Gaussian 09 GINC-KIMIK2029 CBGUSER 000291838 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 352.2379999999998 0 1 AuxInfo=1/0/N:21,18,20,23,22,16,13,25,14,24,17,12,19,15,10,9,8,11,2,6,7,3,4,5,1/E:(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.1,20.1,21.1,23.1,24.1/rA:35SO1OO1O1O1O1NN2N2NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;;;;s8;;s6s7;s9;s12;s12;s2s8s13;s14;s1s16;s14;s8s10;s17;s18s20;s19;s22;s11s23;s10s24;s13;s13;s16;s18;s20;s21;s22;s23;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8536.inp" -scrdir="/scratch/" chk=000291838.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291838 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 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 3 6 7 8 8 8 9 10 10 11 12 12 13 13 13 14 14 16 16 17 18 18 19 20 20 21 22 22 23 23 24 25 3 4 5 17 15 35 11 11 9 15 19 12 19 25 24 13 14 15 26 27 16 18 17 28 20 21 29 22 21 30 31 23 32 24 33 25 34 1.6863 1.4382 1.4346 1.7233 1.1894 0.9682 1.2197 1.2202 1.3931 1.4735 1.419 1.3213 1.3775 1.347 1.4655 1.5151 1.4624 1.5272 1.1094 1.1088 1.408 1.4079 1.3963 1.1007 1.3989 1.3959 1.0916 1.4184 1.3988 1.0977 1.0912 1.3868 1.0934 1.409 1.0979 1.4145 1.105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 5 1 9 9 15 8 19 6 6 7 9 9 13 12 12 12 15 15 26 12 12 16 2 2 8 14 14 17 1 1 16 14 14 21 8 8 10 17 17 21 18 18 20 19 19 23 22 22 24 11 11 23 10 10 24 1 1 1 1 1 1 3 8 8 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 5 17 5 17 17 35 15 19 19 12 25 7 24 24 13 14 14 15 26 27 26 27 27 16 18 18 8 13 13 17 28 28 16 20 20 21 29 29 10 22 22 21 30 30 20 31 31 23 32 32 24 33 33 23 25 25 24 34 34 104.2702 106.375 99.3397 121.2766 111.9011 110.8771 116.659 112.1248 118.2763 129.5988 109.3359 118.3014 125.0535 117.6115 117.3351 111.9523 123.7794 124.267 103.4569 112.6468 112.9925 110.8021 110.5245 106.497 120.0113 120.6471 119.3416 126.554 130.316 103.1295 119.8849 119.7899 120.3238 119.8256 119.5971 120.5769 120.3136 120.3126 119.3735 115.2407 122.1019 122.6574 119.7146 120.3563 119.9279 120.1681 119.9883 119.8436 118.4012 120.6324 120.9664 119.208 121.1806 119.6114 120.417 120.1223 119.4607 121.9713 116.9074 121.1213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 17 3 3 4 4 5 5 15 19 9 9 19 19 9 9 15 15 8 8 25 25 19 19 6 6 7 7 9 9 9 14 14 14 9 9 13 13 12 12 26 26 27 27 12 12 18 18 12 12 16 16 14 14 28 28 1 1 16 16 14 14 29 29 8 8 10 10 17 17 30 30 19 19 32 32 22 22 33 33 11 11 23 23 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 3 3 3 17 17 17 17 17 17 9 9 15 15 15 15 19 19 19 19 12 12 19 19 25 25 24 24 24 24 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 35 35 35 16 20 16 20 16 20 12 12 2 13 2 13 10 22 10 22 13 14 8 22 24 34 23 25 23 25 15 26 27 15 26 27 16 18 16 18 2 8 2 8 2 8 17 28 17 28 21 29 21 29 1 20 1 20 21 30 21 30 20 31 20 31 23 32 23 32 18 31 18 31 24 33 24 33 11 25 11 25 10 34 10 34 42.1728 -87.1053 157.76 -90.8217 88.9456 18.7726 -161.4601 157.5543 -22.6785 -0.0306 -179.9505 179.9468 0.1607 -0.1447 -179.9308 178.8602 -1.1702 -1.0436 178.9261 -0.1212 179.4722 179.9416 -0.0278 0.0352 -179.9882 0.1123 -179.885 -179.8977 0.1049 0.215 119.9182 -119.3329 -179.3761 -59.6729 61.076 -11.2896 168.6667 168.2541 -11.7896 -179.985 -0.2103 59.0555 -121.1698 -58.7572 121.0175 -179.973 0.4562 0.0701 -179.5007 -179.8574 -0.0653 0.0992 179.8912 179.5852 -0.1798 -0.8464 179.3887 -179.6462 0.745 0.1193 -179.4895 -0.1603 179.8207 -179.9544 0.0267 -179.9562 -0.0104 0.0112 179.957 0.0513 -179.9298 179.6618 -0.3193 -0.0017 179.9825 -179.9472 0.0369 -179.9886 0.0088 0.027 -179.9756 179.971 -0.0047 -0.0264 179.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 210 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 35 35 35 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= 15225 NPrTT= 79160 LenC2= 11698 LenP2D= 36621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.44D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00282 0.00567 0.00826 0.00893 0.01030 0.01156 0.01435 0.01599 0.01760 0.01850 0.01899 0.01913 0.02010 0.02013 0.02047 0.02054 0.02066 0.02091 0.02106 0.02114 0.02122 0.02138 0.02165 0.02181 0.03018 0.03491 0.06219 0.06956 0.08520 0.09794 0.09907 0.10516 0.12778 0.15431 0.15778 0.15901 0.15989 0.16000 0.16000 0.16002 0.16037 0.17536 0.18222 0.19998 0.21997 0.22356 0.23203 0.23536 0.23847 0.24273 0.24695 0.24790 0.24914 0.24996 0.24999 0.25004 0.25015 0.25151 0.25269 0.25778 0.27229 0.28532 0.29550 0.29979 0.32703 0.32765 0.32958 0.33580 0.33757 0.33961 0.34067 0.34529 0.34668 0.34746 0.35271 0.36236 0.37223 0.40665 0.41293 0.41632 0.42923 0.43207 0.44400 0.44728 0.45747 0.45896 0.46381 0.47787 0.48764 0.51668 0.53644 0.54851 0.59429 0.67198 0.92058 0.95414 1.01047 1.09380 RFO step: Lambda=-5.73032553D-08. 