Gaussian 09 GINC-KIMIK2032 CBGUSER 000269584 EM64L-G09RevD.01 27-Feb-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 292.2323999999998 0 1 AuxInfo=1/0/N:14,15,18,19,10,21,17,11,16,13,20,12,9,8,7,6,5,4,2,3,1/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,19.1,20.1/rA:33SO1O1NN2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s4;s10;s4s6;s5s12;s11;s11;s1;s4s5;s14s16;s15s16;s7s9s13;s6s7;s10;s10;s14;s15;s17;s18;s19;s21;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25985.inp" -scrdir="/scratch/" chk=000269584.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 000269584 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 32 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 16 16 17 18 19 21 2 3 8 16 10 12 17 13 17 12 21 20 21 30 31 20 32 33 11 22 23 14 15 13 20 18 24 19 25 18 19 26 27 28 29 1.4477 1.4488 1.7195 1.7284 1.4713 1.3969 1.4339 1.4034 1.3378 1.3754 1.3591 1.3805 1.3718 1.0176 1.0175 1.3685 1.008 1.0085 1.514 1.115 1.1233 1.4018 1.402 1.4404 1.4294 1.3968 1.0948 1.3975 1.0884 1.3985 1.398 1.0807 1.0963 1.0964 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 10 10 12 13 12 20 1 1 30 20 20 32 4 4 4 11 11 22 10 10 14 4 4 6 5 5 12 11 11 18 11 11 19 1 1 18 4 4 5 14 14 16 15 15 16 7 7 9 6 6 7 1 1 1 1 1 1 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 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 3 8 16 8 16 16 12 17 17 17 21 21 30 31 31 32 33 33 11 22 23 22 23 23 14 15 15 6 13 13 12 20 20 18 24 24 19 25 25 18 19 19 5 26 26 16 27 27 16 28 28 9 13 13 7 29 29 121.2341 105.8428 109.4885 105.7331 109.2283 103.8212 126.1328 127.3365 106.4011 105.8416 113.3741 118.7912 118.2693 118.2371 109.0897 120.802 120.3439 118.8535 111.0247 109.1955 108.7453 111.7113 109.7299 106.2837 119.6134 120.1149 120.268 129.9263 105.5153 124.5543 110.197 132.9964 116.8066 119.7678 120.0314 120.2005 119.6697 120.6425 119.6877 120.0054 119.7916 120.2024 112.0237 121.7015 126.2723 120.0073 119.701 120.2878 120.0838 119.7443 120.1691 118.6069 118.8915 122.5016 127.5811 116.8666 115.5521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 16 16 2 2 3 3 8 8 12 12 12 17 17 17 10 10 17 17 10 10 12 12 17 17 13 13 21 21 12 12 21 21 20 20 32 32 33 33 4 4 22 22 23 23 10 10 15 15 10 10 14 14 4 4 6 6 5 5 12 12 11 11 24 24 11 11 25 25 1 1 19 19 1 1 18 18 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 8 8 8 8 8 16 16 16 16 16 16 10 10 10 10 10 10 12 12 12 12 17 17 17 17 13 13 17 17 12 12 21 21 20 20 21 21 20 20 20 20 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 30 31 30 31 30 31 18 19 18 19 18 19 11 22 23 11 22 23 6 13 6 13 5 26 5 26 12 20 4 26 4 13 7 29 9 13 6 29 7 13 7 13 14 15 14 15 14 15 18 24 18 24 19 25 19 25 5 20 5 20 7 9 7 9 16 27 16 27 16 28 16 28 14 27 14 27 15 28 15 28 -3.5657 131.6925 -133.3526 1.9056 111.7081 -113.0337 24.0707 -155.6246 158.9796 -20.7157 -88.5909 91.7138 -89.5556 146.8398 31.2655 85.7331 -37.8715 -153.4458 -3.2351 177.4773 -179.3316 1.3808 -177.5102 3.0223 -1.4755 179.0571 0.036 -179.8883 0.8775 -179.6845 -178.782 0.3845 -0.2547 179.8806 179.9872 0.0243 0.0603 179.9265 0.0615 -179.977 179.7896 -0.2489 72.5143 -108.1808 -165.3328 13.9721 -47.7243 131.5807 179.4822 -0.7287 0.1783 179.9674 -179.3986 0.4883 -0.0983 179.7887 -0.9246 179.0134 179.7387 -0.3233 -179.9826 0.056 0.097 -179.8643 0.0175 -179.2666 -179.7712 0.9446 -0.1777 179.2113 179.9343 -0.6768 -179.9878 -0.7078 -0.2937 178.9862 -179.9309 0.6827 0.3744 -179.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 9995 LenP2D= 31912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.54D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00574 0.00707 0.00989 0.01146 0.01234 0.01354 0.01473 0.01667 0.01699 0.01721 0.01818 0.01861 0.01951 0.02074 0.02092 0.02098 0.02108 0.02108 0.02111 0.02120 0.02121 0.02130 0.02189 0.03023 0.04058 0.04961 0.05239 0.06475 0.09538 0.10433 0.10743 0.11102 0.12888 0.13366 0.15867 0.15957 0.15993 0.15996 0.16000 0.16001 0.16002 0.16006 0.16088 0.16956 0.18765 0.21999 0.22294 0.22577 0.23260 0.23715 0.23853 0.24945 0.24993 0.24999 0.25001 0.25005 0.25037 0.25382 0.25885 0.27632 0.31174 0.31852 0.32231 0.33293 0.34087 0.34090 0.34269 0.35011 0.35098 0.35882 0.35979 0.39288 0.40123 0.41558 0.41866 0.42682 0.43104 0.44737 0.45329 0.45439 0.45603 0.45973 0.46195 0.46339 0.46730 0.46832 0.49136 0.50260 0.51272 0.52319 0.53878 0.55500 0.96736 RFO step: Lambda=-2.82827739D-06. 1 2 3 0.00132829 0.00000227 0.00000000 0.00000951 0.00000921 0.00000921 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 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 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 3.07793 3.07944 3.47704 3.55572 2.79311 2.64432 2.65499 2.66106 2.54328 2.58076 2.58568 2.60108 2.58541 1.95366 1.95378 2.58476 1.92383 1.92344 2.88474 2.08571 2.08747 2.68332 2.67636 2.68494 2.69611 2.66546 2.07182 2.66998 2.07187 2.65412 2.64988 2.05665 2.06840 2.06838 2.06734 2.15759 1.86189 1.87968 1.85316 1.87856 1.80209 2.18717 2.24029 1.85561 1.81368 1.94667 2.06851 1.88792 1.88374 1.97700 2.07671 2.09333 2.11315 1.97811 1.88458 1.85510 1.93310 1.92062 1.88870 2.08795 2.10457 2.09050 2.23590 1.83796 2.20933 1.93971 2.31265 2.03083 2.10158 2.08173 2.09987 2.10686 2.09425 2.08207 2.06387 2.05828 2.16064 1.97779 2.12655 2.17884 2.05572 2.12417 2.10290 2.05090 2.12911 2.10282 2.07472 2.07399 2.13447 2.23698 2.02762 2.01854 0.06854 2.21369 -2.26204 -0.11689 2.04714 -2.09090 0.39336 -2.71932 2.75549 -0.35720 -1.57226 1.59824 -1.54865 2.58636 0.56310 1.57413 -0.57404 -2.59731 -0.00880 3.13354 -3.13502 0.00732 -3.13356 0.01223 -0.00796 3.13783 0.00012 -3.13885 0.00483 -3.14111 -3.12896 0.01174 -0.01068 3.14065 -3.13994 0.00305 0.00384 3.13573 0.00170 -3.14133 -3.14123 -0.00108 1.22199 -1.93884 -2.94000 0.18235 -0.85239 2.26996 3.13825 0.00068 0.01574 -3.12183 -3.13795 -0.00169 -0.01563 3.12064 -0.00481 3.13463 3.13752 -0.00623 3.13695 -0.00321 -0.00192 3.14111 -0.00216 -3.11365 3.13537 0.02388 