Gaussian 09 GINC-KIMIK2035 CBGUSER 000168962 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.2681999999998 0 1 AuxInfo=1/0/N:19,21,20,22,15,17,16,18,13,14,11,12,9,10,3,5,6,4,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,18)(16,17,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1,19.1,20.1/rA:32SSOOO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s1;s2;s9;s10;s11;s12;s11;s12;s13s15;s14s16;s13s17;s14s18;s15;s16;s17;s18;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28532.inp" -scrdir="/scratch/" chk=000168962.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000168962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 2 3 4 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 3 5 6 11 4 7 8 12 31 32 10 13 14 15 17 16 18 19 21 20 22 19 23 20 24 21 25 22 26 27 28 29 30 1.6349 1.4557 1.4545 1.7462 1.6349 1.4557 1.4547 1.7462 0.986 0.9861 1.2535 1.3983 1.4054 1.3949 1.3947 1.3948 1.3948 1.3948 1.3949 1.3913 1.3914 1.395 1.0864 1.3949 1.0863 1.3949 1.0864 1.3948 1.0864 1.087 1.0868 1.087 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 9 1 1 15 2 2 16 9 9 19 10 10 20 11 11 19 12 12 20 11 11 21 12 12 22 13 13 15 14 14 16 13 13 17 14 14 18 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 6 11 6 11 11 7 8 12 8 12 12 31 32 13 14 15 17 17 16 18 18 19 21 21 20 22 22 19 23 23 20 24 24 21 25 25 22 26 26 15 27 27 16 28 28 17 29 29 18 30 30 106.9546 108.0901 105.2219 120.6527 107.9863 106.9496 106.9564 108.0833 105.2286 120.651 107.9953 106.9421 115.3822 115.3768 110.0076 109.9916 120.0167 119.9804 120.0029 120.0231 119.9736 120.0033 119.9738 120.0243 120.0019 119.7198 119.775 120.5052 120.0003 121.329 118.6689 120.0002 121.3322 118.666 120.0009 121.2886 118.709 120.0006 121.2762 118.7218 119.9943 120.5394 119.4662 119.7443 120.7089 119.5465 119.9997 120.5285 119.4716 119.7464 120.7112 119.5422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 11 3 3 5 5 6 6 7 8 12 4 4 7 7 8 8 13 10 10 9 9 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 9 9 21 21 9 9 19 19 10 10 22 22 10 10 20 20 11 11 23 23 12 12 24 24 11 11 25 25 12 12 26 26 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 11 11 11 11 11 11 4 4 4 12 12 12 12 12 12 10 13 13 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 31 31 31 15 17 15 17 15 17 32 32 32 16 18 16 18 16 18 14 19 21 20 22 19 23 19 23 21 25 21 25 20 24 20 24 22 26 22 26 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 13 27 13 27 14 28 14 28 13 29 13 29 14 30 14 30 -52.8349 175.8421 61.8428 90.0039 -90.0676 -156.037 23.8915 -24.7893 155.1392 -52.8476 175.8351 61.8441 89.9898 -90.0675 -156.0419 23.9008 -24.7955 155.1472 179.987 90.0021 -90.1008 90.0034 -90.0791 179.9367 -0.5562 0.0082 179.5154 -179.9326 0.5173 -0.0041 -179.5542 179.9368 -0.5412 -0.0059 179.5161 -179.928 0.5065 0.0147 -179.5507 179.9107 0.0651 0.0135 -179.8321 -179.9065 -0.0625 -0.0094 179.8346 179.9118 0.0809 -0.0051 -179.836 -179.903 -0.0746 0.0139 179.8423 -0.0129 179.8343 -179.5331 0.3141 0.0011 179.834 -179.5336 0.2993 0.0047 -179.8409 179.5664 -0.2793 -0.0186 -179.8491 179.5579 -0.2726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65470 LenC2= 9497 LenP2D= 29856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.77D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00235 0.00599 0.01082 0.01674 0.01760 0.01780 0.02086 0.02149 0.02155 0.02157 0.02157 0.02157 0.02158 0.02161 0.02162 0.02167 0.02170 0.02176 0.02190 0.02202 0.02224 0.02249 0.02427 0.08735 0.09562 0.10719 0.10897 0.13310 0.13421 0.14843 0.15842 0.15873 0.15998 0.15998 0.16000 0.16000 0.16002 0.16023 0.16040 0.16119 0.16499 0.19472 0.19753 0.21355 0.22005 0.22083 0.23010 0.23165 0.23605 0.24014 0.24998 0.25000 0.25057 0.25300 0.27343 0.27770 0.29567 0.30859 0.34931 0.35175 0.35193 0.35210 0.35235 0.35237 0.35241 0.35302 0.35561 0.42413 0.42488 0.42561 0.42718 0.45019 0.45814 0.46479 0.46496 0.46522 0.46562 0.46672 0.46932 0.47178 0.48525 0.50078 0.50223 0.53858 0.55531 0.86552 0.92781 0.93457 0.93912 RFO step: Lambda=-1.64021755D-07. 