1 2 3 0.00140969 0.00000102 0.00000000 0.00000071 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.50769 3.05524 3.05599 3.55093 2.34640 1.89289 2.44375 2.44141 2.67982 2.74111 2.67617 2.51165 2.57654 2.56209 2.78542 2.85305 2.77306 2.91032 2.08814 2.08795 2.69161 2.68762 2.63608 2.06803 2.65710 2.66685 2.06981 2.69439 2.66965 2.06764 2.06750 2.64940 2.06055 2.67392 2.06539 2.67225 2.06651 1.90115 1.89795 1.65848 2.10956 1.92250 1.92021 1.88202 1.96354 2.05115 2.26844 1.88822 2.05691 2.16998 2.05541 2.05780 1.96428 2.11588 2.20303 1.80029 1.97916 1.98014 1.91703 1.91532 1.87103 2.09880 2.10737 2.07702 2.24036 2.23440 1.80840 2.05537 2.10475 2.12298 2.05232 2.05361 2.17711 2.11478 2.08941 2.07898 2.02961 2.09335 2.16022 2.04118 2.11013 2.13177 2.10090 2.09481 2.08748 2.05784 2.09965 2.12569 2.06700 2.12642 2.08977 2.09205 2.09675 2.09438 2.13001 2.04631 2.10687 1.17976 -1.15135 -3.12575 -1.59151 1.56753 0.36813 -2.75602 2.73609 -0.38806 0.00781 3.13891 3.12595 -0.00910 -0.00351 -3.13855 3.08842 -0.05131 -0.06582 3.07764 -0.00282 3.13810 3.13944 -0.00409 0.00246 -3.14144 0.00270 -3.13734 -3.13905 0.00410 -0.00266 2.06970 -2.07346 3.13964 -1.07119 1.06884 -0.01376 3.12935 3.12707 -0.01301 -3.12831 0.00676 1.03979 -2.10832 -1.01293 2.12214 3.13848 0.01038 -0.00460 -3.13269 -3.13517 -0.00004 0.00791 -3.14014 -3.12261 0.00018 0.00534 3.12813 3.12385 -0.00238 0.00107 -3.12516 -0.00672 3.13679 3.14130 0.00163 -3.14069 -0.00026 0.00291 -3.13984 0.00218 -3.14133 3.12820 -0.01531 -0.00006 3.14001 -3.14047 -0.00040 -3.14145 -0.00141 0.00163 -3.14152 3.14026 0.00105 0.00023 -3.13898 0.00004 0.00004 -0.00002 -0.00010 0.00002 0.00001 0.00004 0.00005 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00001 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 0.00000 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 0.00011 0.00008 0.00000 -0.00037 -0.00001 0.00005 -0.00006 -0.00006 0.00004 0.00011 -0.00005 0.00000 0.00004 -0.00003 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0.00105 0.00111 0.00112 0.00118 -0.00001 0.00009 -0.00002 0.00009 -0.00003 0.00007 -0.00009 0.00007 -0.00015 0.00000 0.00003 -0.00006 0.00009 0.00001 0.00032 0.00017 0.00016 0.00001 -0.00026 -0.00009 -0.00011 0.00006 -0.00003 -0.00003 0.00005 0.00005 0.00010 0.00012 -0.00005 -0.00003 0.00003 0.00003 -0.00013 -0.00014 0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00005 -0.00004 0.00005 0.00003 0.00001 -0.00001 -0.00016 0.00001 -0.00002 0.00004 0.00005 -0.00006 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00000 -0.00003 -0.00005 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00009 -0.00014 -0.00004 -0.00002 -0.00003 0.00013 0.00000 0.00004 -0.00004 -0.00001 -0.00005 -0.00001 0.00012 -0.00007 -0.00005 0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 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0.00004 0.00003 -0.00002 -0.00003 -0.00005 -0.00016 -0.00010 -0.00030 -0.00042 -0.00036 0.00122 0.00114 0.00149 0.00141 0.00002 0.00012 0.00000 0.00010 0.00002 0.00012 0.00011 -0.00008 0.00018 -0.00001 -0.00014 -0.00001 -0.00021 -0.00008 0.00002 -0.00009 0.00021 0.00010 -0.00009 -0.00004 0.00003 0.00008 0.00015 0.00017 0.00002 0.00004 0.00012 0.00014 -0.00006 -0.00004 -0.00005 -0.00007 -0.00010 -0.00013 0.00004 0.00003 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 -0.00007 0.00006 -0.00008 0.00005 3.50782 3.05533 3.05597 3.55040 2.34640 1.89292 2.44373 2.44140 2.67979 2.74121 2.67614 2.51165 2.57657 2.56209 2.78562 2.85301 2.77305 2.91030 2.08815 2.08795 2.69155 2.68761 2.63611 2.06805 2.65715 2.66684 2.06981 2.69438 2.66960 2.06764 2.06750 2.64944 2.06056 2.67385 2.06539 2.67222 2.06652 1.90127 1.89787 1.65854 2.10945 1.92241 1.92033 1.88206 1.96354 2.05115 2.26843 1.88820 2.05690 2.17010 2.05534 2.05774 1.96433 2.11586 2.20300 1.80029 1.97923 1.98011 1.91691 1.91538 1.87106 2.09883 2.10734 2.07701 2.24035 2.23443 1.80838 2.05548 2.10480 2.12283 2.05231 2.05379 2.17694 2.11474 2.08942 2.07900 2.02960 2.09335 2.16024 2.04126 2.11011 2.13170 2.10091 2.09482 2.08746 2.05785 2.09966 2.12568 2.06693 2.12639 2.08986 2.09201 2.09669 2.09449 2.12995 2.04636 2.10687 1.17989 -1.15112 -3.12567 -1.59404 1.56511 0.36574 -2.75830 2.73359 -0.39045 0.00794 3.13903 3.12589 -0.00925 -0.00355 -3.13870 3.08859 -0.05130 -0.06565 3.07764 -0.00286 3.13830 3.13928 -0.00408 0.00251 -3.14151 0.00274 -3.13731 -3.13907 0.00407 -0.00271 2.06953 -2.07357 3.13934 -1.07160 1.06849 -0.01254 3.13049 3.12856 -0.01160 -3.12829 0.00688 1.03979 -2.10822 -1.01292 2.12226 3.13859 0.01030 -0.00441 -3.13270 -3.13531 -0.00005 0.00770 -3.14023 -3.12259 0.00009 0.00555 3.12823 3.12376 -0.00242 0.00109 -3.12508 -0.00657 3.13697 3.14131 0.00167 -3.14057 -0.00012 0.00285 -3.13988 0.00213 -3.14141 3.12810 -0.01544 -0.00002 3.14005 -3.14045 -0.00039 -3.14143 -0.00138 0.00166 -3.14148 3.14019 0.00111 0.00015 -3.13893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000013 0.007087 0.001410 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.057390e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 3 6 7 8 8 8 9 10 10 11 12 12 13 13 13 14 14 16 16 17 18 18 19 20 20 21 22 22 23 23 24 25 3 4 5 17 15 35 11 11 9 15 19 12 19 25 24 13 14 15 26 27 16 18 17 28 20 21 29 22 21 30 31 23 32 24 33 25 34 1.8562 1.6168 1.6172 1.8791 1.2417 1.0017 1.2932 1.2919 1.4181 1.4505 1.4162 1.3291 1.3634 1.3558 1.474 1.5098 1.4674 1.5401 1.105 1.1049 1.4243 1.4222 1.395 1.0944 1.4061 1.4112 1.0953 1.4258 1.4127 1.0941 1.0941 1.402 1.0904 1.415 1.093 1.4141 1.0935 -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 = 0.0001|-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 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 3 4 4 5 1 9 9 15 8 19 6 6 7 9 9 13 12 12 12 15 15 26 12 12 16 2 2 8 14 14 17 1 1 16 14 14 21 8 8 10 17 17 21 18 18 20 19 19 23 22 22 24 11 11 23 10 10 24 1 1 1 1 1 1 3 8 8 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 5 17 5 17 17 35 15 19 19 12 25 7 24 24 13 14 14 15 26 27 26 27 27 16 18 18 8 13 13 17 28 28 16 20 20 21 29 29 10 22 22 21 30 30 20 31 31 23 32 32 24 33 33 23 25 25 24 34 34 108.9279 108.7445 95.0237 120.8687 110.151 110.0197 107.8321 112.5024 117.5222 129.972 108.1873 117.8525 124.3305 117.7664 117.903 112.545 121.2309 126.2241 103.1488 113.3978 113.4534 109.8376 109.7399 107.2023 120.2521 120.7436 119.0042 128.3633 128.0217 103.6139 117.764 120.5935 121.6379 117.5894 117.6632 124.739 121.1678 119.7141 119.117 116.2879 119.9403 123.7717 116.951 120.9013 122.1416 120.3725 120.0238 119.6036 117.9057 120.3013 121.793 118.4304 121.8346 119.735 119.8658 120.1352 119.999 122.0404 117.245 120.7145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 17 3 3 4 4 5 5 15 19 9 9 19 19 9 9 15 15 8 8 25 25 19 19 6 6 7 7 9 9 9 14 14 14 9 9 13 13 12 12 26 26 27 27 12 12 18 18 12 12 16 16 14 14 28 28 1 1 16 16 14 14 29 29 8 8 10 10 17 17 30 30 19 19 32 32 22 22 33 33 11 11 23 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 3 3 3 17 17 17 17 17 17 9 9 15 15 15 15 19 19 19 19 12 12 19 19 25 25 24 24 24 24 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 35 35 35 16 20 16 20 16 20 12 12 2 13 2 13 10 22 10 22 13 14 8 22 24 34 23 25 23 25 15 26 27 15 26 27 16 18 16 18 2 8 2 8 2 8 17 28 17 28 21 29 21 29 1 20 1 20 21 30 21 30 20 31 20 31 23 32 23 32 18 31 18 31 24 33 24 33 11 25 11 25 10 34 10 67.5955 -65.9673 -179.0925 -91.1866 89.8128 21.0924 -157.9082 156.7667 -22.2339 0.4472 179.8464 179.1037 -0.5211 -0.2009 -179.8258 176.9533 -2.9398 -3.7711 176.3358 -0.1616 179.7999 179.8768 -0.2345 0.1407 -179.9913 0.1545 -179.7561 -179.8544 0.2351 -0.1526 118.5848 -118.8006 179.8883 -61.3744 61.2402 -0.7882 179.2985 179.1678 -0.7456 -179.2392 0.3874 59.5756 -120.7978 -58.0368 121.5898 179.8218 0.595 -0.2633 -179.4902 -179.6321 -0.0025 0.4534 -179.9169 -178.9123 0.0105 0.306 179.2288 178.9833 -0.1361 0.0613 -179.0582 -0.3851 179.725 179.9831 0.0932 -179.9483 -0.0149 0.167 -179.8997 0.1247 -179.985 179.2324 -0.8773 -0.0033 179.9095 -179.9356 -0.0228 -179.9917 -0.081 0.0937 -179.9957 179.9235 0.06 0.0131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.2379999999998 AuxInfo=1/0/N:21,18,20,23,22,16,13,25,14,24,17,12,19,15,10,9,8,11,2,6,7,3,4,5,1/E:(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.1,20.1,21.1,23.1,24.1/rA:35SO1OO1O1O1O1NN2N2NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;;;;s8;;s6s7;s9;s12;s12;s2s8s13;s14;s1s16;s14;s8s10;s17;s18s20;s19;s22;s11s23;s10s24;s13;s13;s16;s18;s20;s21;s22;s23;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.704027 0.000000 1.686311 9.045333 0.000000 1.438185 8.599811 2.471363 0.000000 1.434578 9.865005 2.503134 2.503734 0.000000 10.727779 7.568402 11.121178 9.622156 12.007096 0.000000 11.795986 6.800493 12.150320 10.861907 13.112542 2.164791 