 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 3 3 3 15 15 15 5 5 5 6 6 6 13 13 14 14 16 16 16 17 17 17 8 13 13 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 2 5 6 14 27 28 16 16 16 17 17 17 7 10 8 15 29 30 31 32 33 34 14 4 10 4 15 13 19 20 13 19 20 13 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 4 7 4 7 4 7 1 27 28 1 27 -147.9215 -15.807 83.5306 110.218 -9.6036 -127.6221 -95.2389 37.1235 164.8494 175.3593 48.1908 -77.8046 -0.372 179.1737 0.2813 -177.4925 -153.8706 87.9389 -35.2533 -56.2503 -174.8593 66.3536 -0.137 0.3238 -179.166 -0.1013 177.4072 -61.1901 176.3685 58.546 64.9196 -57.5218 -175.3443 -178.0291 59.5295 -58.293 65.4765 -54.6923 -174.9183 -61.0464 178.7848 58.5587 -179.6757 60.1555 -60.0705 174.2089 -66.2588 54.2118 -59.6777 59.8545 -179.6749 59.0336 178.5659 -60.9636 -79.8318 99.6229 42.6839 -137.8614 159.2617 -21.2836 80.5615 -161.5363 -37.5849 -96.7852 21.117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.2116609999999 AuxInfo=1/0/N:11,12,16,17,10,15,9,13,14,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(12,13)/CRV:8.3,9.3,10.2,11.2,15.4,16.1/rA:34SS1P4OOON2N2CCCCC3C3CCCHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;;s9;s9;s9;s4s7s10;s4s8;s1s14;s5;s6;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.428093 0.000000 2.094549 1.899479 0.000000 3.360480 6.358892 5.041768 0.000000 2.955929 3.056655 1.655497 4.910474 0.000000 2.781644 3.070865 1.652624 5.753176 2.494975 0.000000 4.471447 6.508831 5.476614 2.246748 4.878174 6.567757 0.000000 3.507626 5.480787 4.272062 2.247598 3.556927 5.299788 1.360064 0.000000 5.785795 8.192854 7.465989 3.275268 7.545482 8.504692 3.498938 4.500104 0.000000 5.584685 8.218796 7.201736 2.465196 6.995649 8.122554 2.584539 3.653981 1.553328 0.000000 5.955674 7.767908 7.333500 3.966372 7.383800 8.598891 3.444286 4.476504 1.529127 2.540948 0.000000 5.052376 7.631704 6.921102 3.144233 7.303787 7.825953 4.155495 4.783714 1.529835 2.538609 2.527170 0.000000 4.415110 6.978887 5.867032 1.413990 5.546406 6.809090 1.340151 2.196391 2.522113 1.472930 3.010037 3.062252 0.000000 2.630458 5.344274 3.902421 1.412493 3.542090 4.665759 2.193167 1.339244 4.408658 3.613864 4.734070 4.306142 2.222153 0.000000 1.834768 4.790228 3.074737 2.452992 2.957095 3.423317 3.640886 2.574106 5.572804 4.890202 5.971064 5.143218 3.603179 1.462936 0.000000 3.802753 3.359724 2.653449 5.172506 1.450552 3.858937 4.499916 3.338151 7.388617 6.875452 6.969684 7.389102 5.443002 3.839626 3.793644 0.000000 4.196296 3.469681 2.637478 7.129696 3.163917 1.449642 7.762016 6.448091 9.889686 9.483825 9.901588 9.247766 8.128244 5.962765 4.759627 4.388686 0.000000 6.850569 9.290835 8.574921 4.225000 8.651365 9.579289 4.437493 5.524926 1.120808 2.158099 2.162611 2.163867 3.447233 5.438191 6.592784 8.484818 10.976461 0.000000 5.859288 8.787376 7.618458 2.613065 7.448755 8.346249 3.366909 4.243429 2.190867 1.112711 3.499041 2.761406 2.125706 3.925021 5.018255 7.509289 9.734306 2.481686 0.000000 6.486449 8.935921 7.948652 3.351416 7.566842 8.926053 2.796534 4.057229 2.191408 1.115210 2.800693 3.496529 2.116995 4.311514 5.679911 7.284759 10.239087 2.451164 1.782005 0.000000 5.115399 6.712840 6.338494 3.576649 6.397344 7.676303 2.910712 3.733478 2.191929 2.859627 1.098011 2.790164 2.756572 4.064930 5.255725 5.945411 8.936794 3.097970 3.869653 3.254133 0.000000 6.703926 8.386561 7.939511 4.500430 7.789876 9.244909 3.484700 4.685126 2.188501 2.761661 1.096034 3.491348 3.294483 5.183671 6.535527 7.222710 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2.556349 