0.00190 3.11498 -3.13441 -0.02132 -3.12320 -0.01132 -0.01234 3.09954 3.12341 0.00988 0.01247 -3.10107 -0.00010 -0.00013 0.00020 0.00070 0.00002 0.00009 -0.00007 0.00003 0.00008 0.00000 0.00001 0.00001 -0.00007 -0.00020 -0.00020 0.00001 -0.00006 -0.00003 -0.00005 0.00004 0.00005 -0.00007 -0.00004 0.00002 -0.00001 0.00007 0.00000 0.00010 -0.00004 -0.00017 -0.00018 -0.00003 -0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00003 -0.00005 0.00001 0.00002 -0.00011 0.00009 0.00003 0.00002 0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00004 -0.00013 0.00006 0.00004 0.00004 0.00002 -0.00004 -0.00005 -0.00002 0.00007 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00006 0.00002 0.00003 -0.00011 -0.00012 0.00023 -0.00002 0.00008 -0.00006 -0.00011 0.00001 0.00010 -0.00010 0.00001 0.00010 -0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00004 0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00004 0.00002 0.00007 0.00000 0.00000 -0.00003 -0.00002 0.00007 0.00005 -0.00002 -0.00003 -0.00001 -0.00007 0.00016 -0.00020 0.00009 0.00003 -0.00015 0.00021 -0.00003 0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00009 -0.00007 -0.00004 -0.00002 0.00006 0.00000 0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00033 -0.00033 -0.00174 0.00055 -0.00008 -0.00003 0.00009 0.00009 0.00004 0.00000 0.00000 0.00000 0.00010 -0.00027 -0.00028 0.00003 0.00001 -0.00003 -0.00025 0.00014 0.00001 -0.00002 -0.00006 0.00007 0.00000 -0.00008 0.00001 -0.00009 0.00003 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00004 -0.00003 -0.00024 0.00005 -0.00012 0.00002 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0.00017 0.00022 0.00015 -0.00022 0.00028 -0.00010 -0.00002 -0.00006 0.00014 0.00010 -0.00011 0.00026 -0.00026 0.00011 0.00042 0.00039 0.00309 0.00146 0.00026 0.00034 -0.00028 0.00004 0.00015 0.00007 0.00008 0.00002 -0.00024 -0.00031 -0.00030 0.00001 -0.00013 -0.00005 0.00011 -0.00006 0.00021 -0.00007 -0.00002 -0.00006 0.00003 0.00016 -0.00001 0.00024 -0.00012 -0.00035 -0.00043 -0.00007 -0.00004 -0.00003 0.00008 0.00003 0.00004 0.00034 -0.00023 0.00026 -0.00060 -0.00014 0.00009 0.00004 0.00022 0.00029 0.00009 -0.00273 -0.00293 -0.00217 0.00016 0.00004 -0.00020 0.00005 -0.00039 0.00076 -0.00023 0.00032 -0.00051 -0.00002 -0.00027 0.00029 0.00023 0.00005 -0.00028 -0.00020 0.00010 0.00010 -0.00012 -0.00001 0.00013 -0.00011 0.00005 0.00007 -0.00042 -0.00051 0.00093 -0.00013 0.00046 -0.00033 -0.00048 -0.00002 0.00051 -0.00051 0.00001 0.00053 -0.00008 0.00000 0.00009 -0.00018 0.00010 0.00013 0.00182 -0.00420 0.00190 -0.00411 0.00195 -0.00407 -0.00038 -0.00049 0.00012 0.00001 -0.00030 -0.00040 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0.00019 0.00081 -0.00003 0.00057 -0.00027 3.07802 3.07951 3.47840 3.55774 2.79329 2.64462 2.65479 2.66119 2.54346 2.58083 2.58577 2.60110 2.58527 1.95308 1.95320 2.58480 1.92371 1.92335 2.88460 2.08580 2.08770 2.68323 2.67628 2.68496 2.69614 2.66554 2.07182 2.67013 2.07178 2.65377 2.64950 2.05657 2.06837 2.06835 2.06746 2.15759 1.86169 1.88007 1.85282 1.87884 1.80191 2.18685 2.24053 1.85567 1.81379 1.94683 2.06865 1.88741 1.88313 1.97743 2.07683 2.09331 2.11305 1.97777 1.88470 1.85552 1.93317 1.92064 1.88842 2.08784 2.10442 2.09077 2.23602 1.83795 2.20921 1.93960 2.31272 2.03086 2.10150 2.08172 2.09996 2.10672 2.09431 2.08215 2.06352 2.05785 2.16144 1.97772 2.12697 2.17849 2.05528 2.12419 2.10333 2.05049 2.12912 2.10324 2.07464 2.07395 2.13459 2.23682 2.02768 2.01868 0.06767 2.21267 -2.26253 -0.11754 2.04654 -2.09165 0.39323 -2.71970 2.75586 -0.35707 -1.57224 1.59801 -1.54889 2.58618 0.56297 1.57268 -0.57544 -2.59865 -0.00953 3.13411 -3.13477 0.00888 -3.13292 0.01242 -0.00836 3.13698 0.00209 -3.13719 0.00387 3.14158 -3.12932 0.00981 -0.00609 3.13528 -3.13760 0.00397 -0.00045 3.14136 0.00088 -3.14069 3.14088 -0.00069 1.22302 -1.93757 -2.93901 0.18358 -0.85169 2.27090 3.13818 0.00041 0.01544 -3.12233 -3.13768 -0.00142 -0.01512 3.12114 -0.00705 3.13264 3.13655 -0.00694 3.13851 -0.00310 -0.00068 3.14090 -0.00194 -3.11400 3.13579 0.02373 0.00127 3.11522 -3.13503 -0.02108 -3.12381 -0.01137 -0.01271 3.09972 3.12422 0.00984 0.01303 -3.10134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000700 0.000082 0.005899 0.001328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.560140e-06 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 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 16 16 17 18 19 21 2 3 8 16 10 12 17 13 17 12 21 20 21 30 31 20 32 33 11 22 23 14 15 13 20 18 24 19 25 18 19 26 27 28 29 1.6288 1.6296 1.84 1.8816 1.4781 1.3993 1.405 1.4082 1.3458 1.3657 1.3683 1.3764 1.3681 1.0338 1.0339 1.3678 1.018 1.0178 1.5265 1.1037 1.1046 1.42 1.4163 1.4208 1.4267 1.4105 1.0964 1.4129 1.0964 1.4045 1.4023 1.0883 1.0945 1.0945 1.094 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 2 2 2 3 3 8 10 10 12 13 12 20 1 1 30 20 20 32 4 4 4 11 11 22 10 10 14 4 4 6 5 5 12 11 11 18 11 11 19 1 1 18 4 4 5 14 14 16 15 15 16 7 7 9 6 6 7 1 1 1 1 1 1 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 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 3 8 16 8 16 16 12 17 17 17 21 21 30 31 31 32 33 33 11 22 23 22 23 23 14 15 15 6 13 13 12 20 20 18 24 24 19 25 25 18 19 19 5 26 26 16 27 27 16 28 28 9 13 13 7 29 29 123.6207 106.6785 107.6978 106.1783 107.6337 103.2523 125.3157 128.3591 106.3185 103.9161 111.536 118.5167 108.1696 107.9301 113.2739 118.9865 119.9387 121.0748 113.3372 107.9782 106.2892 110.7584 110.0434 108.2146 119.6307 120.5832 119.777 128.1075 105.3072 126.5853 111.1371 132.5049 116.3579 120.4115 119.2744 120.3137 120.7139 119.9918 119.2936 118.2511 117.9307 123.7958 113.3191 121.8421 124.8383 117.7839 121.7062 120.4872 117.5081 121.989 120.4825 118.8727 118.8309 122.2964 128.1698 116.1741 115.654 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 16 16 2 2 3 3 8 8 12 12 12 17 17 17 10 10 17 17 10 10 12 12 17 17 13 13 21 21 12 12 21 21 20 20 32 32 33 33 4 4 22 22 23 23 10 10 