1 2 3 0.00263310 0.00000325 0.00000000 0.00000285 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 3.50906 3.05590 3.05631 3.54403 3.50906 3.05591 3.05632 3.54400 1.89289 1.89289 2.46878 2.71104 2.71094 2.66050 2.65193 2.66050 2.65194 2.69268 2.68316 2.69270 2.68317 2.65602 2.06817 2.65600 2.06817 2.66384 2.06736 2.66382 2.06736 2.06623 2.06625 2.06730 2.06730 1.90003 1.89746 1.65957 2.10875 1.92083 1.92357 1.90007 1.89743 1.65956 2.10876 1.92078 1.92361 1.88197 1.88199 1.99547 1.99522 2.05724 2.05398 2.17186 2.05726 2.05395 2.17187 2.17402 2.00233 2.10683 2.17400 2.00233 2.10685 2.05496 2.10288 2.12525 2.05495 2.10288 2.12526 2.04591 2.10844 2.12874 2.04591 2.10842 2.12875 2.08865 2.07719 2.11733 2.08865 2.07719 2.11734 2.09813 2.06921 2.11584 2.09811 2.06919 2.11587 1.18211 -1.14666 -3.12504 1.55085 -1.60583 -2.77386 0.35265 -0.40549 2.72102 1.18232 -1.14648 -3.12489 1.55080 -1.60577 -2.77388 0.35274 -0.40551 2.72110 -3.13600 0.00173 -3.13644 0.00359 -3.13491 3.12660 -0.00013 0.00121 -3.12553 -3.12604 0.00077 -0.00062 3.12619 3.12659 -0.00020 0.00108 -3.12571 -3.12613 0.00072 -0.00059 3.12625 3.13671 -0.00107 -0.00851 3.13690 -3.13572 0.00151 0.00916 -3.13680 3.13647 -0.00132 -0.00839 3.13701 -3.13561 0.00164 0.00894 -3.13700 0.00334 3.14103 3.12987 -0.01563 0.00339 3.14109 3.12998 -0.01551 -0.00454 3.14153 -3.13117 0.01490 -0.00440 -3.14153 -3.13106 0.01499 -0.00002 0.00001 -0.00005 -0.00003 -0.00002 0.00001 -0.00005 -0.00003 0.00000 0.00000 0.00012 0.00013 0.00019 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00007 0.00004 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00028 0.00000 -0.00008 0.00007 -0.00027 0.00000 -0.00008 0.00007 0.00000 0.00000 0.00009 0.00016 0.00024 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00009 -0.00018 0.00024 -0.00012 0.00004 0.00001 0.00009 -0.00017 0.00024 -0.00013 0.00004 0.00001 -0.00008 -0.00009 -0.00028 -0.00010 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00000 -0.00001 -0.00007 0.00008 0.00000 -0.00007 0.00008 0.00001 0.00007 -0.00008 0.00002 0.00007 -0.00008 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00003 -0.00005 0.00000 0.00005 -0.00005 0.00002 0.00003 -0.00005 0.00006 -0.00001 -0.00004 0.00007 -0.00003 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0.00002 0.00002 -0.00004 0.00013 -0.00009 0.00011 -0.00001 -0.00009 0.00011 -0.00002 -0.00002 -0.00004 0.00006 0.00001 -0.00006 0.00005 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00006 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00140 -0.00143 -0.00134 0.00043 0.00044 0.00047 0.00048 0.00045 0.00046 -0.00139 -0.00142 -0.00132 0.00039 0.00037 0.00043 0.00041 0.00041 0.00038 0.00007 0.00044 -0.00017 -0.00023 -0.00068 0.00010 0.00000 0.00008 -0.00001 -0.00035 0.00012 -0.00034 0.00014 0.00010 0.00001 0.00012 0.00003 -0.00034 0.00015 -0.00036 0.00013 -0.00037 -0.00024 0.00027 0.00040 0.00005 0.00030 -0.00053 -0.00028 -0.00028 -0.00012 0.00020 0.00036 -0.00001 0.00023 -0.00045 -0.00021 -0.00004 -0.00018 0.00006 -0.00008 -0.00003 -0.00020 0.00006 -0.00011 0.00055 0.00029 0.00007 -0.00019 0.00051 0.00027 0.00002 -0.00023 -0.00025 0.00002 -0.00013 -0.00008 -0.00024 0.00002 -0.00013 -0.00007 0.00000 0.00000 0.00018 0.00036 0.00049 0.00002 -0.00001 0.00001 -0.00002 -0.00009 -0.00006 -0.00010 -0.00006 0.00003 0.00000 0.00004 -0.00001 0.00005 0.00001 0.00006 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00009 -0.00019 0.00031 -0.00009 0.00007 -0.00010 0.00008 -0.00019 0.00032 -0.00009 0.00008 -0.00010 -0.00006 -0.00007 -0.00031 0.00003 -0.00015 0.00015 0.00000 -0.00014 0.00015 -0.00002 -0.00003 -0.00012 0.00015 0.00001 -0.00013 0.00012 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00004 -0.00005 0.00001 0.00004 -0.00005 -0.00008 0.00005 0.00003 -0.00007 0.00005 0.00002 -0.00009 0.00008 0.00001 -0.00007 0.00009 -0.00002 -0.00185 -0.00166 -0.00162 -0.00161 -0.00164 -0.00136 -0.00139 -0.00150 -0.00153 -0.00183 -0.00162 -0.00159 -0.00166 -0.00174 -0.00141 -0.00149 -0.00156 -0.00165 0.00007 -0.00110 -0.00135 -0.00177 -0.00186 0.00001 0.00000 0.00004 0.00003 -0.00015 0.00023 -0.00018 0.00019 0.00001 0.00001 0.00010 0.00010 -0.00011 0.00026 -0.00020 0.00017 -0.00011 0.00001 0.00015 0.00027 -0.00006 0.00004 -0.00029 -0.00019 0.00000 0.00014 0.00010 0.00024 -0.00011 0.00000 -0.00020 -0.00010 -0.00003 -0.00015 -0.00001 -0.00013 -0.00005 -0.00019 -0.00004 -0.00018 0.00030 0.00019 -0.00008 -0.00019 0.00025 0.00014 -0.00013 -0.00024 3.50881 3.05592 3.05619 3.54395 3.50881 3.05593 3.05619 3.54393 1.89289 1.89289 2.46895 2.71141 2.71143 2.66051 2.65192 2.66051 2.65192 2.69259 2.68310 2.69260 2.68310 2.65605 2.06817 2.65605 2.06817 2.66388 2.06737 2.66388 2.06737 2.06623 2.06623 2.06728 2.06728 1.90012 1.89726 1.65988 2.10867 1.92090 1.92347 1.90016 1.89724 1.65988 2.10867 1.92086 1.92351 1.88191 1.88193 1.99516 1.99525 2.05709 2.05413 2.17186 2.05713 2.05409 2.17185 2.17399 2.00221 2.10698 2.17401 2.00220 2.10697 2.05497 2.10288 2.12524 2.05497 2.10288 2.12524 2.04592 2.10848 2.12869 2.04592 2.10847 2.12870 2.08857 2.07724 2.11736 2.08857 2.07724 2.11736 2.09804 2.06929 2.11585 2.09804 2.06928 2.11585 1.18026 -1.14832 -3.12666 1.54924 -1.60747 -2.77522 0.35126 -0.40699 2.71948 1.18049 -1.14810 -3.12648 1.54914 -1.60751 -2.77529 0.35124 -0.40707 2.71946 -3.13593 0.00062 -3.13778 0.00182 -3.13677 3.12662 -0.00014 0.00125 -3.12550 -3.12619 0.00100 -0.00080 