0.000000 4.586574 7.271741 6.097603 1.423409 5.775664 7.152790 1.334637 2.234533 2.574146 1.491101 3.102015 3.152976 0.000000 2.812658 5.659748 4.133562 1.415200 3.783337 5.006316 2.232585 1.333105 4.460362 3.645212 4.803507 4.421942 2.220820 0.000000 1.923485 5.037855 3.214589 2.498904 3.109228 3.714123 3.689550 2.537934 5.658969 4.972780 6.041981 5.296029 3.634923 1.479940 0.000000 4.089739 3.599500 2.803554 5.329349 1.489305 4.022249 4.674939 3.451547 7.582890 7.024922 7.163633 7.684202 5.589092 3.994765 3.864407 0.000000 4.505135 3.677464 2.752128 7.499904 3.263988 1.485104 8.129704 6.728635 10.298883 9.878296 10.266011 9.747347 8.481995 6.321391 5.077370 4.546480 0.000000 7.016646 9.579439 8.833537 4.255871 8.904078 9.976745 4.427287 5.589012 1.109769 2.140853 2.165202 2.163897 3.465882 5.468135 6.671722 8.652307 11.384295 0.000000 6.067008 9.132344 7.911448 2.688009 7.730390 8.784282 3.320185 4.285705 2.194462 1.106113 3.520670 2.804585 2.125669 3.974747 5.148188 7.678731 10.186102 2.451655 0.000000 6.628731 9.139366 8.128484 3.378128 7.735738 9.243943 2.682831 4.043486 2.192204 1.104387 2.796109 3.526469 2.097833 4.296341 5.715326 7.340328 10.557123 2.441203 1.789262 0.000000 5.266114 6.925301 6.550066 3.614834 6.632910 8.002714 3.037863 3.878474 2.202999 2.882538 1.105482 2.832443 2.841502 4.125487 5.298672 6.139833 9.270760 3.098809 3.889457 3.226527 0.000000 6.892939 8.602513 8.170421 4.578196 8.032668 9.599145 3.577955 4.827387 2.206056 2.800258 1.105424 3.525694 3.398583 5.262612 6.615470 7.395859 10.856719 2.523501 3.801383 2.568629 1.783628 0.000000 6.655001 8.331316 8.109423 4.905423 8.352340 9.527676 4.606770 5.588244 2.190305 3.533940 1.105157 2.797491 4.134860 5.700066 6.830070 7.894898 10.831244 2.504400 4.358332 3.785858 1.785751 1.789853 0.000000 5.871962 8.365373 7.838274 4.273267 8.389388 8.921193 5.199457 5.878075 2.189659 3.541264 2.805126 1.105238 4.178299 5.387947 6.182456 8.390192 10.350132 2.494572 3.790972 4.356954 3.185073 3.817130 2.591999 0.000000 4.185387 6.941570 6.183510 2.671664 6.668121 7.235735 3.899137 4.293128 2.204497 2.904692 2.824504 1.105091 2.912364 3.668216 4.403390 6.767046 8.674009 3.098335 3.242373 3.909405 2.651753 3.847628 3.158399 1.784810 0.000000 5.517727 8.617193 7.667728 3.306626 8.058272 8.514262 4.735754 5.348206 2.207209 2.812544 3.526251 1.105839 3.466702 4.638893 5.393556 8.230428 9.989076 2.527780 2.578179 3.806080 3.849825 4.385215 3.816293 1.788617 1.785558 0.000000 2.477660 4.827797 2.878566 3.393510 2.307768 3.242474 4.081924 2.719123 6.543259 5.757800 6.800248 6.309372 4.331968 2.125490 1.101052 3.190952 4.431924 7.565342 5.985565 6.373397 5.990898 7.270046 7.626377 7.197806 5.415299 6.451049 0.000000 2.461250 5.865925 3.979070 2.700760 3.993107 4.083009 4.335858 3.365579 5.925569 5.187964 6.553691 5.423576 4.016192 2.154874 1.099425 4.889115 5.452365 6.853979 5.128264 6.000851 5.938719 7.172148 7.328338 6.333562 4.618360 5.296721 1.810564 0.000000 5.029169 4.451864 3.641852 6.038024 2.061909 4.556310 5.211068 4.012843 8.370272 7.672351 7.968491 8.576199 6.229118 4.670096 4.544596 1.100760 4.833647 9.409310 8.298048 7.885840 6.984763 8.094945 8.756496 9.333046 7.702525 9.084540 3.704308 5.490589 0.000000 3.909799 4.170200 3.268473 4.466318 2.125711 4.594411 3.592782 2.449972 6.585822 5.984588 6.176143 6.807449 4.567796 3.201498 3.444744 1.103177 5.362076 7.635737 6.677091 6.255405 5.190336 6.361789 6.966854 7.552303 5.959999 7.371729 2.974005 4.509251 1.810110 0.000000 4.415891 