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2.371512 4.158765 4.996117 2.423243 1.473983 6.226991 6.479021 7.424553 5.192969 7.520000 8.854000 8.712101 2.743010 9.977115 9.891597 2.420065 1.414976 0.000000 9.744339 4.195894 10.028608 8.928479 11.244869 3.656179 2.789703 3.602632 4.751555 1.355801 2.503029 5.816522 5.747842 7.162988 4.310348 7.525165 8.909456 8.326081 2.329049 9.893204 9.608547 2.789496 2.450035 1.414095 0.000000 7.094235 2.861673 7.277479 7.414503 8.222456 9.384399 9.106162 3.108077 3.125563 4.995566 8.579403 2.196684 1.104995 3.034471 2.178957 4.356058 5.363112 3.154812 4.454243 5.484940 4.503651 5.472919 6.765265 7.129570 6.334713 0.000000 7.095860 2.851902 7.717441 7.284267 8.091953 9.376020 9.120766 3.112650 3.127358 5.023095 8.582254 2.197285 1.104898 3.034461 2.177630 4.363711 5.367508 3.144890 4.457378 5.481922 4.493291 5.453252 6.749758 7.132058 6.356278 1.778755 0.000000 2.932529 6.086510 3.582223 2.691398 4.413040 8.170060 9.086306 3.966532 2.565623 5.996656 8.016484 2.740043 4.249675 2.193847 4.850949 1.094354 2.178311 3.451333 4.652857 3.468465 3.937731 4.299993 5.525736 6.716894 6.883463 4.788662 4.797616 0.000000 5.737966 5.140980 6.200646 6.472842 6.464687 10.994936 11.085688 4.777688 4.057037 7.037965 10.378093 2.732919 2.720688 2.183273 4.259768 3.446705 3.859040 1.095296 6.174918 3.435310 2.166921 6.831759 8.229380 8.905580 8.350377 2.602089 2.581003 4.361322 0.000000 2.931569 8.902817 3.555632 4.418588 2.693384 12.524765 13.348052 7.536983 6.215391 9.857350 12.331950 5.422741 6.432586 3.955324 7.756659 3.461375 2.180456 3.454250 8.622985 1.094150 2.199461 8.571158 9.857139 10.981094 10.946726 6.522288 6.514699 4.355407 4.354323 0.000000 4.993861 7.604099 5.468679 6.216498 5.137600 12.754904 13.147330 6.902919 5.865549 9.248677 12.308157 4.686161 5.130125 3.456207 6.643235 3.937564 3.401597 2.175707 8.219591 2.172518 1.094075 8.588516 9.977943 10.861461 10.501614 5.003657 4.987901 5.031798 2.491653 2.535451 0.000000 6.003284 5.045520 6.420421 5.066723 7.516534 4.875532 5.779730 2.697947 2.426509 3.432051 4.677608 3.732493 4.690878 4.509133 4.145036 4.252996 5.515779 5.915637 2.188775 6.732924 6.881821 1.090398 2.182986 3.425929 3.878678 5.436266 5.399222 3.345615 6.414059 7.679876 7.930962 0.000000 8.098359 6.537858 8.408887 6.889448 9.591731 2.452668 3.992428 4.637328 4.866343 3.934423 2.711128 6.195075 6.924668 7.060286 5.997061 6.742024 7.926616 8.462720 3.433671 9.208822 9.428408 2.185562 1.092955 2.175042 3.438368 7.640020 7.614229 5.755405 8.915227 10.105940 10.482315 2.552984 0.000000 10.809854 4.533272 11.072225 10.017156 12.305413 4.014557 2.482490 4.456045 5.705355 2.095598 2.733197 6.680177 6.423798 8.074620 4.914600 8.527648 9.918678 9.168832 3.310533 10.853496 10.490119 3.882949 3.445666 2.185216 1.093548 6.941037 6.975032 7.929918 9.099483 11.919706 11.340758 4.971811 4.347845 0.000000 2.363795 10.104359 1.001676 3.059160 3.043247 11.091943 12.442865 8.064653 6.725922 9.916089 11.268561 6.702400 8.095930 5.653757 8.890339 4.403270 3.660550 6.155369 8.603406 4.388946 5.628379 7.975145 8.890324 10.198527 10.628189 8.237546 8.673545 4.347017 7.198784 4.306444 6.385386 6.956787 8.746015 11.683067 0.000000 0.3343086 0.0827346 0.0675695 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= 258 258 258 258 258 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 15225 NPrTT= 79160 LenC2= 11653 LenP2D= 36353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.18D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 259 259 259 259 259 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1605.15613018472 -1604.89067819968 0.265451985046 -1605.72632412250 -0.835645922820 -1605.77474200418 -0.048417881683 -1605.93018307672 -0.155441072537 -1605.96778241714 -0.037599340422 -1605.97612349529 -0.008341078157 -1605.98018328882 -0.004059793523 -1605.98107447023 -0.000891181412 -1605.98112003231 -0.000045562079 -1605.98112337092 -0.000003338615 -1605.98084612384 0.000277247084 -1605.98084571382 0.000000410018 -1605.98084650161 -0.000000787790 -1605.98084653775 -0.000000036140 -1605.98084668068 -0.000000142924 -1605.98084669847 -0.000000017797 -1605.98084669961 -0.000000001137 -1605.98084669966 -0.000000000046 -1605.98084669970 -0.000000000045 -1605.98084670 20 1.602097198591e+03 -8.129828539847e+03 2.741195931004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114859. IVT= 253808 IEndB= 253808 NGot= 939524096 MDV= 187267918 LenX= 187267918 LenY= 187190193 