3.12639 3.12661 -0.00019 0.00118 -3.12561 -3.12624 0.00098 -0.00079 3.12643 3.13660 -0.00106 -0.00836 3.13717 -3.13578 0.00156 0.00886 -3.13699 3.13647 -0.00118 -0.00829 3.13725 -3.13573 0.00163 0.00874 -3.13709 0.00332 3.14088 3.12986 -0.01576 0.00335 3.14090 3.12994 -0.01569 -0.00424 -3.14146 -3.13125 0.01471 -0.00416 -3.14140 -3.13119 0.01475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000026 0.009885 0.002633 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.251940e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 2 3 4 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 3 5 6 11 4 7 8 12 31 32 10 13 14 15 17 16 18 19 21 20 22 19 23 20 24 21 25 22 26 27 28 29 30 1.8569 1.6171 1.6173 1.8754 1.8569 1.6171 1.6173 1.8754 1.0017 1.0017 1.3064 1.4346 1.4346 1.4079 1.4033 1.4079 1.4033 1.4249 1.4199 1.4249 1.4199 1.4055 1.0944 1.4055 1.0944 1.4096 1.094 1.4096 1.094 1.0934 1.0934 1.094 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 9 1 1 15 2 2 16 9 9 19 10 10 20 11 11 19 12 12 20 11 11 21 12 12 22 13 13 15 14 14 16 13 13 17 14 14 18 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 6 11 6 11 11 7 8 12 8 12 12 31 32 13 14 15 17 17 16 18 18 19 21 21 20 22 22 19 23 23 20 24 24 21 25 25 22 26 26 15 27 27 16 28 28 17 29 29 18 30 30 108.8636 108.7163 95.0862 120.8227 110.0555 110.2127 108.8662 108.7147 95.0857 120.8231 110.0523 110.2147 107.8291 107.8303 114.3323 114.3179 117.871 117.6843 124.4384 117.8725 117.6824 124.439 124.5623 114.7248 120.7126 124.5611 114.7251 120.7136 117.7403 120.4863 121.7678 117.7398 120.486 121.7685 117.2218 120.8048 121.9677 117.2221 120.8037 121.9686 119.6709 119.0145 121.3142 119.6706 119.0142 121.3148 120.214 118.5569 121.2287 120.213 118.556 121.2305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 11 3 3 5 5 6 6 7 8 12 4 4 7 7 8 8 13 10 10 9 9 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 9 9 21 21 9 9 19 19 10 10 22 22 10 10 20 20 11 11 23 23 12 12 24 24 11 11 25 25 12 12 26 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 11 11 11 11 11 11 4 4 4 12 12 12 12 12 12 10 13 13 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 31 31 31 15 17 15 17 15 17 32 32 32 16 18 16 18 16 18 14 19 21 20 22 19 23 19 23 21 25 21 25 20 24 20 24 22 26 22 26 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 13 27 13 27 14 28 14 28 13 29 13 29 14 30 14 67.7301 -65.6987 -179.0516 88.8571 -92.0073 -158.9306 20.2051 -23.2328 155.9028 67.7418 -65.6884 -179.0429 88.8544 -92.0038 -158.9314 20.2105 -23.2341 155.9078 -179.6795 0.0989 -179.7047 0.2056 -179.6174 179.1412 -0.0075 0.0692 -179.0795 -179.109 0.0443 -0.0355 179.1178 179.1405 -0.0115 0.062 -179.09 -179.1138 0.041 -0.0337 179.1212 179.7201 -0.0612 -0.4874 179.7313 -179.6634 0.0866 0.5247 -179.7253 179.7065 -0.0754 -0.4806 179.7375 -179.6574 0.0937 0.5122 -179.7367 0.1915 179.9676 179.3286 -0.8953 0.1943 179.9709 179.3347 -0.8886 -0.2603 -180.0036 -179.403 0.8537 -0.2522 -179.9965 -179.3966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.2681999999998 AuxInfo=1/0/N:19,21,20,22,15,17,16,18,13,14,11,12,9,10,3,5,6,4,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,18)(16,17,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1,19.1,20.1/rA:32SSOOO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s1;s2;s9;s10;s11;s12;s11;s12;s13s15;s14s16;s13s17;s14s18;s15;s16;s17;s18;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.354290 0.000000 1.634933 13.022442 0.000000 13.023014 1.634887 13.852806 0.000000 1.455651 12.824951 2.485949 13.419174 0.000000 1.454543 12.798139 2.503107 13.389366 2.528549 0.000000 12.824880 1.455667 13.418485 2.485952 13.196791 13.411742 0.000000 12.797947 1.454670 13.388583 2.503061 13.411638 13.145683 2.528651 0.000000 5.934227 6.471666 6.556699 7.330970 6.531789 6.508645 6.956917 6.929307 0.000000 6.472076 5.934185 7.331266 6.556733 6.957233 6.929691 6.531885 6.508618 1.253529 0.000000 1.746211 10.617380 2.687271 11.322447 2.595762 2.577962 11.090911 11.063787 4.188017 4.765786 0.000000 10.617472 1.746175 11.322044 2.687327 11.091067 11.064022 2.595890 2.577904 4.765405 4.188010 8.884221 0.000000 4.535898 7.850678 5.210648 8.642589 5.173553 5.151260 8.331060 8.303751 1.398330 2.173964 2.789688 6.129952 0.000000 7.857991 4.528746 8.649355 5.203877 8.338307 8.311103 5.166791 5.144419 2.179730 1.405439 6.137149 2.782572 3.440427 0.000000 2.726158 9.997247 3.493343 10.714600 3.847614 2.927300 10.614021 10.294884 3.693526 4.267524 1.394883 8.281425 2.415933 5.585940 0.000000 9.997426 2.726116 10.714363 3.493280 10.614229 10.295212 3.847677 2.927244 4.267271 3.693544 8.281543 1.394766 5.579045 2.409827 7.502867 0.000000 2.725530 9.998334 3.493356 10.716487 2.947060 3.829686 10.322820 