2.983939 2.891578 5.970683 2.143479 4.294377 5.274926 4.189317 7.907469 7.543787 7.311899 7.970938 6.175906 4.728275 4.612598 1.105510 4.686416 8.983712 8.280977 7.864408 6.238498 7.564418 7.923819 8.558798 7.029091 8.619016 4.067783 5.663261 1.810211 1.826965 0.000000 4.874227 3.210452 2.965602 8.069068 3.768654 2.140068 8.633075 7.277907 10.652894 10.371149 10.500773 10.064089 9.002483 6.922606 5.755728 4.864045 1.105228 11.748675 10.750056 11.058009 9.472038 11.115424 10.977499 10.571785 8.968042 10.386179 5.200079 6.213797 5.227950 5.733411 4.748694 0.000000 5.051660 4.661201 3.646183 8.010804 4.161781 2.055071 8.840468 7.436965 10.920023 10.463735 11.009634 10.286100 9.094677 6.900118 5.545737 5.521344 1.099752 11.982919 10.671480 11.185597 10.054200 11.636891 11.581098 10.901457 9.229108 10.425446 4.939530 5.718754 5.756278 6.283661 5.746976 1.809891 0.000000 4.965157 4.012792 3.045956 7.632556 2.946416 2.138268 8.001366 6.571694 10.489305 9.951856 10.405592 10.091052 8.502872 6.346863 5.214692 4.092040 1.103972 11.577993 10.297137 10.535612 9.397975 10.896582 11.042049 10.757416 9.040100 10.362255 4.385547 5.675813 4.146981 5.002193 4.312272 1.814807 1.810831 0.000000 0.6618440 0.1509450 0.1481470 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= 215 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 53055 LenC2= 9190 LenP2D= 27458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.86D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 214 214 214 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1824.09350783659 -1824.10035090576 -0.006843069165 -1824.40855609377 -0.308205188006 -1824.43070590350 -0.022149809734 -1824.49329546877 -0.062589565269 -1824.50051996577 -0.007224496999 -1824.50117333143 -0.000653365660 -1824.50134459312 -0.000171261687 -1824.50135232809 -0.000007734978 -1824.50119097658 0.000161351518 -1824.50119107006 -0.000000093483 -1824.50119171420 -0.000000644138 -1824.50119209321 -0.000000379013 -1824.50119212705 -0.000000033844 -1824.50119213077 -0.000000003720 -1824.50119213133 -0.000000000552 -1824.50119213131 0.000000000018 -1824.50119213134 -0.000000000028 -1824.50119213 18 1.819550787908e+03 -7.732800478599e+03 2.376440024097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.59448597e-01 1.09750945e-01 -9.63371996e-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 33 34 16 16 15 8 8 8 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 0.036267880 -0.040863000 0.005293116 -0.027067991 -0.024048204 0.076493236 0.014484032 0.002518405 -0.027593367 -0.000397546 -0.004591257 -0.004586036 -0.007765903 0.027322507 -0.011026937 -0.013364086 -0.011579950 -0.026032358 0.046367850 0.012096224 0.015685870 -0.047594982 -0.008547801 -0.013460119 0.010205937 -0.001435855 0.000343822 0.016281735 0.011365970 -0.002970992 -0.001035783 0.002000766 0.005301410 -0.001718483 -0.005432338 0.000495528 -0.009460118 0.000862882 -0.006547894 0.019029995 0.012703920 -0.004932479 -0.006670690 0.016706121 -0.027041187 0.002882288 0.024054453 -0.002665341 -0.011747499 -0.006792351 -0.018989321 -0.006700442 0.000893192 -0.000562439 -0.003528581 0.000298336 0.003265031 -0.004744784 -0.004550958 0.000572111 -0.004976334 -0.000373450 -0.000957545 0.002583316 0.005883009 0.000750269 0.003016947 -0.004646477 0.003339687 0.002624547 -0.003175070 0.004735459 -0.004050440 0.000473952 0.000411377 0.002661292 -0.001942036 -0.006580865 0.005155323 -0.009063322 0.009764415 0.000603158 0.003036595 0.008113165 0.001923573 0.003092918 0.006271784 0.001458677 0.000530632 