15 15 10 10 14 14 4 4 6 6 5 5 12 12 11 11 24 24 11 11 25 25 1 1 19 19 1 1 18 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 8 8 8 8 8 16 16 16 16 16 16 10 10 10 10 10 10 12 12 12 12 17 17 17 17 13 13 17 17 12 12 21 21 20 20 21 21 20 20 20 20 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 30 31 30 31 30 31 18 19 18 19 18 19 11 22 23 11 22 23 6 13 6 13 5 26 5 26 12 20 4 26 4 13 7 29 9 13 6 29 7 13 7 13 14 15 14 15 14 15 18 24 18 24 19 25 19 25 5 20 5 20 7 9 7 9 16 27 16 27 16 28 16 28 14 27 14 27 15 28 15 3.9273 126.8349 -129.6051 -6.6975 117.2925 -119.7999 22.5381 -155.8054 157.8777 -20.4658 -90.084 91.5724 -88.7312 148.1878 32.2631 90.1907 -32.8903 -148.815 -0.5041 179.5387 -179.6233 0.4195 -179.5398 0.7007 -0.4564 179.7841 0.0069 -179.8431 0.2766 180.0276 -179.2761 0.6725 -0.6118 179.9462 -179.9051 0.1745 0.2199 179.6644 0.0977 -179.9848 180.0208 -0.0616 70.0152 -111.0873 -168.4496 10.448 -48.8384 130.0591 179.8086 0.0389 0.9021 -178.8676 -179.7915 -0.0966 -0.8956 178.7994 -0.2754 179.6012 179.7665 -0.3568 179.7338 -0.1839 -0.1102 179.9722 -0.1238 -178.3993 179.6435 1.368 0.1086 178.4752 -179.5884 -1.2218 -178.946 -0.6485 -0.7071 177.5904 178.9584 0.5659 0.7142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-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 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 0 292.2323999999998 AuxInfo=1/0/N:14,15,18,19,10,21,17,11,16,13,20,12,9,8,7,6,5,4,2,3,1/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,19.1,20.1/rA:33SO1O1NN2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s4;s10;s4s6;s5s12;s11;s11;s1;s4s5;s14s16;s15s16;s7s9s13;s6s7;s10;s10;s14;s15;s17;s18;s19;s21;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.447658 0.000000 1.448797 2.523855 0.000000 6.710405 7.339539 7.465506 0.000000 8.056729 8.783166 8.838712 2.298844 0.000000 7.434527 7.600110 8.496555 2.511760 3.649479 0.000000 9.108386 9.255218 10.273301 4.120376 3.784071 2.450162 0.000000 1.719458 2.532063 2.531112 7.002958 7.885739 7.767706 9.050671 0.000000 9.959645 10.365691 11.015671 4.711563 3.124387 4.236019 2.363804 9.589160 0.000000 6.034605 6.658114 6.652616 1.471284 3.715185 3.150607 5.260372 6.661405 6.143152 0.000000 4.520690 5.187692 5.180180 2.460699 4.440830 3.803582 5.889135 5.206774 6.800690 1.513958 0.000000 7.270028 7.690126 8.219510 1.396880 2.332396 1.375354 2.747024 7.462729 3.724586 2.557282 3.361563 0.000000 8.078210 8.586173 9.027251 2.258842 1.403422 2.492688 2.419835 7.993730 2.453171 3.695203 4.440350 1.440372 0.000000 4.011846 4.343541 4.993654 3.137376 4.974723 3.535733 5.577220 4.700523 6.792825 2.520845 1.401831 3.506870 4.642503 0.000000 4.010640 4.990671 4.325336 3.454376 5.127981 5.163292 7.127983 4.722013 7.769350 2.527398 1.402030 4.556985 5.439360 2.431487 0.000000 1.728421 2.598593 2.595349 5.029838 6.542420 5.901825 7.723826 2.713656 8.608687 4.306189 2.792271 5.668436 6.558218 2.420973 2.421960 0.000000 7.250230 8.060759 7.906872 1.433923 1.337840 3.621117 4.544122 7.281439 4.374897 2.603818 3.372717 2.266837 2.187345 4.184762 3.949407 5.656065 0.000000 2.713126 2.963722 3.856150 4.412286 6.024381 4.764563 6.604478 3.494661 7.751997 3.805209 2.420887 4.767054 5.762927 1.396847 2.802036 1.398549 5.274391 0.000000 2.709747 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74090 1.22759 0.97474 1.00651 1.15758 0.38674 1.80080 1.80100 1.79756 0.20786 0.20698 0.20899 0.76084 0.76686 0.71901 0.44488 0.23109 0.42844 1.13253 0.85905 0.95737 1.01713 1.22977 1.01884 1.16504 0.45933 0.31389 0.40597 1.13253 0.85906 0.95704 1.01669 1.09937 1.09421 1.22046 0.36482 0.36044 0.45982 1.15924 0.83096 0.83067 0.70831 1.03615 1.01652 1.01893 0.23102 0.15813 0.16433 1.15979 0.83031 0.88589 0.76520 0.94097 0.90828 1.06303 0.14738 0.08316 0.29028 1.15971 0.83037 0.88061 0.74076 0.99837 0.90129 1.03945 0.21851 0.01339 0.27047 1.15973 0.83040 0.88382 0.73107 1.00920 1.02376 0.90219 0.25282 0.24994 0.02173 1.15925 0.83120 0.82446 0.79885 1.21077 0.99862 0.90594 0.59215 0.28621 0.21055 1.15904 0.83135 0.82182 0.73089 1.06608 1.06308 1.03542 0.33173 0.28870 0.27705 1.17425 0.81420 0.72546 0.75835 0.82123 0.94917 0.88843 0.06774 0.23209 0.16737 1.17439 0.81396 0.76183 0.35823 0.88362 0.92478 0.78480 -0.11776 -0.25768 0.13758 1.17429 0.81411 0.76556 0.28053 0.84857 0.83891 0.89561 0.10891 -0.00694 0.12347 1.17421 0.81404 0.75211 0.38464 0.89981 0.86865 0.86755 0.10668 0.05225 0.16808 1.17435 0.81397 0.75350 0.56452 0.91590 0.92633 0.78777 0.11639 0.06736 0.21770 1.17436 0.81402 0.75273 0.54752 0.89743 0.94183 0.79128 0.07592 0.20729 0.21015 1.17422 0.81389 0.75056 0.53707 0.87105 0.94109 0.86512 -0.02655 0.00007 0.17585 1.17443 0.81420 0.77990 0.43570 0.85909 0.91125 0.78940 0.15387 0.15596 0.13311 1.17437 0.81399 0.75383 0.54494 0.89095 0.95867 0.77105 -0.03729 0.19369 0.17188 1.17437 0.81401 0.75397 0.53932 0.92383 0.91718 0.78035 0.09881 0.01522 0.20846 1.17443 0.81409 0.77800 0.25169 0.83777 0.87217 0.83366 0.12894 0.14133 0.00134 1.17448 0.81425 0.78174 0.47863 0.80089 0.88167 0.86807 0.20762 0.17433 0.18148 0.50835 0.25987 0.49883 0.23630 0.50921 0.19970 0.51800 0.23465 0.51427 0.21834 0.50863 0.21355 0.50866 0.21312 0.51078 0.24826 0.48711 0.16471 0.48713 0.16464 0.49125 0.17488 0.49204 0.16581 3.3716 -2.6667 2.7700 5.1139 -155.3599 -121.9219 -121.1598 3.3648 -4.3059 9.1328 -22.5460 10.8920 11.6540 3.3648 -4.3059 9.1328 392.6928 -60.0520 15.9881 28.6320 -2.5697 133.4486 24.1390 9.9238 1.2879 -6.9362 -10606.9567 -1290.1041 -856.4814 208.7605 217.6792 86.8676 -7.1012 51.5329 21.3759 -1959.6994 -1396.4548 -340.6362 228.5808 -40.9501 18.6241 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 0 292.2323999999998 AuxInfo=1/0/N:14,15,18,19,10,21,17,11,16,13,20,12,9,8,7,6,5,4,2,3,1/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,19.1,20.1/rA:33SO1O1NN2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s4;s10;s4s6;s5s12;s11;s11;s1;s4s5;s14s16;s15s16;s7s9s13;s6s7;s10;s10;s14;s15;s17;s18;s19;s21;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628769 