10.587935 3.693968 4.268608 1.394718 8.282617 2.416020 5.586895 2.415901 7.883333 0.000000 9.998437 2.725500 10.716143 3.493416 10.322951 10.588151 2.947186 3.829741 4.268218 3.693946 8.282609 1.394830 5.579911 2.409814 7.883240 2.415901 7.505082 0.000000 4.024360 8.625284 4.708376 9.383477 4.981888 4.302920 9.265781 8.902539 2.418600 3.036159 2.416081 6.921291 1.394798 4.276465 1.394962 6.128856 2.789791 6.588729 0.000000 8.625579 4.024252 9.383452 4.708308 9.266065 8.902952 4.981889 4.302803 3.035976 2.418639 6.921537 2.415935 4.269918 1.391310 6.128982 1.394914 6.588933 2.789711 4.767177 0.000000 4.023804 8.626630 4.708292 9.385702 4.324202 4.961001 8.930806 9.239962 2.419333 3.037709 2.415847 6.922797 1.394933 4.277768 2.789665 6.589232 1.394850 6.131299 2.416001 5.345696 0.000000 8.626855 4.023730 9.385554 4.708370 8.931029 9.240264 4.324245 4.960983 3.037359 2.419385 6.922909 2.415889 4.271126 1.391391 6.589257 2.789690 6.131419 1.394789 5.345608 2.416001 4.769896 0.000000 2.892876 10.663565 3.558766 11.359429 4.206536 2.581922 11.370907 10.852515 4.556592 5.079094 2.168336 8.973804 3.391247 6.344501 1.086357 8.075311 3.409104 8.698854 2.140125 6.710409 3.875791 7.449211 0.000000 10.663635 2.892928 11.359057 3.558779 11.371026 10.852763 4.206632 2.581900 5.078778 4.556536 8.973828 2.168236 6.337737 3.385765 8.075206 1.086326 8.698847 3.409111 6.710176 2.140024 7.449090 3.875785 8.535323 0.000000 2.891166 10.665854 3.558462 11.362987 2.596863 4.191532 10.881273 11.346184 4.557624 5.080980 2.167774 8.976205 3.391627 6.346348 3.408880 8.699979 1.086368 8.078799 3.875943 7.449776 2.140469 6.713970 4.321802 9.569375 0.000000 10.666138 2.890880 11.362777 3.558323 10.881615 11.346567 2.596710 4.191373 5.080739 4.557767 8.976352 2.167761 6.339749 3.386211 8.700031 3.408799 8.078982 1.086386 7.449708 3.875886 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2.778198 6.523750 3.415464 3.850919 2.176531 6.270341 2.183673 5.744273 3.950026 5.014687 1.093412 4.334914 3.453060 7.198259 2.550035 6.378473 5.043707 5.109868 0.000000 5.002993 8.814722 5.506390 9.159504 5.144144 6.217194 9.902810 8.997716 2.565787 3.863640 3.409540 7.085334 2.167445 4.740388 3.939258 6.013991 2.186977 7.170799 3.451108 4.693879 1.093966 6.092774 5.033317 6.370315 2.556071 8.197221 4.336057 3.861060 0.000000 8.815664 5.002972 9.160110 5.506235 9.903763 8.998907 5.144052 6.217268 3.863572 2.565754 7.086145 3.409555 4.740779 2.167443 6.014998 3.939280 7.171299 2.186990 4.694751 3.451123 6.093032 1.093969 6.371525 5.033341 8.197635 2.556108 3.862173 4.336069 6.427583 0.000000 2.364419 14.112846 1.001674 14.137455 3.059732 3.041331 14.891398 14.745566 7.518144 8.188921 3.659132 12.262335 6.153450 9.557419 4.381836 11.592800 4.417249 11.777891 5.619198 10.215189 5.647309 10.417983 4.288405 12.226093 4.358096 12.525687 6.385796 9.741595 6.433347 10.105129 0.000000 14.112983 2.364433 14.137440 1.001673 14.891296 14.746064 3.059894 3.041239 8.188960 7.517963 12.262453 3.659116 9.557513 6.153395 11.593360 4.381772 11.777584 4.417211 10.215793 5.619134 10.417630 5.647226 12.226954 4.288273 12.525084 4.358052 9.742624 6.385746 10.104440 6.433241 15.111660 0.000000 1.0909794 0.0558582 0.0547142 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= 228 228 228 228 228 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 12880 NPrTT= 65470 LenC2= 9304 LenP2D= 28957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.61D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1817.32955216691 -1816.61125926444 0.718292902477 -1815.25868477266 1.352574491774 -1817.98389295321 -2.725208180544 -1818.19195059505 -0.208057641844 -1818.26069288086 -0.068742285807 -1818.27398359614 -0.013290715282 -1818.27695564734 -0.002972051201 -1818.27722361244 -0.000267965102 -1818.27732862919 -0.000105016752 -1818.27737924511 -0.000050615917 -1818.27739086050 -0.000011615390 -1818.27739246483 -0.000001604330 -1818.27713640856 0.000256056272 -1818.27713663462 -0.000000226057 -1818.27713663179 0.000000002825 -1818.27713707490 -0.000000443111 -1818.27713709190 -0.000000016997 -1818.27713709212 -0.000000000226 -1818.27713709247 -0.000000000350 -1818.27713709244 0.000000000036 -1818.27713709246 -0.000000000024 -1818.27713709 22 1.815325017591e+03 -8.177503546080e+03 2.595298781034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795318. IVT= 218294 IEndB= 218294 NGot= 939524096 MDV= 398215947 LenX= 398215947 LenY= 398149970 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10858198e-02 1.05506631e+00 2.78463850e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.066861975 0.001278873 -0.037436624 0.066683780 0.001104229 0.037317497 0.031634983 -0.013467898 -0.079669770 -0.031618210 -0.013400032 0.079720222 0.044076629 0.148040634 0.070725734 0.045813907 -0.142068336 0.061950944 -0.044017551 0.148003846 -0.070714950 -0.045726465 -0.141888123 -0.061897098 0.013963472 0.000192102 -0.034582913 -0.018491305 0.000182118 0.034640060 -0.044749725 -0.000090197 -0.012572172 0.044882981 0.000084264 0.012626985 0.027814243 0.000114989 -0.005697250 -0.018509750 0.000070020 0.006206783 0.001716161 -0.011264565 -0.001244181 -0.002090085 -0.011850522 0.001169331 0.002001737 0.010822642 -0.002352041 -0.002492112 0.011260108 0.002262341 0.000868441 -0.011074960 -0.001242798 -0.002805852 -0.012571608 0.001038067 -0.000047590 0.011381461 -0.001505973 -0.001989999 0.012881120 0.001290459 0.005459780 -0.003502048 0.002285420 -0.005545112 -0.003491105 -0.002285528 0.004894209 0.004254401 0.003053330 -0.004942045 0.004227003 -0.003050106 -0.003443035 -0.003808981 -0.000532411 0.003469633 -0.003795972 0.000525180 -0.003526323 0.003850858 -0.000461264 0.003606094 0.003889097 0.000463663 0.001536528 0.005347183 -0.002984563 -0.001565444 0.005289402 0.002953622 0.148040634 0.039082712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1818.45520739639 -1818.45585773923 -0.000650342838 -1818.45584990110 0.000007838124 -1818.45585742017 -0.000007519063 -1818.45586515678 -0.000007736614 -1818.45600751807 -0.000142361287 -1818.45600722685 0.000000291223 -1818.45600746700 -0.000000240153 -1818.45600775223 -0.000000285234 -1818.45600778940 -0.000000037163 -1818.45600779751 -0.000000008114 -1818.45600779815 -0.000000000643 -1818.45600779818 -0.000000000032 -1818.45600779815 0.000000000030 -1818.45600780 14 1.811806518130e+03 -8.001389448574e+03 2.510812056017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795318. IVT= 218294 IEndB= 218294 NGot= 939524096 MDV= 398215947 LenX= 398215947 LenY= 398149970 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 -88.335828 -88.335825 -18.816996 -18.816994 -18.799740 -18.799736 -18.799694 -18.799692 -14.081539 -14.081413 -9.994269 -9.994264 -9.984510 -9.984500 -9.965055 -9.965051 -9.964924 -9.964918 -9.958903 -9.958897 -9.956372 -9.956364 -7.926372 -7.926368 -5.945950 -5.945947 -5.945069 -5.945065 -5.943490 -5.943486 -1.018844 -1.018838 -0.985473 -0.932685 -0.932682 -0.915915 -0.915910 -0.847197 -0.835079 -0.785664 -0.743704 -0.733524 -0.732834 -0.702020 -0.663539 -0.628764 -0.607369 -0.606352 -0.577921 -0.553840 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74108 1.22732 0.97818 1.00474 1.16466 0.53919 1.79838 1.79480 1.79666 0.20899 0.21025 0.20759 0.71666 0.65829 0.71174 0.51010 0.47675 0.25732 0.74108 1.22732 0.97818 1.00474 1.16466 0.53920 1.79838 1.79480 1.79666 0.20899 0.21025 0.20759 0.71666 0.65828 0.71175 0.51011 0.47678 0.25726 1.13266 0.85919 0.96530 0.95904 1.06789 0.93528 1.33362 0.37044 0.36661 0.57640 1.13266 0.85919 0.96530 0.95904 1.06788 0.93521 1.33369 0.37043 0.36656 0.57646 1.13289 0.85884 0.98536 1.01211 1.19299 1.14925 0.91200 0.47294 0.44959 0.32999 1.13289 0.85884 0.98529 1.01252 1.21320 1.13688 0.90378 0.48328 0.44277 0.32611 1.13289 0.85884 0.98536 1.01211 1.19297 1.14816 0.91310 0.47293 0.44901 0.33057 1.13289 0.85884 0.98529 1.01252 1.21325 1.13804 0.90257 0.48331 0.44339 0.32547 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0.91996 0.73518 0.94623 0.04232 0.22094 0.14604 1.17442 0.81402 0.75950 0.55813 0.91996 0.73519 0.94622 0.04229 0.22093 0.14608 0.50559 0.20841 0.50559 0.20841 0.50540 0.20395 0.50540 0.20395 0.50691 0.20286 0.50690 0.20286 0.50909 0.22116 0.50909 0.22116 0.47265 0.14050 0.47265 0.14050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H 0.997320 0.997320 -0.566428 -0.566433 -0.495953 -0.495574 -0.495951 -0.495576 -0.104557 -0.104492 -0.061464 -0.061487 0.190787 0.190718 -0.202384 -0.202404 -0.207496 -0.207465 -0.261027 -0.260968 -0.316725 -0.316737 0.286006 0.286001 0.290649 0.290649 0.290226 0.290233 0.269749 0.269751 0.386857 0.386856 0.00000 5.27183342e-05 -1.08121700e+00 2.28201205e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -2.7482 0.0058 2.7482 -188.1373 -148.8087 -137.9545 0.0045 0.4344 0.0265 -29.8371 9.4915 20.3457 0.0045 0.4344 0.0265 -0.1594 -66.3989 0.1406 0.0031 -300.7856 0.5859 -0.0163 -27.2453 0.0072 -2.3372 -22855.7706 -464.6372 -902.9556 1.5081 596.2983 1.2063 -0.6763 377.2905 -0.2239 -3624.1984 -4133.5549 -265.1711 -0.9236 141.1612 0.3497 0 -1818.4560078 7.44E-9 4.652E-5 -22.183178,7.0566648,15.1265132,0.0033804,0.3229994,0.0196914 C01 [X(C12H10N2O6S2)] 0.0000527 -1.081217 0.002282 @ -0.000042958 -0.000028156 0.000039494 0.000040793 -0.000024728 -0.000040552 0.000008818 0.000022693 0.000026317 -0.000009287 0.000021326 -0.000026296 0.000013291 0.000009777 0.000000792 -0.000016920 -0.000022867 -0.000034082 -0.000013867 0.000008080 -0.000002402 0.000017734 -0.000023100 0.000038135 -0.000068219 -0.000003913 -0.000155276 0.000132345 0.000022624 0.000130368 0.000042375 0.000009351 -0.000020364 -0.000039116 0.000006465 0.000023867 0.000195290 0.000015305 0.000072127 -0.000245112 -0.000000302 -0.000050645 0.000010717 -0.000003156 0.000012317 -0.000015189 -0.000003010 -0.000008009 0.000007125 0.000027391 0.000024217 -0.000015466 0.000029561 -0.000026931 -0.000050448 -0.000001525 -0.000018141 0.000050881 0.000008030 0.000015773 -0.000054630 -0.000022990 -0.000013400 0.000059278 -0.000025188 0.000005596 0.000002827 -0.000001770 0.000000297 -0.000002113 0.000000345 -0.000000113 -0.000003610 -0.000004626 -0.000000852 0.000003113 -0.000006099 0.000000566 0.000000108 -0.000003768 0.000003450 -0.000004673 -0.000005646 0.000004338 0.000006815 -0.000002962 0.000002922 -0.000009400 -0.000001485 -0.000003291 0.000003649 0.000002035 0.000000815 -0.000004150 0.000002309 -0.000001036 332.2681999999998 AuxInfo=1/0/N:19,21,20,22,15,17,16,18,13,14,11,12,9,10,3,5,6,4,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,18)(16,17,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1,19.1,20.1/rA:32SSOOO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s1;s2;s9;s10;s11;s12;s11;s12;s13s15;s14s16;s13s17;s14s18;s15;s16;s17;s18;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000168962 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H10N2O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.2681999999998 0 1 AuxInfo=1/0/N:19,21,20,22,15,17,16,18,13,14,11,12,9,10,3,5,6,4,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,18)(16,17,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1,19.1,20.1/rA:32SSOOO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s1;s2;s9;s10;s11;s12;s11;s12;s13s15;s14s16;s13s17;s14s18;s15;s16;s17;s18;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29699.inp" -scrdir="/scratch/" chk=000168962-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 000168962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 2 2 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 (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| 0.000268 0.000054 0.045538 0.013579 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.799424e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1860.3149012847 256 592 256 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.2681999999998 AuxInfo=1/0/N:19,21,20,22,15,17,16,18,13,14,11,12,9,10,3,5,6,4,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,18)(16,17,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1,19.1,20.1/rA:32SSOOO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s1;s2;s9;s10;s11;s12;s11;s12;s13s15;s14s16;s13s17;s14s18;s15;s16;s17;s18;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.812485 0.000000 1.856913 13.117085 0.000000 13.117247 1.856912 13.160398 0.000000 1.617111 13.541853 2.829293 13.906268 0.000000 1.617330 13.359603 2.826881 13.745149 2.812647 0.000000 13.542032 1.617116 13.906306 2.829343 14.375071 13.917691 0.000000 13.359270 1.617336 13.744659 2.826856 13.917155 14.019808 2.812662 0.000000 6.071906 6.787004 6.518791 7.199024 6.768650 6.823350 7.677519 7.300015 0.000000 6.787353 6.071818 7.198954 6.518607 7.678033 7.300459 6.768491 6.823365 1.306419 0.000000 1.875421 10.942411 2.753690 11.266252 2.865711 2.868609 11.700842 11.488351 4.197127 4.941044 0.000000 10.942463 1.875406 11.266109 2.753667 11.700780 11.488690 2.865648 2.868636 4.940720 4.197054 9.074569 0.000000 4.641530 8.188308 5.161413 8.562304 5.410751 5.413215 9.008466 8.730096 1.434623 2.304199 2.766186 6.327343 0.000000 8.188468 4.641498 8.562183 5.161357 9.008667 8.730423 5.410630 5.413261 2.303965 1.434566 6.327461 2.766169 3.609283 0.000000 2.822756 10.254202 3.486893 10.592587 4.113556 3.153370 10.865890 10.960631 3.792634 4.183873 1.407874 8.380188 2.447152 5.617834 0.000000 10.253869 2.822768 10.592034 3.486860 10.865466 10.960556 4.113525 3.153448 4.183500 3.792567 8.379852 1.407877 5.617530 2.447149 7.878189 0.000000 2.816397 10.473403 3.517581 10.797931 3.131650 4.100717 11.386798 10.850693 3.715596 4.753769 1.403342 8.645855 2.453068 6.003714 2.487189 7.771180 0.000000 10.473872 2.816362 10.798179 3.517500 11.387185 10.851449 3.131540 4.100743 4.753533 3.715536 8.646222 1.403349 6.003810 2.453054 7.771837 2.487204 8.431986 0.000000 4.129992 8.849574 4.666821 9.214417 5.247825 4.537588 9.470140 9.577219 2.531375 2.781308 2.408245 6.976074 1.424907 4.215839 1.405504 6.507459 2.857017 6.378029 0.000000 8.849229 4.129985 9.213819 4.666784 9.469787 9.577074 5.247753 4.537657 2.780936 2.531317 6.975724 2.408236 4.215522 1.424913 6.507372 1.405497 6.377433 