0.001747342 -0.002696209 -0.001866662 0.004123675 -0.001953530 -0.000708457 0.004391992 -0.006954697 0.001292926 0.000987863 -0.003118451 0.004484380 0.001859725 0.076493236 0.014829607 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1824.54579953329 -1824.54580776972 -0.000008236429 -1824.54580747471 0.000000295005 -1824.54580785802 -0.000000383309 -1824.54580786688 -0.000000008861 -1824.54580787260 -0.000000005723 -1824.54580787284 -0.000000000235 -1824.54580787288 -0.000000000043 -1824.54580787286 0.000000000024 -1824.54580787 9 1.818123418965e+03 -7.599501466317e+03 2.310802809239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.27497 0.51038 0.27432 0.50986 0.26001 0.51110 0.27619 0.49426 0.16525 0.50336 0.19164 0.51145 0.24782 0.50533 0.19775 0.50754 0.25619 0.50876 0.25046 0.51115 0.24163 0.51110 0.24753 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S P O O O 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 0.068016 -0.225409 0.591196 -0.235293 -0.477800 -0.445650 -0.115326 -0.151864 -0.040525 -0.515780 -0.693372 -0.692140 0.220204 0.345937 -0.812767 -0.501929 -0.477379 0.212129 0.234251 0.245826 0.228565 0.217703 0.214484 0.215303 0.230131 0.212713 0.340487 0.305006 0.240730 0.296919 0.236270 0.240779 0.247214 0.241369 0.00000 6.23507473e-01 2.29488978e-01 -8.77585841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5848 0.5833 -2.2306 2.7977 -98.1436 -135.8678 -125.7142 -6.9230 5.7631 2.3622 21.7650 -15.9593 -5.8057 -6.9230 5.7631 2.3622 121.9522 196.2180 -42.5966 44.0598 62.6479 -43.2785 60.0063 69.8559 -9.6705 -23.0021 -6879.0500 -1580.5494 -1116.7746 -449.3110 128.5836 -659.5613 29.3254 -96.6110 45.7902 -1547.3049 -1509.0977 -453.7798 80.0347 -28.1556 -223.1547 0 -1824.5458079 5.785E-9 1.798E-5 16.1817156,-11.8653392,-4.3163765,-5.1470907,4.2847088,1.7562728 C01 [X(C9H17N2O3P1S2)] 0.6235075 0.229489 -0.8775858 @ -0.000010979 -0.000003039 -0.000002914 -0.000011729 0.000033112 -0.000015450 0.000026912 -0.000026628 0.000002434 0.000035946 -0.000006992 0.000002982 -0.000017740 -0.000016400 -0.000007132 0.000036175 -0.000040389 0.000044220 0.000005190 0.000033084 -0.000003421 0.000000487 -0.000010500 -0.000023232 0.000003892 -0.000005585 -0.000014022 0.000017630 0.000006248 0.000003685 -0.000002430 0.000017283 0.000006328 0.000003747 -0.000000175 0.000014057 -0.000025681 -0.000052709 -0.000039845 -0.000003452 0.000015616 0.000010457 -0.000011738 -0.000018868 -0.000008309 0.000022233 0.000064254 0.000021199 -0.000067593 0.000010074 -0.000013163 -0.000009028 0.000003827 0.000001939 -0.000008090 -0.000008459 -0.000001582 -0.000002112 -0.000004304 -0.000013329 0.000001900 0.000015893 -0.000003641 0.000007516 0.000018379 -0.000004155 -0.000000065 0.000011572 0.000008638 0.000004285 0.000003773 0.000018870 -0.000012262 0.000004627 0.000010286 -0.000002774 -0.000007609 0.000003217 0.000007223 -0.000019826 0.000005302 -0.000000778 -0.000009348 0.000007821 0.000002503 -0.000001118 -0.000021589 -0.000001921 0.000002030 -0.000013625 -0.000006603 0.000003747 -0.000011999 0.000008622 -0.000000376 0.000016157 0.000005449 -0.000007897 0.000012922 0.000005266 -0.000003297 0.000006896 279.2116609999999 AuxInfo=1/0/N:11,12,10,15,9,13,14,7,8,4,1;16,17,5,6,3,2/E:(1,2);(1,2)(3,4)/CRV:6.3,7.3,8.2,9.2,11.1;6.1/rA:34S1S1POOON2N2CCCCC3C3CCCHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;s7;;s9;s9;s9;s4s7s10;s4s8;s1s14;s5;s6;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000216965 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H17N2O3PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.2116609999999 