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.40173992e+00 1.72135681e+00 -3.64171157e-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 35 16 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.017176937 0.076333242 -0.076924133 0.055844597 0.058038913 -0.007723052 -0.009545792 0.030646935 -0.055012580 0.150639623 -0.121428247 0.046634628 -0.176908048 -0.023298634 0.087166988 -0.003889071 -0.098408313 0.012138367 0.080376437 0.055318719 -0.009854871 0.007042560 -0.000029539 -0.000682722 -0.006816026 -0.015196430 0.001065977 -0.013052083 0.000894713 0.000426321 -0.060185304 0.033828277 -0.001792814 0.000721490 0.012732203 -0.001071499 -0.009309273 0.001975437 0.000442187 0.010835251 -0.002967414 0.000908069 -0.045617465 -0.055227550 0.007414317 0.007252120 -0.014988034 -0.002041882 0.020264835 0.057307644 0.003151287 0.001891986 0.007953108 -0.000938414 0.008988283 0.012455708 -0.001756727 -0.019330339 -0.002492836 0.000725866 -0.005787236 0.005456044 0.001480537 -0.018611279 0.002526395 0.000392414 0.010696689 -0.012767434 0.001105773 -0.011836323 0.010733001 -0.000815192 0.008948923 0.000362084 -0.000387056 0.001940436 -0.001184670 0.001798665 0.002355554 -0.001074835 -0.001272916 -0.001894804 0.002761297 0.000209792 0.000889577 0.002095479 0.000039562 0.001834434 -0.001101356 -0.000160509 -0.001592555 0.000908632 0.000211195 0.000385427 0.001957395 -0.000224553 0.000433202 0.002938572 -0.000376563 -0.005540151 -0.004565144 0.000769775 0.001397386 -0.022493360 -0.005046232 0.176908048 0.036297697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1606.07647638981 -1606.07649076272 -0.000014372908 -1606.07648901516 0.000001747559 -1606.07649100007 -0.000001984904 -1606.07649098728 0.000000012790 -1606.07649102263 -0.000000035354 -1606.07649102439 -0.000000001759 -1606.07649102486 -0.000000000467 -1606.07649102496 -0.000000000102 -1606.07649102492 0.000000000035 -1606.07649102 10 1.599786885923e+03 -8.043978988680e+03 2.700147686905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114859. IVT= 253808 IEndB= 253808 NGot= 939524096 MDV= 187267918 LenX= 187267918 LenY= 187190193 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.339123 -18.820614 -18.807758 -18.807722 -18.803250 -18.803163 -18.790087 -14.220117 -14.117355 -14.087482 -14.037427 -10.053538 -10.026152 -10.002702 -9.996982 -9.990108 -9.980997 -9.979977 -9.969408 -9.968922 -9.966101 -9.965820 -9.964045 -9.963772 -9.953790 -7.929667 -5.949251 -5.948382 -5.946755 -1.116931 -1.022338 -1.021780 -0.982075 -0.961705 -0.936304 -0.919475 -0.919364 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-0.4951834 @ -0.000001024 0.000161171 0.000037617 0.000018671 0.000013080 -0.000002425 -0.000020301 -0.000006963 -0.000021707 0.000018759 -0.000030966 0.000017577 0.000019966 -0.000017736 -0.000006194 -0.000014371 -0.000043265 -0.000000238 0.000036774 0.000035134 -0.000007212 -0.000025659 -0.000022447 -0.000001108 0.000023168 0.000005774 0.000009298 -0.000009118 0.000003288 0.000000540 0.000007062 -0.000008870 0.000011377 -0.000001700 0.000022757 -0.000020199 -0.000000171 -0.000020764 0.000023213 -0.000005854 -0.000023200 -0.000011410 -0.000025639 -0.000000939 -0.000005198 -0.000017680 0.000048466 0.000029880 -0.000020770 -0.000137984 -0.000013232 -0.000000239 0.000001742 0.000002577 -0.000001754 -0.000003468 -0.000022369 0.000025736 0.000040941 -0.000002250 0.000004575 -0.000017663 -0.000003045 0.000011911 0.000004701 0.000004169 0.000032267 -0.000015959 0.000001231 -0.000088968 0.000050625 -0.000005880 0.000030698 -0.000029399 0.000012373 0.000003237 0.000002355 -0.000008977 -0.000002565 0.000003860 -0.000002968 0.000003320 -0.000006628 -0.000000423 -0.000000642 -0.000002793 -0.000000735 -0.000002219 -0.000001464 0.000001016 0.000001358 -0.000000702 -0.000003774 -0.000004540 -0.000000503 0.000001638 -0.000005977 -0.000002573 0.000001689 0.000010490 0.000005813 -0.000005250 0.000001201 -0.000005420 -0.000009599 352.2379999999998 AuxInfo=1/0/N:21,18,20,23,22,16,13,25,14,24,17,12,19,15,10,9,8,11,2,6,7,3,4,5,1/E:(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.1,20.1,21.1,23.1,24.1/rA:35SO1OO1O1O1O1NN2N2NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;;;;s8;;s6s7;s9;s12;s12;s2s8s13;s14;s1s16;s14;s8s10;s17;s18s20;s19;s22;s11s23;s10s24;s13;s13;s16;s18;s20;s21;s22;s23;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000291838 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H10N4O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.2379999999998 0 1 