2.857022 5.155343 0.000000 4.125004 9.095186 4.689520 9.442675 4.523917 5.236330 10.054453 9.445893 2.403774 3.569184 2.401305 7.284790 1.419865 4.707412 2.845846 6.371322 1.409641 7.157103 2.472444 4.983579 0.000000 9.095765 4.124970 9.442970 4.689405 10.055023 9.446706 4.523801 5.236384 3.569026 2.403735 7.285276 2.401307 4.707618 1.419872 6.372033 2.845867 7.157289 1.409632 4.984228 2.472468 5.943593 0.000000 2.928406 10.898423 3.536635 11.230774 4.419697 2.703876 11.387617 11.704228 4.710963 4.891564 2.177912 9.038827 3.452924 6.313342 1.094429 8.666111 3.465751 8.295176 2.189269 7.332183 3.939677 6.885744 0.000000 10.897818 2.928431 11.229946 3.536561 11.386886 11.703901 4.419712 2.703991 4.891173 4.710905 9.038260 2.177912 6.312918 3.452927 8.665924 1.094429 8.294275 3.465764 7.332133 2.189271 6.884844 3.939700 9.514688 0.000000 2.925183 11.251230 3.595536 11.561820 2.671930 4.403038 12.239960 11.517461 4.597851 5.726174 2.176847 9.460747 3.457227 6.901774 3.468340 8.489536 1.094000 9.350175 3.950521 7.124044 2.194738 8.119197 4.351545 8.910324 0.000000 11.251951 2.925111 11.562337 3.595423 12.240572 11.518509 2.671778 4.403015 5.725980 4.597813 9.461322 2.176841 6.901975 3.457224 8.490412 3.468345 9.350338 1.094001 7.124800 3.950526 8.119129 2.194741 8.911489 4.351542 10.302862 0.000000 5.006202 8.371344 5.468568 8.748669 6.230694 5.160414 8.841619 9.244266 2.778251 2.488275 3.415459 6.524465 2.176521 3.851471 2.183666 6.270794 3.950013 5.745196 1.093403 5.014994 3.453034 4.335836 2.550017 7.198602 5.043694 6.379554 0.000000 8.370603 5.006219 8.747669 5.468561 8.840896 9.243706 6.230645 5.160511 2.487860 2.778197 6.523749 3.415464 3.850919 2.176530 6.270341 2.183673 5.744273 3.950026 5.014687 1.093411 4.334914 3.453059 7.198258 2.550035 6.378473 5.043707 5.109868 0.000000 5.002994 8.814722 5.506390 9.159504 5.144144 6.217194 9.902809 8.997716 2.565787 3.863639 3.409540 7.085334 2.167445 4.740388 3.939258 6.013991 2.186977 7.170799 3.451108 4.693879 1.093967 6.092774 5.033317 6.370314 2.556070 8.197222 4.336057 3.861060 0.000000 8.815664 5.002973 9.160109 5.506236 9.903763 8.998907 5.144052 6.217269 3.863572 2.565755 7.086145 3.409556 4.740780 2.167443 6.014998 3.939280 7.171298 2.186990 4.694751 3.451124 6.093032 1.093969 6.371525 5.033341 8.197635 2.556109 3.862173 4.336069 6.427582 0.000000 2.364419 14.112846 1.001674 14.137455 3.059732 3.041330 14.891398 14.745566 7.518144 8.188920 3.659133 12.262335 6.153450 9.557419 4.381836 11.592801 4.417249 11.777891 5.619198 10.215189 5.647308 10.417983 4.288405 12.226093 4.358096 12.525688 6.385796 9.741596 6.433347 10.105129 0.000000 14.112983 2.364432 14.137440 1.001673 14.891296 14.746064 3.059894 3.041239 8.188960 7.517964 12.262453 3.659116 9.557514 6.153395 11.593361 4.381772 11.777584 4.417212 10.215793 5.619134 10.417630 5.647226 12.226954 4.288274 12.525084 4.358052 9.742625 6.385746 10.104440 6.433241 15.111660 0.000000 C12H10N2O6S2 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 0 332.2681999999998 AuxInfo=1/0/N:19,21,20,22,15,17,16,18,13,14,11,12,9,10,3,5,6,4,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,18)(16,17,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1,19.1,20.1/rA:32SSOOO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s1;s2;s9;s10;s11;s12;s11;s12;s13s15;s14s16;s13s17;s14s18;s15;s16;s17;s18;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0909795 0.0558582 0.0547142 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= 12880 NPrTT= 65470 LenC2= 9304 LenP2D= 28957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.61D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1817.42087209911 -1817.58148596951 -0.160613870403 -1812.55122039130 5.030265578205 -1817.88579590689 -5.334575515586 -1816.89547145626 0.990324450627 -1818.41027662701 -1.514805170743 -1818.41669928429 -0.006422657288 -1818.45244406347 -0.035744779176 -1818.45505450344 -0.002610439970 -1818.45558074476 -0.000526241315 -1818.45573631622 -0.000155571468 -1818.45575548168 -0.000019165459 -1818.45576544432 -0.000009962638 -1818.45602941316 -0.000263968840 -1818.45601553776 0.000013875400 -1818.45603004699 -0.000014509230 -1818.45603059821 -0.000000551221 -1818.45603063908 -0.000000040866 -1818.45603069016 -0.000000051084 -1818.45603069410 -0.000000003941 -1818.45603069491 -0.000000000802 -1818.45603069502 -0.000000000118 -1818.45603069498 0.000000000040 -1818.45603069 23 1.811806553792e+03 -8.001389567796e+03 2.510812082025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795734. IVT= 218710 IEndB= 218710 NGot= 939524096 MDV= 398215531 LenX= 398215531 LenY= 398149554 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= 32896 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549586920. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.49D-14 1.01D-09 XBig12= 1.55D+03 3.41D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.49D-14 1.01D-09 XBig12= 4.72D+02 4.14D+00. 96 vectors produced by pass 2 Test12= 1.49D-14 1.01D-09 XBig12= 1.92D+00 2.10D-01. 96 vectors produced by pass 3 Test12= 1.49D-14 1.01D-09 XBig12= 3.46D-03 5.91D-03. 94 vectors produced by pass 4 Test12= 1.49D-14 1.01D-09 XBig12= 1.58D-06 1.15D-04. 25 vectors produced by pass 5 Test12= 1.49D-14 1.01D-09 XBig12= 2.40D-10 1.54D-06. 3 vectors produced by pass 6 Test12= 1.49D-14 1.01D-09 XBig12= 5.34D-14 1.91D-08. 1 vectors produced by pass 7 Test12= 1.49D-14 1.01D-09 XBig12= 1.58D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 507 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 505.845 -10.210 197.708 -0.002 0.001 118.794 827.888 -60.895 571.864 -0.023 0.011 278.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2309.600S Fri Sep 8 09:52:24 2017 -88.33583 -88.33582 -18.81700 -18.81700 -18.79974 -18.79974 -18.79969 -18.79969 -14.08154 -14.08141 -9.99427 -9.99426 -9.98451 -9.98450 -9.96505 -9.96505 -9.96492 -9.96492 -9.95890 -9.95890 -9.95637 -9.95636 -7.92637 -7.92637 -5.94595 -5.94594 -5.94507 -5.94506 -5.94349 -5.94349 -1.01884 -1.01884 -0.98547 -0.93269 -0.93268 -0.91592 -0.91591 -0.84720 -0.83508 -0.78566 -0.74370 -0.73352 -0.73283 -0.70202 -0.66354 -0.62876 -0.60737 -0.60635 -0.57792 -0.55384 -0.52528 -0.51117 -0.49882 -0.49038 -0.48555 -0.47558 -0.45914 -0.44202 -0.44007 -0.43126 -0.42979 -0.42768 -0.42412 -0.42336 -0.41510 -0.39714 -0.38645 -0.38071 -0.37698 -0.36580 -0.36287 -0.35560 -0.34862 -0.30661 -0.30082 -0.30078 -0.29044 -0.28876 -0.28051 -0.28017 -0.27990 -0.27786 -0.27256 -0.27252 -0.26104 -0.26102 -0.25747 -0.22087 -0.16571 -0.13536 -0.13300 -0.09797 -0.09042 -0.08695 -0.07972 -0.05166 -0.03944 -0.01973 -0.01758 -0.00070 -0.00064 0.03729 0.03738 0.05665 0.06568 0.06984 0.07501 0.11321 0.11549 0.12174 0.12183 0.12770 0.12844 0.13148 0.16191 0.16925 0.17631 0.18348 0.20011 0.22057 0.23404 0.23940 0.24218 0.24856 0.27583 0.27932 0.28787 0.29154 0.29506 0.29752 0.30021 0.30492 0.31373 0.31612 0.32198 0.33315 0.33978 0.34452 0.35332 0.35602 0.36133 0.36353 0.37050 0.37295 0.37401 0.37798 0.39025 0.39029 0.40075 0.40683 0.41251 0.41346 0.42372 0.44540 0.44722 0.46419 0.49137 0.49630 0.49737 0.49961 0.51653 0.55465 0.55733 0.56987 0.57183 0.57223 0.57928 0.58400 0.58634 0.59135 0.59611 0.60418 0.60764 0.60925 0.61359 0.62958 0.63216 0.65819 0.68341 0.68879 0.70587 0.71483 0.72926 0.74170 0.74811 0.75496 0.77503 0.77755 0.78079 0.78936 0.79126 0.81126 0.81229 0.81871 0.85224 0.85391 0.89522 0.90071 0.91667 0.92725 0.94695 0.95696 0.97172 0.98268 0.99302 1.00687 1.00783 1.02266 1.05263 1.06669 1.14167 1.15188 1.18999 1.20285 1.27877 1.28019 1.29005 1.30405 1.36526 1.36996 1.42144 1.42716 1.44406 1.50151 1.57731 1.58216 4.99057 4.99082 5.03169 5.03231 5.06407 5.06455 7.27893 7.29032 22.22831 22.23456 22.48198 22.49593 22.52198 22.52632 22.57947 22.58259 22.65780 22.66168 22.72594 22.72656 31.43803 31.55433 41.33880 41.33900 41.39347 41.39483 41.43247 41.43253 191.50963 191.52298 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H 0.997359 0.997359 -0.566421 -0.566426 -0.495952 -0.495578 -0.495950 -0.495580 -0.104544 -0.104478 -0.061624 -0.061647 0.190788 0.190718 -0.202340 -0.202356 -0.207388 -0.207360 -0.261051 -0.260992 -0.316704 -0.316716 0.285991 0.285986 0.290631 0.290631 0.290219 0.290226 0.269741 0.269743 0.386856 0.386856 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 S S O O O O O O N N C C C C C C C C C C C C 0.997359 0.997359 -0.179565 -0.179571 -0.495952 -0.495578 -0.495950 -0.495580 -0.104544 -0.104478 -0.061624 -0.061647 0.190788 0.190718 0.083651 0.083629 0.083243 0.083271 0.029168 0.029234 -0.046963 -0.046973 0.00000 8.58523757e-05 1.25995012e-04 1.08119655e+00 5.05844529e+02 -1.02097229e+01 1.97708434e+02 -2.20987205e-03 6.34205847e-04 1.18793757e+02 -1.7373 -0.0014 0.0009 0.0016 5.4977 10.2241 17.8994 22.0972 35.3646 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 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 17.8948 22.0945 35.3175 39.8355 42.1730 54.3883 101.5099 106.2816 127.8415 131.7073 143.1985 172.1644 175.3728 197.8772 210.7128 230.4147 234.2763 274.7370 285.0316 302.3822 310.3647 333.2739 354.1217 363.8995 378.5487 394.0388 413.3729 416.2519 417.4797 455.5911 502.1215 519.5685 538.3031 552.3316 572.5360 600.4279 610.2614 620.2599 690.7008 726.4404 746.6362 805.5630 835.3388 835.7079 847.7255 849.6011 860.6289 874.1156 894.2743 969.0461 969.0923 985.5060 987.1953 988.9783 989.3303 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