0 1 AuxInfo=1/0/N:11,12,10,15,9,13,14,7,8,4,1;16,17,5,6,3,2/E:(1,2);(1,2)(3,4)/CRV:6.3,7.3,8.2,9.2,11.1;6.1/rA:34S1S1POOON2N2CCCCC3C3CCCHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;s7;;s9;s9;s9;s4s7s10;s4s8;s1s14;s5;s6;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25962.inp" -scrdir="/scratch/" chk=000216965-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 000216965 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 32 32 31 16 16 16 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 1 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000071 0.088852 0.029424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.471693e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1646.0294733606 228 512 228 78 78 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.2116609999999 AuxInfo=1/0/N:11,12,10,15,9,13,14,7,8,4,1;16,17,5,6,3,2/E:(1,2);(1,2)(3,4)/CRV:6.3,7.3,8.2,9.2,11.1;6.1/rA:34S1S1POOON2N2CCCCC3C3CCCHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;s7;;s9;s9;s9;s4s7s10;s4s8;s1s14;s5;s6;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.721704 0.000000 2.295328 2.061549 0.000000 3.490582 6.653995 5.263861 0.000000 3.234851 3.245389 1.743714 5.149207 0.000000 3.054329 3.278378 1.733742 6.103453 2.601378 0.000000 4.721518 6.845220 5.749898 2.279424 5.134992 6.930448 0.000000 3.707364 5.768813 4.469777 2.276322 3.738391 5.571605 1.445221 0.000000 5.957933 8.486205 7.730512 3.320486 7.815454 8.902567 3.537286 4.598064 0.000000 5.767597 8.511649 7.453975 2.516881 7.243748 8.508733 2.552872 3.703876 1.567698 0.000000 6.124055 8.001680 7.568582 4.024073 7.635465 8.957770 3.543110 4.615186 1.545485 2.574371 0.000000 5.257457 8.017802 7.263662 3.225730 7.659890 8.302138 4.269203 4.946982 1.546062 2.586212 2.556348 0.000000 4.586574 7.271740 6.097603 1.423410 5.775663 7.152790 1.334638 2.234532 2.574145 1.491101 3.102015 3.152976 0.000000 2.812658 5.659748 4.133562 1.415200 3.783337 5.006315 2.232585 1.333104 4.460362 3.645212 4.803506 4.421942 2.220820 0.000000 1.923485 5.037855 3.214590 2.498903 3.109228 3.714123 3.689549 2.537933 5.658969 4.972779 6.041980 5.296029 3.634923 1.479939 0.000000 4.089738 3.599499 2.803554 5.329349 1.489304 4.022248 4.674939 3.451548 7.582890 7.024922 7.163633 7.684202 5.589092 3.994764 3.864407 0.000000 4.505135 3.677464 2.752128 7.499904 3.263988 1.485105 8.129704 6.728635 10.298883 9.878296 10.266011 9.747348 8.481995 6.321391 5.077371 4.546479 0.000000 7.016645 9.579438 8.833537 4.255871 8.904078 9.976744 4.427287 5.589011 1.109769 2.140853 2.165202 2.163895 3.465881 5.468135 6.671722 8.652307 11.384295 0.000000 6.067008 9.132344 7.911449 2.688009 7.730390 8.784282 3.320185 4.285705 2.194462 1.106113 3.520670 2.804584 2.125670 3.974747 5.148188 7.678731 10.186103 2.451655 0.000000 6.628731 9.139366 8.128485 3.378128 7.735738 9.243943 2.682831 4.043486 2.192205 1.104388 2.796109 3.526468 2.097834 4.296341 5.715326 7.340329 10.557124 2.441203 1.789262 0.000000 5.266114 6.925301 6.550067 3.614835 6.632910 8.002714 3.037864 3.878473 2.202998 2.882538 1.105481 2.832442 2.841501 4.125487 5.298672 6.139834 9.270760 3.098808 3.889457 3.226527 0.000000 6.892939 8.602513 8.170421 4.578197 8.032668 9.599144 3.577956 4.827386 2.206057 2.800258 1.105425 3.525694 3.398583 5.262612 6.615469 7.395859 10.856719 2.523501 3.801384 2.568629 1.783628 0.000000 6.655001 8.331316 8.109423 4.905423 8.352340 9.527676 4.606771 5.588243 2.190305 3.533940 1.105157 2.797490 4.134859 