AuxInfo=1/0/N:21,18,20,23,22,16,13,25,14,24,17,12,19,15,10,9,8,11,2,6,7,3,4,5,1/E:(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.1,20.1,21.1,23.1,24.1/rA:35SO1OO1O1O1O1NN2N2NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;;;;s8;;s6s7;s9;s12;s12;s2s8s13;s14;s1s16;s14;s8s10;s17;s18s20;s19;s22;s11s23;s10s24;s13;s13;s16;s18;s20;s21;s22;s23;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20258.inp" -scrdir="/scratch/" chk=000291838-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291838 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 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000168 0.000036 0.042033 0.010895 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.445784e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2137.9679477591 278 652 278 93 93 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.2379999999998 AuxInfo=1/0/N:21,18,20,23,22,16,13,25,14,24,17,12,19,15,10,9,8,11,2,6,7,3,4,5,1/E:(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.1,20.1,21.1,23.1,24.1/rA:35SO1OO1O1O1O1NN2N2NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;;;;s8;;s6s7;s9;s12;s12;s2s8s13;s14;s1s16;s14;s8s10;s17;s18s20;s19;s22;s11s23;s10s24;s13;s13;s16;s18;s20;s21;s22;s23;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.874130 0.000000 1.856188 9.230988 0.000000 1.616761 8.710414 2.829536 0.000000 1.617158 10.151080 2.826632 2.812834 0.000000 10.546592 7.704779 10.791036 9.312921 12.037461 0.000000 11.764466 6.915123 11.998978 10.709411 13.281048 2.286011 0.000000 6.881742 2.425164 7.273318 6.494900 8.285527 6.368823 6.309132 0.000000 5.467320 3.585269 5.919050 5.154646 6.871751 6.962848 7.299240 1.418097 0.000000 8.918433 2.920407 9.229634 8.271905 10.387012 4.792762 4.145496 2.361107 3.647408 0.000000 10.609158 6.668501 10.860975 9.501383 12.122069 1.293174 1.291939 5.631838 6.444836 3.759287 0.000000 5.315062 3.606631 5.789471 5.379561 6.559582 8.267470 8.474043 2.225782 1.329105 4.584682 7.692263 0.000000 6.738369 2.503855 7.155319 6.877661 7.892374 8.718665 8.525296 2.351064 2.363189 4.404427 7.945212 1.509771 0.000000 4.139650 5.012783 4.695685 4.539774 5.249840 9.301856 9.736722 3.631051 2.437705 5.985508 8.861508 1.467441 2.655422 0.000000 7.633435 1.241662 8.016431 7.485917 8.923125 7.515378 7.099742 1.450533 2.385281 2.954934 6.628207 2.389372 1.540074 3.826127 0.000000 2.811542 6.093048 3.502250 3.135274 4.094910 9.122383 9.886908 4.275745 2.875734 6.504949 8.877818 2.507621 3.932332 1.424338 4.857940 0.000000 1.879073 7.370947 2.754488 2.870192 2.868223 10.347468 11.224568 5.660335 4.267939 7.899863 10.180494 3.765014 5.068513 2.413659 6.152099 1.394957 0.000000 4.642727 5.590472 5.163362 5.412794 5.409169 10.667451 10.981379 4.727352 3.725472 7.075398 10.167757 2.511948 3.086714 1.422227 4.544385 2.452738 2.763775 0.000000 7.566053 3.132927 7.921148 6.910964 9.041331 4.972336 4.934896 1.416171 2.423333 1.363448 4.216539 3.539812 3.752445 4.843927 2.597861 5.218806 6.609876 6.049451 0.000000 2.821576 7.816886 3.494960 4.110764 3.142740 11.601249 12.337341 6.453953 5.149481 8.783465 11.351184 4.329032 5.357021 2.861617 6.664651 2.481598 1.406074 2.450195 7.566024 0.000000 4.131075 7.001670 4.675599 5.244195 4.535267 11.727698 12.204105 6.034870 4.904938 8.394873 11.324303 3.810597 4.497934 2.468168 5.946962 2.843506 2.402789 1.411237 7.299947 1.412719 0.000000 7.051548 4.535646 7.417878 6.153739 8.563319 4.182885 4.791480 2.460491 2.783901 2.460329 3.773366 4.099511 4.740671 5.132937 3.855499 5.112445 6.436702 6.486113 1.425808 7.580475 7.579632 0.000000 8.121172 5.482106 8.439337 7.059846 9.635046 2.782281 3.654775 3.722796 4.185302 2.841857 2.500394 5.497848 6.059275 6.523231 5.017042 6.416021 7.696059 7.885290 2.422741 8.896061 8.958723 1.402005 0.000000 9.424540 5.334611 9.708605 8.426562 10.940685 2.370849 2.371512 4.158766 4.996117 2.423243 1.473983 6.226991 6.479022 7.424553 5.192970 7.519999 8.854001 8.712101 2.743010 9.977116 9.891596 2.420065 1.414976 0.000000 9.744339 4.195895 10.028608 8.928479 11.244868 3.656179 2.789703 3.602632 4.751555 1.355801 2.503028 5.816522 5.747842 7.162988 4.310349 7.525165 8.909457 8.326081 2.329050 9.893205 9.608547 2.789496 2.450035 1.414095 0.000000 7.094235 2.861673 7.277479 7.414503 8.222455 9.384399 9.106163 3.108078 3.125564 4.995566 8.579404 2.196684 1.104996 3.034471 2.178957 4.356058 5.363113 3.154811 4.454244 5.484941 4.503650 5.472919 6.765266 7.129570 6.334714 0.000000 7.095860 2.851903 7.717441 7.284267 8.091952 9.376020 9.120767 