0.000000 1.629571 2.871865 0.000000 6.918600 7.572410 7.744011 0.000000 8.386787 9.127066 9.258106 2.298304 0.000000 7.526314 7.660556 8.680698 2.486337 3.651017 0.000000 9.284905 9.375789 10.566956 4.099546 3.780013 2.461256 0.000000 1.839970 2.785427 2.777021 7.260246 8.267622 7.949695 9.318146 0.000000 10.243676 10.616184 11.420247 4.689346 3.111212 4.241018 2.362965 9.950049 0.000000 6.191979 6.857719 6.858322 1.478051 3.726438 3.099363 5.228948 6.870652 6.122652 0.000000 4.665520 5.385385 5.381994 2.510496 4.539818 3.755733 5.893417 5.407440 6.850581 1.526541 0.000000 7.473034 7.885402 8.511200 1.399311 2.333366 1.365680 2.722110 7.733521 3.698150 2.556157 3.399907 0.000000 8.338619 8.836791 9.385308 2.241986 1.408173 2.489335 2.413311 8.323252 2.447801 3.680872 4.493121 1.420812 0.000000 4.142272 4.493180 5.217328 3.184236 5.070109 3.477572 5.565756 4.895954 6.832380 2.547541 1.419953 3.539798 4.689873 0.000000 4.137771 5.209186 4.480810 3.541598 5.302841 5.143374 7.181173 4.903270 7.893106 2.556589 1.416270 4.635267 5.553875 2.453478 0.000000 1.881608 2.838426 2.837895 5.081544 6.702848 5.849233 7.752662 2.917745 8.725298 4.310552 2.784044 5.717300 6.655025 2.410192 2.406814 0.000000 7.542459 8.381961 8.274298 1.404959 1.345843 3.581033 4.516532 7.618675 4.357874 2.595375 3.452352 2.244274 2.169292 4.257552 4.105637 5.782279 0.000000 2.831053 3.105345 4.091975 4.484046 6.172435 4.723953 6.621060 3.681707 7.841897 3.848786 2.456318 4.825694 5.852803 1.410503 2.837410 1.404500 5.395952 0.000000 2.824630 4.080719 3.087883 4.750344 6.369741 6.069719 8.040960 3.691501 8.792082 3.858772 2.458892 5.688555 6.574557 2.843212 1.412892 1.402257 5.279199 2.475867 0.000000 9.230931 9.552048 10.411895 3.575014 2.594869 2.873977 1.376434 9.126631 1.367798 4.935146 5.674644 2.419545 1.426719 5.610232 6.819476 7.646265 3.581658 6.693751 7.746881 0.000000 8.482092 8.480894 9.750940 3.618842 4.103555 1.368285 1.368139 8.750513 3.605011 4.438766 5.048485 2.260351 2.718027 4.612055 6.421319 6.921517 4.440875 5.713340 7.267930 2.358912 0.000000 6.666701 7.493328 7.097328 2.099966 4.034328 4.059451 6.064367 7.377059 6.717824 1.103711 2.177804 3.368614 4.291492 3.456560 2.652819 4.817405 2.759146 4.627270 4.060618 5.628177 5.366738 0.000000 6.643409 7.090173 7.365480 2.078649 4.329456 2.756219 5.087751 7.491257 6.331257 1.104644 2.169436 2.669057 3.981233 2.776977 3.329638 4.798014 3.378025 4.131598 4.528530 5.052138 4.102673 1.789025 0.000000 5.010903 5.097733 6.198990 3.098842 4.924646 2.613925 4.723351 5.694168 6.261249 2.736010 2.177333 3.026559 4.254316 1.096360 3.442233 3.413022 4.316006 2.180042 3.939438 4.978244 3.661729 3.794593 2.644833 0.000000 4.995717 6.180274 5.066661 3.736140 5.353001 5.690089 7.676221 5.697094 8.187239 2.765159 2.181807 5.013356 5.822735 3.447769 1.096387 3.403524 4.060291 3.933745 2.171223 7.179812 6.992174 2.405605 3.614086 4.347321 0.000000 7.551423 8.567005 8.086576 2.184443 2.160845 4.577109 5.600334 7.614664 5.271283 2.905904 3.636277 3.281670 3.229058 4.680843 3.916301 5.834763 1.088334 5.706823 5.096092 4.618085 5.510959 2.692924 3.838774 4.958754 3.612317 0.000000 2.938609 2.647044 4.414027 5.254130 6.834906 5.034908 6.760252 3.706691 8.134335 4.738976 3.458477 5.351690 6.351637 2.193251 3.931296 2.174980 6.204639 1.094549 3.456943 7.001382 5.835942 5.602127 4.880342 2.539272 5.027494 6.620324 0.000000 2.928547 4.394299 2.616036 5.649023 7.144332 7.129188 9.066901 3.723765 9.688846 4.752788 3.461421 6.674303 7.487597 3.937088 2.198360 2.172902 6.024865 3.457270 1.094540 8.699531 8.333723 4.769027 5.463136 5.033279 2.529411 5.678248 4.343350 0.000000 8.801483 8.601406 10.126363 4.546398 5.196747 2.095132 2.089163 9.163102 4.450739 5.158239 5.663692 3.256511 3.811604 5.040256 7.066316 7.339929 5.481596 6.036902 7.825090 3.326421 1.093992 6.119809 4.654775 3.987287 7.711518 6.536243 5.996394 8.912557 0.000000 2.375004 2.693908 3.495683 7.785584 8.736708 8.193488 9.423308 1.033834 10.133350 7.471851 6.025092 8.096823 8.666812 5.305665 5.701973 3.563194 8.197272 4.032374 4.545304 9.333915 8.871226 8.080718 8.015020 5.961289 6.569606 8.299471 3.772844 4.685409 9.195754 0.000000 2.371861 3.483771 2.680136 7.920746 8.858797 8.814003 10.186502 1.033896 10.684586 7.501799 6.050649 8.503281 9.044235 5.714539 5.342829 3.580329 8.169183 4.550062 4.068512 9.908135 9.654525 7.892268 8.189631 6.583022 5.995468 8.042458 4.676137 3.819151 10.113829 1.726974 0.000000 10.931065 11.194005 12.177498 5.588541 4.125748 4.795754 2.545324 10.608373 1.018049 6.984511 7.683493 4.482746 3.358252 7.542643 8.777510 9.470098 5.353471 8.510019 9.633380 2.063226 3.905921 7.630246 7.104389 6.883952 9.124528 6.284172 8.699675 10.555441 4.559764 10.711739 11.376214 0.000000 10.406703 10.921094 11.496771 4.792935 2.824898 4.851160 3.287967 10.022657 1.017842 6.268307 7.006762 4.055121 2.657890 7.146286 7.913839 8.887977 4.163038 8.139541 8.829552 2.072799 4.426983 6.737343 6.620638 6.710019 8.103231 4.932163 8.523603 9.652459 5.350973 10.270882 10.682086 1.772603 0.000000 0.6389326 0.1160002 0.1107536 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= 232 232 232 232 232 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 9896 LenP2D= 31493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.46D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 231 231 231 231 231 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1339.43729970640 -1339.39030381449 0.046995891907 -1339.84871638222 -0.458412567730 -1339.90601036397 -0.057293981750 -1339.99341701370 -0.087406649728 -1339.99857620090 -0.005159187202 -1340.00016790732 -0.001591706416 -1340.00042249048 -0.000254583159 -1340.00043852038 -0.000016029907 -1340.00044035785 -0.000001837464 -1340.00039124761 0.000049110237 -1340.00039156875 -0.000000321134 -1340.00039151078 0.000000057967 -1340.00039179191 -0.000000281135 -1340.00039181522 -0.000000023307 -1340.00039181632 -0.000000001097 -1340.00039181644 -0.000000000127 -1340.00039181645 -0.000000000001 -1340.00039182 18 1.336166923451e+03 -6.601199664782e+03 2.195473689929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32649125e+00 -1.04916961e+00 1.08980213e+00 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 16 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.086768039 -0.005727699 0.074070829 -0.027527582 0.156838255 -0.093089606 -0.124866610 -0.133906437 0.004507399 0.006892465 -0.005356472 0.008428503 0.004741968 -0.001513624 0.008774767 -0.010758855 -0.011057939 -0.001680070 0.000230032 -0.000990419 0.000985870 0.005894285 0.012885541 0.044437696 -0.004120530 -0.002712897 -0.002195502 0.002937231 -0.003757699 -0.013635802 0.007149166 -0.009332454 -0.005265169 0.014718698 0.009101720 0.005878192 -0.010439956 -0.002292698 -0.010284429 0.002788741 0.007041534 -0.002258170 -0.001315763 -0.000028378 -0.000015218 0.050991985 -0.023804862 -0.017490910 0.000561794 0.016361099 -0.019015268 -0.000649223 0.016426831 -0.001399589 -0.012128141 -0.010888248 0.008026608 -0.000962245 0.002667368 -0.003749665 0.005191408 0.002753896 0.003740334 0.000647343 0.006365349 0.003196353 0.001335792 -0.001648778 0.011595279 0.000709556 -0.000257909 -0.000825770 0.000898746 -0.004738218 -0.000222488 -0.001870571 -0.004321171 0.001683730 -0.001534503 -0.000748693 0.000133700 -0.001002922 0.001712396 -0.000396818 -0.000942323 -0.005281507 0.004159557 0.005714392 0.009094216 -0.008878740 -0.002375944 -0.013716097 -0.001156240 0.004255886 0.008300844 -0.003142267 -0.001932358 -0.007466850 0.005082900 0.156838255 0.030141343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1340.07060008646 -1340.07063843805 -0.000038351585 -1340.07062283412 0.000015603931 -1340.07066626897 -0.000043434847 -1340.07067004277 -0.000003773805 -1340.07067006488 -0.000000022107 -1340.07067014540 -0.000000080519 -1340.07067015638 -0.000000010983 -1340.07067015653 -0.000000000148 -1340.07067015665 -0.000000000120 -1340.07067015665 0.000000000001 -1340.07067016 11 1.334787535118e+03 -6.525448499335e+03 2.158784574742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 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 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 -88.316017 -18.773921 -18.773864 -14.080807 -14.037556 -14.032304 -14.015670 -14.011955 -14.003728 -10.003324 -9.984145 -9.981637 -9.974666 -9.971209 -9.969187 -9.951793 -9.946640 -9.945979 -9.944616 -9.942997 -9.935455 -7.906825 -5.926455 -5.925445 -5.923823 -0.987611 -0.968087 -0.911302 -0.891502 -0.870438 -0.842381 -0.825700 -0.817426 -0.800498 -0.744021 -0.713367 -0.711572 -0.683651 -0.634077 -0.618509 -0.602202 -0.587351 -0.564640 -0.549290 -0.524808 -0.509163 -0.497706 -0.484788 -0.476416 -0.468496 -0.466653 -0.450316 -0.447861 -0.429841 -0.424802 -0.413792 -0.411963 -0.408337 -0.400349 -0.392062 -0.375771 -0.374381 -0.359406 -0.348312 -0.336459 -0.327683 -0.280128 -0.275696 -0.264978 -0.263786 -0.260364 -0.259199 -0.250350 -0.248518 -0.248416 -0.240595 -0.236970 -0.211664 -0.206710 -0.093781 -0.087568 -0.072927 -0.070097 -0.045843 -0.028520 -0.019232 -0.010238 0.003027 0.049587 0.054228 0.060429 0.074139 0.078124 0.085878 0.092358 0.097272 0.102615 0.109562 0.117943 0.120612 0.127894 0.138083 0.144464 0.150418 0.155080 0.172275 0.179366 0.188584 0.197570 0.214744 0.216431 0.232854 0.235743 0.246621 0.252162 0.260932 0.265507 0.270015 0.275559 0.277390 0.281547 0.293761 0.301268 0.303278 0.310407 0.313252 0.323478 0.329823 0.332906 0.335448 0.346420 0.356641 0.368809 0.370308 0.374450 0.380357 0.387125 0.394039 0.396524 0.407765 0.411541 0.418095 0.424134 0.432336 0.436095 0.440449 0.448743 0.468032 0.474260 0.477944 0.498163 0.505429 0.523034 0.530941 0.541124 0.551616 0.555511 0.570460 0.579180 0.587609 0.589462 0.597420 0.606228 0.619630 0.620476 0.633446 0.649672 0.658668 0.661977 0.678633 0.688186 0.696896 0.707942 0.722211 0.735920 0.742951 0.778877 0.784967 0.801779 0.807362 0.815255 0.828356 0.834237 0.843007 0.853079 0.877756 0.892813 0.900878 0.923408 0.927060 0.942329 0.962336 0.966157 0.975295 0.993683 1.012224 1.014465 1.024072 1.055853 1.088272 1.103883 1.112285 1.156542 1.162066 1.183565 1.198559 1.261054 1.286663 1.311876 1.358345 1.393403 1.414312 1.435356 1.463210 1.470006 1.518109 1.550394 5.029524 5.047894 5.090200 7.345949 22.268007 22.344737 22.446496 22.488846 22.501736 22.544016 22.558426 22.583423 22.622084 22.676267 22.707395 22.753980 31.373273 31.441386 31.468637 31.516950 31.536891 31.556254 41.422333 41.433063 191.585388 121.098341 29.118919 29.118944 22.044652 22.047614 22.045844 22.047300 22.046157 22.046351 15.956598 15.952871 15.955387 15.957135 15.953232 15.956604 15.955536 15.954444 15.951178 15.954331 15.954794 15.954152 18.407653 17.469936 17.476097 17.477318 2.554437 1.784587 1.848008 2.839717 1.948521 1.916014 2.090651 1.617835 2.113541 1.758945 1.632013 1.845358 1.894381 2.321142 1.764395 1.694986 1.492116 1.788674 1.594866 1.399171 1.454860 1.594995 1.423441 1.505239 1.624117 1.646697 1.860459 1.601520 1.298327 1.560220 1.273543 1.552496 1.289207 2.314022 1.608636 1.438664 1.467248 1.056714 1.450284 1.376149 1.370892 1.966311 1.635565 1.666555 1.408263 1.448061 2.108412 2.218149 2.326368 1.589465 1.920561 1.952452 1.912437 1.672691 2.379480 2.763379 1.460535 1.717729 1.908465 2.608213 2.011503 2.804361 2.762305 1.318474 1.493216 1.653582 1.387142 1.317695 1.560553 1.795556 1.900967 1.487620 1.512996 1.397686 1.242218 1.473073 1.569213 1.393643 1.488656 1.627562 1.549269 1.577986 1.153934 1.424542 1.328182 1.970108 1.739003 1.568150 1.324376 1.500196 1.381476 1.914368 1.468742 1.349319 1.608779 1.653251 1.486732 2.020965 1.714861 1.519663 1.583732 1.925583 1.904097 1.601494 2.216491 2.088872 1.659850 1.918751 2.125009 1.736061 1.878432 2.330861 2.346739 2.086686 2.001500 2.118352 1.877477 