5.700066 6.830069 7.894898 10.831244 2.504400 4.358332 3.785858 1.785750 1.789853 0.000000 5.871962 8.365373 7.838274 4.273266 8.389388 8.921193 5.199457 5.878074 2.189658 3.541264 2.805125 1.105238 4.178298 5.387946 6.182456 8.390191 10.350132 2.494571 3.790972 4.356954 3.185072 3.817130 2.591998 0.000000 4.185387 6.941569 6.183510 2.671663 6.668120 7.235734 3.899137 4.293127 2.204497 2.904692 2.824504 1.105091 2.912363 3.668216 4.403389 6.767046 8.674009 3.098335 3.242373 3.909406 2.651753 3.847629 3.158399 1.784810 0.000000 5.517727 8.617193 7.667728 3.306626 8.058272 8.514261 4.735755 5.348206 2.207209 2.812545 3.526251 1.105839 3.466702 4.638893 5.393556 8.230428 9.989076 2.527780 2.578179 3.806081 3.849825 4.385215 3.816293 1.788617 1.785558 0.000000 2.477660 4.827796 2.878567 3.393509 2.307768 3.242473 4.081923 2.719123 6.543258 5.757799 6.800248 6.309372 4.331967 2.125490 1.101051 3.190952 4.431924 7.565341 5.985565 6.373397 5.990898 7.270045 7.626376 7.197805 5.415298 6.451048 0.000000 2.461250 5.865925 3.979071 2.700759 3.993107 4.083009 4.335858 3.365579 5.925569 5.187964 6.553691 5.423576 4.016192 2.154874 1.099426 4.889115 5.452365 6.853978 5.128264 6.000851 5.938719 7.172148 7.328338 6.333562 4.618360 5.296720 1.810564 0.000000 5.029169 4.451864 3.641852 6.038023 2.061908 4.556309 5.211068 4.012843 8.370272 7.672351 7.968491 8.576199 6.229118 4.670096 4.544595 1.100760 4.833647 9.409310 8.298049 7.885841 6.984764 8.094945 8.756496 9.333046 7.702524 9.084541 3.704308 5.490589 0.000000 3.909799 4.170200 3.268473 4.466317 2.125711 4.594411 3.592781 2.449972 6.585822 5.984588 6.176142 6.807449 4.567796 3.201498 3.444744 1.103178 5.362076 7.635737 6.677090 6.255405 5.190336 6.361789 6.966853 7.552302 5.959998 7.371729 2.974005 4.509251 1.810111 0.000000 4.415890 2.983940 2.891578 5.970683 2.143479 4.294377 5.274925 4.189317 7.907468 7.543786 7.311899 7.970938 6.175905 4.728274 4.612597 1.105510 4.686416 8.983711 8.280977 7.864407 6.238498 7.564418 7.923819 8.558797 7.029091 8.619016 4.067783 5.663260 1.810210 1.826964 0.000000 4.874227 3.210452 2.965602 8.069068 3.768654 2.140069 8.633075 7.277908 10.652894 10.371149 10.500773 10.064090 9.002483 6.922606 5.755728 4.864044 1.105228 11.748675 10.750057 11.058009 9.472039 11.115424 10.977499 10.571785 8.968042 10.386179 5.200079 6.213797 5.227950 5.733411 4.748695 0.000000 5.051660 4.661201 3.646183 8.010803 4.161782 2.055072 8.840468 7.436965 10.920023 10.463735 11.009634 10.286101 9.094677 6.900118 5.545737 5.521343 1.099752 11.982919 10.671480 11.185597 10.054200 11.636891 11.581098 10.901457 9.229108 10.425446 4.939531 5.718755 5.756278 6.283661 5.746977 1.809891 0.000000 4.965157 4.012791 3.045956 7.632556 2.946417 2.138268 8.001366 6.571695 10.489305 9.951856 10.405592 10.091052 8.502872 6.346863 5.214693 4.092040 1.103971 11.577993 10.297137 10.535612 9.397975 10.896582 11.042049 10.757415 9.040100 10.362255 4.385548 5.675814 4.146981 5.002194 4.312273 1.814806 1.810831 0.000000 C9H17N2O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.2116609999999 AuxInfo=1/0/N:11,12,10,15,9,13,14,7,8,4,1;16,17,5,6,3,2/E:(1,2);(1,2)(3,4)/CRV:6.3,7.3,8.2,9.2,11.1;6.1/rA:34S1S1POOON2N2CCCCC3C3CCCHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;s7;;s9;s9;s9;s4s7s10;s4s8;s1s14;s5;s6;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6618441 0.1509450 0.1481470 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= 11026 NPrTT= 53055 LenC2= 9190 LenP2D= 