3.112651 3.127358 5.023095 8.582254 2.197286 1.104899 3.034461 2.177630 4.363712 5.367509 3.144890 4.457379 5.481923 4.493291 5.453253 6.749758 7.132059 6.356278 1.778756 0.000000 2.932530 6.086510 3.582224 2.691398 4.413040 8.170060 9.086306 3.966532 2.565623 5.996655 8.016484 2.740043 4.249674 2.193846 4.850949 1.094354 2.178312 3.451333 4.652856 3.468466 3.937731 4.299993 5.525736 6.716894 6.883462 4.788662 4.797616 0.000000 5.737967 5.140981 6.200646 6.472843 6.464687 10.994936 11.085689 4.777688 4.057037 7.037965 10.378093 2.732920 2.720687 2.183274 4.259767 3.446706 3.859040 1.095297 6.174918 3.435311 2.166921 6.831759 8.229381 8.905580 8.350378 2.602089 2.581003 4.361322 0.000000 2.931569 8.902818 3.555632 4.418588 2.693383 12.524765 13.348052 7.536983 6.215392 9.857350 12.331950 5.422741 6.432585 3.955325 7.756660 3.461375 2.180456 3.454250 8.622985 1.094149 2.199461 8.571158 9.857140 10.981094 10.946727 6.522288 6.514700 4.355408 4.354324 0.000000 4.993861 7.604099 5.468679 6.216498 5.137599 12.754904 13.147330 6.902919 5.865550 9.248676 12.308157 4.686161 5.130124 3.456207 6.643235 3.937564 3.401597 2.175707 8.219590 2.172519 1.094075 8.588516 9.977943 10.861461 10.501614 5.003656 4.987901 5.031798 2.491653 2.535452 0.000000 6.003284 5.045521 6.420420 5.066723 7.516533 4.875532 5.779731 2.697947 2.426509 3.432050 4.677609 3.732492 4.690877 4.509133 4.145036 4.252996 5.515779 5.915637 2.188774 6.732924 6.881820 1.090399 2.182987 3.425929 3.878678 5.436266 5.399222 3.345614 6.414059 7.679876 7.930961 0.000000 8.098359 6.537858 8.408887 6.889448 9.591731 2.452668 3.992428 4.637328 4.866342 3.934422 2.711128 6.195074 6.924668 7.060285 5.997061 6.742024 7.926616 8.462720 3.433670 9.208822 9.428407 2.185561 1.092955 2.175041 3.438367 7.640020 7.614229 5.755404 8.915227 10.105940 10.482315 2.552984 0.000000 10.809854 4.533272 11.072225 10.017156 12.305412 4.014558 2.482491 4.456045 5.705354 2.095598 2.733197 6.680177 6.423799 8.074620 4.914600 8.527647 9.918679 9.168832 3.310533 10.853496 10.490119 3.882949 3.445667 2.185217 1.093548 6.941038 6.975033 7.929918 9.099483 11.919707 11.340758 4.971812 4.347845 0.000000 2.363795 10.104359 1.001676 3.059159 3.043247 11.091942 12.442865 8.064654 6.725922 9.916088 11.268561 6.702400 8.095929 5.653757 8.890339 4.403270 3.660550 6.155370 8.603405 4.388946 5.628379 7.975145 8.890323 10.198526 10.628188 8.237546 8.673545 4.347018 7.198785 4.306444 6.385387 6.956787 8.746015 11.683067 0.000000 C14H10N4O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.2379999999998 AuxInfo=1/0/N:21,18,20,23,22,16,13,25,14,24,17,12,19,15,10,9,8,11,2,6,7,3,4,5,1/E:(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.1,20.1,21.1,23.1,24.1/rA:35SO1OO1O1O1O1NN2N2NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;;;;s8;;s6s7;s9;s12;s12;s2s8s13;s14;s1s16;s14;s8s10;s17;s18s20;s19;s22;s11s23;s10s24;s13;s13;s16;s18;s20;s21;s22;s23;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3343086 0.0827346 0.0675695 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= 15225 NPrTT= 79160 LenC2= 11653 LenP2D= 36353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.18D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 259 259 259 259 259 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1605.16736364545 -1604.18336939556 0.983994249897 -1604.94068251461 -0.757313119054 -1602.34572201724 2.594960497366 -1605.77992261916 -3.434200601917 -1605.70590249790 0.074020121265 -1605.85906047051 -0.153157972618 -1606.06234470831 -0.203284237795 -1606.05610396436 0.006240743951 -1606.06665354383 -0.010549579477 -1606.07581181149 -0.009158267652 -1606.07625546722 -0.000443655732 -1606.07640314793 -0.000147680712 -1606.07641487638 -0.000011728451 -1606.07648241030 -0.000067533914 -1606.07648114689 0.000001263406 -1606.07648272752 -0.000001580635 -1606.07648252506 0.000000202464 -1606.07648274379 -0.000000218727 -1606.07648286867 -0.000000124884 -1606.07648287111 -0.000000002436 -1606.07648287149 -0.000000000382 -1606.07648287158 -0.000000000090 -1606.07648287159 -0.000000000016 -1606.07648287 24 1.599786981893e+03 -8.043979208034e+03 2.700147795511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115311. IVT= 254260 IEndB= 254260 NGot= 939524096 MDV= 187267466 LenX= 187267466 LenY= 187189741 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= 38781 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762871780. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 1.48D+03 2.57D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 8.45D+02 6.99D+00. 