1.890743 2.557791 1.954766 2.310030 2.020020 2.006553 2.046274 2.505259 2.172710 2.533736 2.288140 2.362510 2.330034 2.225054 3.143997 2.473665 2.910818 2.528533 3.323921 2.324001 2.562849 2.386903 2.190127 2.211507 2.115141 2.228838 2.101398 2.170720 2.625030 2.313883 2.443892 2.199923 2.393376 2.414502 2.660198 2.557515 2.598036 2.603959 2.686877 2.665491 2.549942 2.659654 2.551403 2.819018 2.895348 2.553962 2.868723 2.713667 2.878829 2.902190 3.104217 3.106781 2.976819 2.866035 2.964663 3.079537 2.789275 2.783760 3.094141 3.209164 2.734770 2.829324 2.668163 2.758417 2.779165 2.990582 3.499720 3.164649 4.536718 3.357217 3.955760 3.861624 3.829149 4.598550 4.146480 13.820494 13.871102 13.880912 29.739967 57.408173 57.407359 57.401670 57.398963 57.410154 57.407652 57.401727 57.403773 57.386786 57.395470 57.395885 57.384488 80.077901 80.071606 80.072041 80.070744 80.070275 80.068920 105.855818 105.853808 495.368247 1.334787535118D+03 PT3259.700S 2018-02-27T14:37:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H 1.131627 -0.558919 -0.564435 -0.154261 -0.074290 -0.052943 -0.064658 -0.818000 -0.605162 -0.598305 0.536243 0.156974 -0.088004 -0.337795 -0.412530 -0.102369 -0.206918 -0.236078 -0.225501 0.166584 -0.363163 0.231781 0.264865 0.291094 0.247349 0.267389 0.277814 0.278223 0.240961 0.348176 0.348231 0.333866 0.342152 0.00000 -14.03230 -14.01567 -14.01196 -14.00373 -10.00332 -9.98415 -9.98164 -9.97467 -9.97121 -9.96919 -9.95179 -9.94664 -9.94598 -9.94462 -9.94300 -9.93546 -7.90682 -5.92645 -5.92545 -5.92382 -0.98761 -0.96809 -0.91130 -0.89150 -0.87044 -0.84238 -0.82570 -0.81743 -0.80050 -0.74402 -0.71337 -0.71157 -0.68365 -0.63408 -0.61851 -0.60220 -0.58735 -0.56464 -0.54929 -0.52481 -0.50916 -0.49771 -0.48479 -0.47642 -0.46850 -0.46665 -0.45032 -0.44786 -0.42984 -0.42480 -0.41379 -0.41196 -0.40834 -0.40035 -0.39206 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0.82836 0.83424 0.84301 0.85308 0.87776 0.89281 0.90088 0.92341 0.92706 0.94233 0.96234 0.96616 0.97529 0.99368 1.01222 1.01446 1.02407 1.05585 1.08827 1.10388 1.11229 1.15654 1.16207 1.18357 1.19856 1.26105 1.28666 1.31188 1.35834 1.39340 1.41431 1.43536 1.46321 1.47001 1.51811 1.55039 5.02952 5.04789 5.09020 7.34595 22.26801 22.34474 22.44650 22.48885 22.50174 22.54402 22.55843 22.58342 22.62208 22.67627 22.70740 22.75398 31.37327 31.44139 31.46864 31.51695 31.53689 31.55625 41.42233 41.43306 191.58539 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 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 -88.31602 -18.77392 -18.77386 -14.08081 -14.03756 -14.03230 -14.01567 -14.01196 -14.00373 -10.00332 -9.98415 -9.98164 -9.97467 -9.97121 -9.96919 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74105 1.22736 0.97786 1.00505 1.14745 0.58278 1.79796 1.79722 1.79542 0.20885 0.20783 0.21010 0.71323 0.71540 0.67250 0.48833 0.30097 0.46125 1.13287 0.85889 0.98026 1.01463 1.23158 0.89816 1.13030 0.50511 0.33802 0.44676 1.13287 0.85890 0.97991 1.01436 1.05291 0.98752 1.22036 0.40821 0.37938 0.50639 1.15923 0.83096 0.83164 0.69930 1.03186 1.01797 1.03084 0.22075 0.15338 0.17191 1.15984 0.83026 0.88879 0.77747 0.95049 0.90793 1.04063 0.15459 0.08483 0.28801 1.15974 0.83033 0.88294 0.74975 1.00890 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0.18137 1.17438 0.81404 0.75508 0.54585 0.92633 0.91240 0.77639 0.10880 0.00796 0.21255 1.17442 0.81408 0.77862 0.24722 0.84093 0.87611 0.83052 0.11732 0.13988 0.01176 1.17447 0.81424 0.78230 0.47500 0.80294 0.88658 0.86397 0.20742 0.17608 0.18467 0.51261 0.25729 0.50599 0.22547 0.50754 0.19877 0.51437 0.24333 0.51195 0.22297 0.50672 0.20840 0.50664 0.20729 0.51545 0.23943 0.48551 0.17809 0.48543 0.17757 0.48635 0.17879 0.48659 0.16810 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 S O O N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.949399 -0.536593 -0.540808 -0.147851 -0.082817 -0.060782 -0.061209 -0.718395 -0.608817 -0.583051 0.519528 0.162622 -0.088019 -0.335125 -0.406775 -0.037708 -0.216783 -0.243883 -0.233781 0.169149 -0.367656 0.230096 0.268545 0.293688 0.242296 0.265083 0.284884 0.286069 0.245120 0.336399 0.337002 0.334861 0.345311 0.00000 1.29303899e+00 -1.04305648e+00 1.05833148e+00 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0.000158943 0.000016464 0.000120214 -0.000014751 -0.000064738 0.000120838 -0.000105787 -0.000024310 0.000178120 -0.000090808 -0.000011030 0.001086470 -0.000485820 -0.000308754 -0.000162431 -0.000017989 -0.000120191 -0.000349332 0.000115646 0.000084418 -0.000359172 0.000216315 0.000062851 0.000139768 -0.000150694 -0.000115410 -0.000317947 0.000354395 0.000400481 -0.000002508 -0.000038229 -0.000064993 0.000001219 0.000003149 -0.000053202 0.000006005 -0.000005020 0.000013391 0.000001138 0.000039761 0.000006811 0.000055413 0.000018366 0.000038988 0.000043669 -0.000005784 -0.000008685 0.000035127 -0.000021965 -0.000004106 0.000130639 -0.000094350 -0.000155423 0.000038429 -0.000194872 -0.000033245 0.000125723 0.000105947 -0.000118415 -0.000018627 -0.000062276 0.000023682 0.000008235 0.000038924 -0.000003883 292.2323999999998 AuxInfo=1/0/N:14,15,18,19,10,21,17,11,16,13,20,12,9,8,7,6,5,4,2,3,1/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,19.1,20.1/rA:33SO1O1NN2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s4;s10;s4s6;s5s12;s11;s11;s1;s4s5;s14s16;s15s16;s7s9s13;s6s7;s10;s10;s14;s15;s17;s18;s19;s21;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000269584 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H12N6O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2323999999998 0 1 AuxInfo=1/0/N:14,15,18,19,10,21,17,11,16,13,20,12,9,8,7,6,5,4,2,3,1/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,19.1,20.1/rA:33SO1O1NN2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s4;s10;s4s6;s5s12;s11;s11;s1;s4s5;s14s16;s15s16;s7s9s13;s6s7;s10;s10;s14;s15;s17;s18;s19;s21;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26638.inp" -scrdir="/scratch/" chk=000269584-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 