27458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.86D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1824.12473831196 -1823.96384020446 0.160898107499 -1824.33375495553 -0.369914751065 -1824.44982481268 -0.116069857156 -1824.52867874690 -0.078853934218 -1824.54291161549 -0.014232868583 -1824.54475434901 -0.001842733528 -1824.54518437333 -0.000430024318 -1824.54523805751 -0.000053684174 -1824.54524227977 -0.000004222262 -1824.54559567091 -0.000353391146 -1824.54559360756 0.000002063350 -1824.54559648522 -0.000002877654 -1824.54559679768 -0.000000312458 -1824.54559685376 -0.000000056088 -1824.54559686708 -0.000000013313 -1824.54559686790 -0.000000000822 -1824.54559686795 -0.000000000055 -1824.54559686798 -0.000000000022 -1824.54559687 19 1.818124484981e+03 -7.599504100466e+03 2.310804545256e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789221. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 3.83D+02 6.64D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.98D+02 2.19D+00. 102 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 9.08D-01 1.53D-01. 102 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 4.20D-04 2.84D-03. 70 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.09D-07 4.38D-05. 8 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 8.05D-12 2.77D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.39D-15 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.40D-14 Solved reduced A of dimension 489 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.221 11.364 161.527 11.984 5.672 163.262 380.149 32.514 336.145 60.457 23.947 362.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2019.500S 2017-11-21T18:14:32.000+01:00 -88.11480 -88.07333 -76.50009 -18.86178 -18.80853 -18.80484 -14.04865 -14.04431 -10.01699 -10.01206 -9.96633 -9.95541 -9.94661 -9.93040 -9.92282 -9.88794 -9.88666 -7.71455 -7.67382 -6.47069 -5.73825 -5.73388 -5.72310 -5.70021 -5.68648 -5.68629 -4.68721 -4.68690 -4.68608 -1.07394 -0.96852 -0.93532 -0.91308 -0.80778 -0.75052 -0.73150 -0.70067 -0.66193 -0.64634 -0.63323 -0.62939 -0.61950 -0.58188 -0.55000 -0.52359 -0.51533 -0.46507 -0.45865 -0.44880 -0.43789 -0.43214 -0.42313 -0.41289 -0.40518 -0.40329 -0.39734 -0.39541 -0.39202 -0.38946 -0.37483 -0.36292 -0.34366 -0.33266 -0.33092 -0.31270 -0.30989 -0.30139 -0.29915 -0.29732 -0.29495 -0.27734 -0.26307 -0.25935 -0.25647 -0.24315 -0.23482 -0.22312 -0.21795 -0.11553 -0.08799 -0.04911 -0.03871 -0.03087 -0.00867 0.02146 0.04940 0.05483 0.06618 0.08480 0.09341 0.10524 0.10730 0.11529 0.11756 0.12379 0.12841 0.13029 0.13752 0.14091 0.14630 0.15339 0.16005 0.16771 0.16870 0.17251 0.17919 0.18189 0.18506 0.18807 0.19389 0.20952 0.22084 0.22779 0.23028 0.23912 0.24408 0.26337 0.26899 0.27395 0.28199 0.28688 0.29423 0.29837 0.30679 0.31944 0.32632 0.33192 0.33622 0.35433 0.35876 0.37803 0.38583 0.39020 0.39933 0.41098 0.42515 0.43696 0.44666 0.46339 0.46617 0.47100 0.47630 0.49378 0.50140 0.52393 0.53373 0.54979 0.55303 0.56232 0.56580 0.59568 0.60124 0.61388 0.62600 0.63594 0.64643 0.66444 0.68620 0.70089 0.74091 0.74687 0.77756 0.78773 0.80483 0.80914 0.83438 0.84320 0.85449 0.87084 0.90397 0.92466 0.95150 0.95530 0.97450 0.98078 0.99392 1.00443 1.03936 1.05202 1.06502 1.07303 1.09231 1.10010 1.10977 1.12171 1.12941 1.14032 1.15965 1.17540 1.22822 1.23744 1.27279 1.30895 1.32816 1.37648 1.47598 1.50241 1.58571 1.68127 4.58622 4.63014 4.68200 5.10455 5.11802 5.12801 5.13613 5.17650 5.21570 6.21154 7.26916 7.35688 22.39000 22.40276 22.48117 22.50420 22.53608 22.59871 22.62509 22.63386 22.65065 31.44963 31.51015 41.41164 41.46334 41.47174 