105 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 2.56D+00 2.52D-01. 105 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 5.92D-03 1.21D-02. 102 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.99D-06 1.47D-04. 37 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.76D-10 1.42D-06. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 4.58D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.72D-14 Solved reduced A of dimension 562 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 436.298 37.458 274.665 -3.029 2.649 106.264 862.157 84.233 633.105 -16.342 27.384 215.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3480.900S 2018-04-10T18:04:56.000+02:00 -88.33912 -18.82061 -18.80776 -18.80773 -18.80325 -18.80316 -18.79008 -14.22012 -14.11736 -14.08749 -14.03743 -10.05353 -10.02615 -10.00271 -9.99698 -9.99011 -9.98100 -9.97998 -9.96940 -9.96892 -9.96610 -9.96582 -9.96405 -9.96377 -9.95379 -7.92966 -5.94925 -5.94838 -5.94675 -1.11693 -1.02234 -1.02178 -0.98207 -0.96171 -0.93630 -0.91947 -0.91936 -0.85201 -0.82819 -0.79320 -0.76123 -0.75551 -0.74348 -0.73534 -0.67904 -0.67042 -0.63665 -0.62927 -0.59690 -0.59127 -0.56968 -0.55219 -0.52208 -0.50820 -0.49864 -0.49832 -0.48732 -0.48372 -0.47769 -0.47481 -0.46253 -0.45341 -0.44615 -0.44058 -0.43554 -0.43261 -0.42775 -0.42316 -0.40998 -0.39855 -0.39568 -0.39083 -0.38659 -0.37694 -0.37477 -0.36768 -0.36171 -0.31425 -0.30430 -0.30351 -0.29967 -0.29596 -0.28953 -0.28118 -0.27965 -0.27627 -0.27417 -0.26992 -0.26451 -0.25758 -0.24635 -0.23569 -0.22761 -0.14956 -0.14010 -0.13430 -0.10815 -0.09667 -0.08711 -0.06827 -0.05060 -0.02872 -0.02168 -0.00395 0.03182 0.03510 0.04405 0.04941 0.05626 0.06273 0.06915 0.07770 0.09281 0.10047 0.11078 0.11342 0.12450 0.13543 0.13827 0.14372 0.15322 0.15725 0.15959 0.16801 0.17817 0.18230 0.18729 0.18985 0.20135 0.21712 0.21919 0.22366 0.22872 0.24981 0.25255 0.25480 0.26432 0.26506 0.27245 0.27707 0.28025 0.29441 0.29593 0.29906 0.30703 0.30883 0.30936 0.32089 0.32444 0.32965 0.33603 0.34233 0.35076 0.35706 0.36274 0.36411 0.36722 0.37492 0.38074 0.38291 0.38888 0.39903 0.41559 0.41906 0.42211 0.42696 0.43892 0.44882 0.46153 0.47081 0.47825 0.49097 0.49855 0.51587 0.51793 0.51887 0.52500 0.54630 0.54856 0.55713 0.56110 0.56326 0.57387 0.57661 0.57857 0.59154 0.60257 0.60648 0.61219 0.62058 0.62225 0.63996 0.64697 0.64989 0.67284 0.67806 0.68823 0.70158 0.71232 0.71651 0.73216 0.74112 0.75348 0.76574 0.77011 0.77590 0.78497 0.79638 0.81172 0.82358 0.82767 0.84336 0.85161 0.87078 0.89166 0.90046 0.91077 0.92584 0.93433 0.94031 0.95389 0.96598 0.99988 1.00857 1.03928 1.05254 1.05794 1.06591 1.08726 1.11998 1.13359 1.15386 1.19068 1.23974 1.25556 1.28147 1.29892 1.33578 1.36271 1.36626 1.37611 1.41423 1.42956 1.47549 1.51802 1.53690 1.57141 1.65474 1.73048 4.98916 5.03001 5.06338 7.29605 22.24993 22.27750 22.41793 22.46514 22.47351 22.50046 22.53829 22.57307 22.59197 22.59777 22.65045 22.67224 22.70013 22.73586 31.33678 31.43562 31.51006 31.52322 41.33591 41.39071 41.42945 41.44090 41.50911 41.54205 191.52909 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H 0.988252 -0.130522 -0.566239 -0.495343 -0.495368 -0.207426 -0.203159 -0.245001 -0.053550 0.004965 0.031168 0.128292 -0.663524 0.363056 0.184619 -0.344001 -0.058168 -0.348531 0.178870 -0.234611 -0.215870 -0.278420 -0.251830 0.363107 -0.413204 0.291353 0.290622 0.311017 0.249944 0.292302 0.251295 0.290887 0.297421 0.300078 0.387521 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O O O N N N N C C C C C C C C C C C C C C 0.988252 -0.130522 -0.178718 -0.495343 -0.495368 -0.207426 -0.203159 -0.245001 -0.053550 0.004965 0.031168 0.128292 -0.081550 0.363056 0.184619 -0.032984 -0.058168 -0.098588 0.178870 0.057692 0.035425 0.012467 0.045591 0.363107 -0.113126 0.00000 2.78465629e+00 1.85707752e+00 4.99275563e-01 4.36298321e+02 3.74576669e+01 2.74665219e+02 -3.02862151e+00 2.64923869e+00 1.06263502e+02 -2.0294 -0.0008 0.0013 0.0015 1.9175 3.2089 16.3143 19.9335 28.8914 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3027 19.8871 28.8772 33.6454 46.0896 61.0842 81.3245 93.8638 104.3947 135.9522 148.4593 175.0525 185.6177 202.7976 217.9133 225.4774 234.1624 268.5838 278.2693 301.4726 328.9946 344.1362 355.4929 383.7219 411.3165 413.9224 428.5946 439.1445 460.3355 502.5352 504.5767 506.9846 540.9332 582.9251 588.0113 606.0230 618.0964 633.1674 669.3496 676.1232 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