000269584 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 32 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.001079 0.000189 0.056707 0.016907 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.501274e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.8056551981 242 564 242 79 79 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 33 33 33 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 0 292.2323999999998 AuxInfo=1/0/N:14,15,18,19,10,21,17,11,16,13,20,12,9,8,7,6,5,4,2,3,1/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,19.1,20.1/rA:33SO1O1NN2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s4;s10;s4s6;s5s12;s11;s11;s1;s4s5;s14s16;s15s16;s7s9s13;s6s7;s10;s10;s14;s15;s17;s18;s19;s21;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628770 0.000000 1.629571 2.871866 0.000000 6.918600 7.572411 7.744011 0.000000 8.386787 9.127066 9.258106 2.298305 0.000000 7.526314 7.660557 8.680698 2.486337 3.651017 0.000000 9.284906 9.375790 10.566956 4.099546 3.780014 2.461256 0.000000 1.839970 2.785427 2.777021 7.260246 8.267621 7.949695 9.318146 0.000000 10.243677 10.616185 11.420247 4.689347 3.111213 4.241018 2.362966 9.950049 0.000000 6.191979 6.857719 6.858322 1.478051 3.726438 3.099364 5.228948 6.870652 6.122653 0.000000 4.665520 5.385386 5.381994 2.510496 4.539818 3.755734 5.893417 5.407440 6.850582 1.526541 0.000000 7.473034 7.885402 8.511200 1.399311 2.333366 1.365680 2.722110 7.733522 3.698150 2.556158 3.399907 0.000000 8.338620 8.836792 9.385308 2.241987 1.408173 2.489335 2.413311 8.323252 2.447801 3.680873 4.493122 1.420811 0.000000 4.142272 4.493180 5.217328 3.184236 5.070108 3.477572 5.565756 4.895954 6.832381 2.547541 1.419954 3.539798 4.689873 0.000000 4.137771 5.209187 4.480810 3.541599 5.302841 5.143374 7.181173 4.903270 7.893107 2.556589 1.416270 4.635267 5.553876 2.453478 0.000000 1.881608 2.838426 2.837895 5.081545 6.702848 5.849234 7.752663 2.917745 8.725299 4.310552 2.784044 5.717301 6.655026 2.410192 2.406814 0.000000 7.542460 8.381962 8.274298 1.404960 1.345843 3.581033 4.516532 7.618675 4.357874 2.595376 3.452352 2.244274 2.169293 4.257553 4.105638 5.782280 0.000000 2.831053 3.105347 4.091976 4.484045 6.172434 4.723953 6.621060 3.681707 7.841897 3.848785 2.456317 4.825693 5.852802 1.410502 2.837409 1.404500 5.395952 0.000000 2.824631 4.080719 3.087883 4.750344 6.369740 6.069718 8.040959 3.691501 8.792082 3.858771 2.458891 5.688555 6.574557 2.843211 1.412892 1.402257 5.279200 2.475867 0.000000 9.230931 9.552049 10.411895 3.575014 2.594869 2.873977 1.376434 9.126631 1.367799 4.935147 5.674644 2.419545 1.426719 5.610232 6.819476 7.646265 3.581658 6.693751 7.746881 0.000000 8.482092 8.480895 9.750940 3.618841 4.103556 1.368285 1.368139 8.750513 3.605012 4.438766 5.048486 2.260351 2.718027 4.612056 6.421319 6.921518 4.440876 5.713340 7.267930 2.358913 0.000000 6.666702 7.493329 7.097328 2.099967 4.034328 4.059452 6.064368 7.377060 6.717825 1.103712 2.177805 3.368615 4.291492 3.456561 2.652820 4.817406 2.759146 4.627271 4.060618 5.628178 5.366738 0.000000 6.643410 7.090174 7.365481 2.078649 4.329456 2.756220 5.087751 7.491258 6.331258 1.104644 2.169437 2.669057 3.981233 2.776978 3.329639 4.798015 3.378026 4.131598 4.528529 5.052139 4.102673 1.789025 0.000000 5.010903 5.097733 6.198990 3.098842 4.924646 2.613926 4.723351 5.694168 6.261249 2.736009 2.177334 3.026559 4.254316 1.096360 3.442233 3.413023 4.316006 2.180042 3.939438 4.978244 3.661729 3.794594 2.644834 0.000000 4.995717 6.180275 5.066661 3.736140 5.353001 5.690089 7.676221 5.697094 8.187239 2.765159 2.181806 5.013355 5.822735 3.447769 1.096387 3.403524 4.060291 3.933745 2.171223 7.179811 6.992174 2.405606 3.614086 4.347321 0.000000 7.551424 8.567005 8.086575 2.184444 2.160845 4.577109 5.600334 7.614664 5.271283 2.905905 3.636276 3.281670 3.229059 4.680843 3.916302 5.834764 1.088335 5.706823 5.096091 4.618085 5.510960 2.692924 3.838774 4.958754 3.612316 0.000000 2.938609 2.647045 4.414027 5.254130 6.834905 5.034908 6.760252 3.706691 8.134335 4.738975 3.458477 5.351690 6.351637 2.193250 3.931295 2.174980 6.204639 1.094549 3.456942 7.001382 5.835942 5.602127 4.880342 2.539272 5.027494 6.620323 0.000000 2.928547 4.394299 2.616036 5.649023 7.144331 7.129188 9.066901 3.723766 9.688846 4.752788 3.461420 6.674303 7.487597 3.937088 2.198359 2.172902 6.024865 3.457270 1.094540 8.699531 8.333723 4.769027 5.463136 5.033279 2.529411 5.678247 4.343349 0.000000 8.801483 8.601407 10.126364 4.546398 5.196748 2.095132 2.089163 9.163102 4.450740 5.158239 5.663693 3.256511 3.811603 5.040256 7.066316 7.339929 5.481596 6.036902 7.825089 3.326421 1.093991 6.119810 4.654776 3.987287 7.711518 6.536243 5.996394 8.912557 0.000000 2.375003 2.693908 3.495683 7.785584 8.736708 8.193489 9.423309 1.033834 10.133351 7.471851 6.025092 8.096824 8.666813 5.305665 5.701973 3.563195 8.197273 4.032375 4.545303 9.333915 8.871227 8.080719 8.015020 5.961290 6.569606 8.299471 3.772844 4.685409 9.195755 0.000000 2.371860 3.483771 2.680135 7.920746 8.858796 8.814004 10.186503 1.033896 10.684586 7.501799 6.050649 8.503281 9.044235 5.714539 5.342829 3.580329 8.169183 4.550062 4.068512 9.908135 9.654526 7.892269 8.189632 6.583023 5.995468 8.042458 4.676136 3.819151 10.113829 1.726974 0.000000 10.931065 11.194006 12.177498 5.588541 4.125748 4.795754 2.545323 10.608373 1.018049 6.984511 7.683493 4.482746 3.358252 7.542643 8.777511 9.470099 5.353471 8.510019 9.633380 2.063226 3.905921 7.630246 7.104389 6.883952 9.124528 6.284172 8.699675 10.555441 4.559764 10.711740 11.376214 0.000000 10.406703 10.921095 11.496771 4.792935 2.824899 4.851160 3.287967 10.022657 1.017841 6.268308 7.006762 4.055120 2.657890 7.146285 7.913840 8.887978 4.163038 8.139540 8.829552 2.072799 4.426983 6.737343 6.620637 6.710018 8.103231 4.932163 8.523603 9.652459 5.350973 10.270882 10.682087 1.772603 0.000000 C12H12N6O2S 