166.56902 191.45521 191.58469 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S P O O O 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 0.067987 -0.225721 0.591795 -0.235264 -0.477875 -0.445677 -0.115258 -0.151842 -0.040645 -0.515689 -0.693267 -0.691954 0.219994 0.345933 -0.812936 -0.501905 -0.477336 0.212146 0.234261 0.245837 0.228553 0.217677 0.214455 0.215262 0.230084 0.212661 0.340532 0.305053 0.240721 0.296907 0.236235 0.240739 0.247186 0.241350 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 S S P O O O N N C C C C C C C C C 0.067987 -0.225721 0.591795 -0.235264 -0.477875 -0.445677 -0.115258 -0.151842 0.171501 -0.035591 -0.032580 -0.033948 0.219994 0.345933 -0.167352 0.271958 0.251939 0.00000 -6.12729929e-01 -6.36291427e-01 -6.58021017e-01 2.45220638e+02 1.13643209e+01 1.61527407e+02 1.19838018e+01 5.67198415e+00 1.63262088e+02 -12.5653 -6.7403 -1.7865 -0.0023 0.0006 0.0011 10.8203 14.1690 29.2751 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6145 11.1123 29.0697 39.2261 58.1320 75.5956 84.6132 105.0633 115.2435 120.0745 124.6218 131.3293 142.2232 148.9358 169.1457 196.1644 224.3357 232.1156 249.2837 251.1348 268.1751 309.2094 338.5570 347.2849 373.7195 379.4702 389.4329 417.0007 502.2500 533.7127 583.2002 623.2045 635.6916 674.5416 689.4029 728.9840 750.9945 792.2769 828.0227 869.4014 887.6888 902.5160 924.0227 938.5547 950.2994 954.6866 960.6459 973.9413 1058.2547 1101.7297 1106.3521 1111.2871 1125.8528 1128.2869 1139.4530 1170.0669 1187.7620 1239.1026 1259.9734 1270.5167 1309.1387 1331.5833 1349.4761 1387.3212 1406.0272 1418.2006 1419.7212 1430.7788 1443.2718 1453.8913 1463.2969 1463.5730 1468.1317 1472.2413 1478.5366 1481.9800 1485.6437 1491.2318 1513.9316 2976.1936 2978.1282 2978.3412 2981.2340 2985.4473 3008.8007 3050.6957 3071.4212 3075.2445 3076.4211 3079.2747 3081.9364 3090.3072 3091.3802 3122.3491 3133.5653 3134.8954 3.6065 6.4795 4.6606 4.6173 3.2144 3.2497 4.3909 3.8824 6.0368 1.2126 1.3149 2.4274 4.9446 4.7824 5.2948 1.1713 1.0520 5.9321 3.5893 4.4901 7.9673 6.9617 2.4245 3.6422 5.6573 3.0049 2.0257 8.2172 3.2075 16.5456 7.2259 6.3967 11.1196 11.2423 6.7436 8.3194 5.2354 2.9255 2.2689 3.1276 3.6860 4.2366 1.2293 11.2768 2.2680 10.9820 1.5941 3.4698 2.3542 1.5537 1.2432 1.9542 1.2853 1.2642 1.2648 1.8305 2.0848 1.3120 1.1605 1.4822 2.0073 1.5154 1.5189 1.2123 1.2112 1.1143 1.1207 1.1124 1.1102 1.0510 1.0439 1.0489 1.0521 1.0741 1.0530 1.0464 1.1320 4.9614 8.1291 1.0767 1.0384 1.0295 1.0387 1.0296 1.0621 1.0589 1.1007 1.0999 1.1004 1.0996 1.0991 1.1053 1.1065 1.1039 1.1031 1.1074 0.0002 0.0005 0.0023 0.0042 0.0064 0.0109 0.0185 0.0252 0.0472 0.0103 0.0120 0.0247 0.0589 0.0625 0.0893 0.0266 0.0312 0.1883 0.1314 0.1668 0.3376 0.3922 0.1637 0.2588 0.4655 0.2549 0.1810 0.8419 0.4767 2.7768 1.4480 1.4637 2.6475 3.0139 1.8884 2.6048 1.7397 1.0819 0.9165 1.3928 1.7113 2.0332 0.6184 5.8527 1.2068 5.8973 0.8667 1.9392 1.5534 1.1111 0.8966 1.4219 0.9599 0.9482 0.9676 1.4766 1.7329 1.1868 1.0855 1.4096 2.0269 1.5831 1.6297 1.3747 1.4107 1.3204 1.3309 1.3417 1.3625 1.3090 1.3170 1.3237 1.3361 1.3716 1.3563 1.3540 1.4721 6.5005 10.9776 5.6192 5.4264 5.3804 5.4394 5.4068 5.6651 5.8062 6.1176 6.1285 6.1361 6.1428 6.1506 6.2193 6.2300 6.3410 6.3818 6.4121 0.2442 0.2039 0.8078 3.2910 2.3048 3.8011 1.3023 1.6466 1.7581 1.7786 0.5960 1.5253 2.2057 0.5719 4.3072 0.2922 0.5745 16.9299 4.5329 6.2922 6.6360 9.5540 2.1951 0.7254 8.8063 0.5535 0.7424 34.3922 2.4632 144.0988 2.9067 3.2778 89.1656 99.6244 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