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 0 292.2323999999998 AuxInfo=1/0/N:14,15,18,19,10,21,17,11,16,13,20,12,9,8,7,6,5,4,2,3,1/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,19.1,20.1/rA:33SO1O1NN2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s4;s10;s4s6;s5s12;s11;s11;s1;s4s5;s14s16;s15s16;s7s9s13;s6s7;s10;s10;s14;s15;s17;s18;s19;s21;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6389326 0.1160001 0.1107536 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= 11935 NPrTT= 61202 LenC2= 9896 LenP2D= 31493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.46D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 231 231 231 231 231 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1339.46389606961 -1339.04210788388 0.421788185736 -1339.54289198608 -0.500784102207 -1339.75629395826 -0.213401972174 -1340.03965833196 -0.283364373697 -1340.04491965720 -0.005261325241 -1340.06369694695 -0.018777289750 -1340.07008851362 -0.006391566675 -1340.07067852548 -0.000590011863 -1340.07075214047 -0.000073614981 -1340.07076956447 -0.000017424008 -1340.07065944793 0.000110116545 -1340.07065704878 0.000002399148 -1340.07066039925 -0.000003350466 -1340.07066030068 0.000000098562 -1340.07066051516 -0.000000214479 -1340.07066054366 -0.000000028501 -1340.07066054509 -0.000000001421 -1340.07066054525 -0.000000000165 -1340.07066054527 -0.000000000019 -1340.07066054526 0.000000000009 -1340.07066055 21 1.334787617777e+03 -6.525448625309e+03 2.158784691789e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467215. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 4.71D+02 9.43D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.84D+02 3.16D+00. 99 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 8.51D-01 1.50D-01. 99 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 6.37D-04 2.38D-03. 91 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.53D-07 2.72D-05. 16 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.60D-11 3.58D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.65D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 506 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.254 22.262 195.911 -6.253 16.157 154.389 429.165 82.304 460.654 -39.558 68.521 334.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2650.300S 2018-02-27T14:48:46.000+01:00 -88.31602 -18.77393 -18.77386 -14.08080 -14.03756 -14.03230 -14.01567 -14.01195 -14.00372 -10.00332 -9.98414 -9.98164 -9.97467 -9.97120 -9.96918 -9.95179 -9.94664 -9.94598 -9.94461 -9.94300 -9.93545 -7.90683 -5.92645 -5.92545 -5.92382 -0.98761 -0.96809 -0.91130 -0.89150 -0.87043 -0.84238 -0.82570 -0.81742 -0.80049 -0.74402 -0.71337 -0.71157 -0.68365 -0.63408 -0.61851 -0.60220 -0.58735 -0.56464 -0.54929 -0.52481 -0.50916 -0.49770 -0.48479 -0.47642 -0.46849 -0.46665 -0.45032 -0.44786 -0.42984 -0.42480 -0.41379 -0.41196 -0.40834 -0.40035 -0.39206 -0.37577 -0.37438 -0.35940 -0.34831 -0.33646 -0.32768 -0.28013 -0.27569 -0.26498 -0.26378 -0.26036 -0.25920 -0.25035 -0.24852 -0.24842 -0.24059 -0.23697 -0.21166 -0.20671 -0.09378 -0.08757 -0.07292 -0.07010 -0.04584 -0.02852 -0.01923 -0.01024 0.00302 0.04959 0.05423 0.06043 0.07414 0.07812 0.08588 0.09236 0.09727 0.10262 0.10957 0.11794 0.12061 0.12789 0.13808 0.14447 0.15042 0.15508 0.17228 0.17938 0.18859 0.19757 0.21477 0.21644 0.23286 0.23575 0.24663 0.25217 0.26095 0.26552 0.27002 0.27555 0.27740 0.28154 0.29377 0.30126 0.30329 0.31042 0.31327 0.32351 0.32983 0.33292 0.33546 0.34643 0.35664 0.36881 0.37032 0.37446 0.38036 0.38713 0.39404 0.39652 0.40777 0.41155 0.41810 0.42413 0.43233 0.43609 0.44045 0.44875 0.46802 0.47428 0.47793 0.49815 0.50543 0.52303 0.53094 0.54113 0.55162 0.55552 0.57045 0.57918 0.58761 0.58946 0.59743 0.60622 0.61961 0.62049 0.63345 0.64967 0.65867 0.66200 0.67862 0.68819 0.69691 0.70794 0.72219 0.73594 0.74295 0.77888 0.78496 0.80178 0.80736 0.81526 0.82835 0.83424 0.84301 0.85309 0.87775 0.89281 0.90089 0.92341 0.92706 0.94233 0.96234 0.96616 0.97530 0.99369 1.01224 1.01447 1.02406 1.05585 1.08826 1.10388 1.11229 1.15655 1.16207 1.18357 1.19856 1.26106 1.28664 1.31189 1.35835 1.39340 1.41431 1.43535 1.46322 1.47001 1.51810 1.55038 5.02953 5.04788 5.09021 7.34595 22.26801 22.34474 22.44650 22.48885 22.50174 22.54402 22.55843 22.58342 22.62209 22.67627 22.70740 22.75398 31.37327 31.44139 31.46864 31.51695 31.53689 31.55626 41.42233 41.43306 191.58539 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 S O O N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.949345 -0.536585 -0.540805 -0.147901 -0.082845 -0.060759 -0.061199 -0.718403 -0.608852 -0.583251 0.519544 0.162743 -0.088094 -0.335093 -0.406742 -0.037596 -0.216755 -0.243958 -0.233769 0.169167 -0.367607 0.230108 0.268598 0.293683 0.242283 0.265089 0.284899 0.286045 0.245119 0.336405 0.337008 0.334862 0.345316 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 S O O N N N N N N C C C C C C C C C C C C 0.949345 -0.536585 -0.540805 -0.147901 -0.082845 -0.060759 -0.061199 -0.044990 0.071325 -0.084544 0.519544 0.162743 -0.088094 -0.041410 -0.164459 -0.037596 0.048334 0.040941 0.052276 0.169167 -0.122488 0.00000 -1.29595118e+00 9.39330649e-01 1.14805048e+00 2.55253567e+02 2.22615361e+01 1.95911277e+02 -6.25252192e+00 1.61573978e+01 1.54388519e+02 -7.0655 -2.4960 0.0006 0.0018 0.0022 3.2831 17.3381 26.1773 28.5042 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 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 17.2791 26.1616 28.3723 45.4044 70.2573 112.5347 118.5820 121.4006 168.2054 180.0377 188.5508 227.0945 257.5695 266.1561 273.3804 286.9732 312.4969 330.1777 365.9358 378.6705 408.9872 426.7802 472.7680 509.7599 513.5611 520.1716 540.3718 549.0181 555.6525 578.6944 619.3594 620.5096 649.0503 671.2117 697.3185 707.7711 762.2306 790.0870 792.6003 797.2685 813.7610 820.0627 848.8752 856.2741 875.3373 908.5886 929.7147 945.2393 958.7941 975.3527 997.1654 1001.0610 1023.2132 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