Gaussian 09 GINC-KIMIK2069 CBGUSER 000264088 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 212.11799999999988 0 1 AuxInfo=1/0/N:16,9,12,11,14,7,8,10,15,13,6,5,4,3,2,1/CRV:3.3,5.3,9.3,10.3,13.1,14.1/rA:28OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s1s5s9;s2s8;s5;s3s5s6;s12;s4s6s14;s14;s7;s8;s9;s9;s10;s11;s11;s12;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22606.inp" -scrdir="/scratch/" chk=000264088.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264088 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 14 14 16 16 16 8 10 7 11 13 15 10 12 13 13 15 25 8 9 17 11 18 10 19 20 21 22 23 14 24 15 16 26 27 28 1.4313 1.4495 1.4703 1.48 1.2159 1.2105 1.4947 1.409 1.4347 1.4098 1.4426 1.0316 1.562 1.5246 1.0942 1.5491 1.0936 1.5403 1.1046 1.1122 1.1195 1.0934 1.0956 1.3566 1.097 1.4717 1.4894 1.1026 1.0959 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 10 10 12 13 13 15 2 2 2 8 8 9 1 1 1 7 7 11 7 7 7 10 10 19 1 1 1 5 5 9 2 2 2 8 8 22 5 5 14 3 3 5 12 12 15 4 4 6 14 14 14 26 26 27 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 10 11 12 13 13 15 25 25 8 9 17 9 17 17 7 11 18 11 18 18 10 19 20 19 20 20 5 9 21 9 21 21 8 22 23 22 23 23 14 24 24 5 6 6 15 16 16 6 14 14 26 27 28 27 28 28 110.9762 91.9676 120.5393 117.9225 121.2428 125.3093 116.7579 117.9274 90.8632 111.7803 108.9507 105.558 120.6984 116.2301 108.5283 113.1888 106.9108 85.9981 122.2361 118.8365 106.1656 112.5 109.8039 112.7018 110.4356 105.2837 105.3612 108.6677 105.9503 112.3353 109.0734 114.8296 91.0091 108.8624 109.7121 117.0006 115.9011 111.9914 121.8972 115.5118 122.5909 121.2919 122.9897 115.6982 121.3766 122.7838 115.8382 116.8525 128.7458 114.4017 110.9371 113.1864 110.8337 107.7164 106.2769 107.5745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 10 10 10 8 8 8 11 11 11 7 7 7 12 12 12 13 13 13 10 10 13 13 10 10 12 12 15 15 25 25 13 13 25 25 2 2 2 9 9 9 17 17 17 2 2 2 8 8 8 17 17 17 1 1 1 7 7 7 18 18 18 7 7 7 19 19 19 20 20 20 5 5 24 24 12 12 16 16 12 12 12 15 15 15 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 8 8 8 10 10 10 7 7 7 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 7 11 18 5 9 21 8 9 17 8 22 23 1 9 21 1 9 21 14 24 14 24 3 6 3 6 3 5 3 5 4 14 4 14 1 11 18 1 11 18 1 11 18 10 19 20 10 19 20 10 19 20 2 22 23 2 22 23 2 22 23 1 5 21 1 5 21 1 5 21 15 16 15 16 4 6 4 6 26 27 28 26 27 28 2.0533 -91.587 135.6746 -120.6584 -0.0741 123.8124 3.1115 -104.0392 126.137 -3.1377 -122.2062 114.9222 49.2225 -68.9241 162.5837 -124.6128 117.2406 -11.2516 -176.8284 3.1133 -3.2002 176.7415 -4.7121 176.8741 -178.5018 3.0845 -179.9532 -1.5693 0.9093 179.2932 -179.9542 0.0578 -0.8258 179.1862 -116.1106 -2.9782 118.8571 -3.1934 109.939 -128.2257 131.142 -115.7257 6.1097 100.4021 -135.8871 -18.9887 3.043 126.7537 -116.3478 -133.6718 -9.9611 106.9374 111.4149 -136.7537 -1.1402 2.9588 114.7902 -109.5963 -121.9229 -10.0915 125.5221 -1.9588 114.2153 -120.3788 -125.5434 -9.3692 116.0367 117.0176 -126.8083 -1.4024 1.5356 -178.9021 -178.402 1.1603 -179.9644 0.0218 0.4444 -179.5693 122.1514 0.9313 -120.0294 -58.2638 -179.4839 59.5555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6618 LenP2D= 22400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.63D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00407 0.00536 0.00880 0.01062 0.01231 0.01322 0.01405 0.01495 0.01908 0.02081 0.02176 0.02962 0.03311 0.04249 0.04407 0.04621 0.04645 0.04726 0.05101 0.05285 0.05451 0.05917 0.06845 0.07213 0.07228 0.07426 0.08064 0.08548 0.08765 0.09892 0.10227 0.10616 0.14658 0.15569 0.15817 0.16010 0.16018 0.16075 0.16415 0.18934 0.21161 0.22164 0.23335 0.24661 0.24908 0.24999 0.25222 0.25547 0.26180 0.27261 0.28021 0.29259 0.31716 0.32187 0.32458 0.33143 0.33346 0.33360 0.33400 0.33635 0.34007 0.34163 0.34243 0.34315 0.34403 0.34469 0.34790 0.35174 0.37305 0.39231 0.39640 0.42250 0.42645 0.44166 0.52272 0.84739 0.97898 RFO step: Lambda=-5.21290775D-08. 1 2 0.00099560 0.00000048 0.00000041 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.76706 2.82044 2.86339 2.86732 2.38302 2.38987 2.76949 2.64585 2.68436 2.64649 2.69683 1.93737 2.95977 2.89277 2.08128 2.93792 2.07612 2.93528 2.08941 2.08207 2.08523 2.08700 2.08651 2.59577 2.06483 2.78247 2.85017 2.08818 2.08509 2.08827 1.86602 1.57688 2.09721 2.05796 2.12739 2.23956 2.01400 2.02963 1.58857 1.97062 1.93318 1.84313 2.07906 2.00885 1.87274 2.02243 1.87168 1.52069 2.10270 2.05639 1.80704 1.92668 1.94610 1.93184 1.95047 1.90082 1.87355 1.83043 1.93343 2.01924 1.86138 1.94506 1.59499 1.93718 1.95282 2.01150 2.01195 1.93159 2.15681 1.99990 2.12578 2.15470 2.14998 1.97840 2.06902 2.15571 2.05836 2.09638 2.19217 1.99462 1.93236 1.94539 1.93213 1.89898 1.85544 1.89685 0.36061 -1.30310 2.64273 -2.74461 -0.58792 1.51267 -0.04579 -1.92083 2.08041 0.04614 -2.00979 2.10623 0.88809 -1.14808 2.96105 -2.21611 2.03090 -0.14316 -3.13634 -0.03420 -0.03366 3.06848 -0.01861 3.13804 -3.12213 0.03452 -3.13933 -0.01275 0.00426 3.13084 3.13687 -0.01096 -0.00673 3.12862 -1.98395 0.04474 2.15389 0.00840 2.03710 -2.13694 2.29965 -1.95484 0.15431 1.35608 -2.85895 -0.74360 -0.35321 1.71495 -2.45289 -2.68383 -0.61567 1.49968 1.83773 -2.45483 -0.17072 -0.04469 1.94595 -2.05313 -2.19513 -0.20450 2.07961 0.57622 2.63647 -1.51665 -1.48837 0.57189 2.70196 2.67292 -1.55001 0.58006 0.00685 3.13345 -3.09252 0.03407 -3.13416 0.01407 0.02159 -3.11337 2.13460 0.01816 -2.09542 -1.02190 -3.13834 1.03126 -0.00003 0.00009 -0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00003 0.00000 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00015 -0.00014 -0.00023 -0.00002 -0.00007 -0.00012 -0.00002 0.00011 -0.00005 0.00008 0.00000 0.00006 0.00001 0.00002 0.00007 -0.00001 -0.00007 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00008 0.00000 0.00003 -0.00005 0.00005 0.00003 -0.00007 0.00000 0.00008 0.00002 -0.00007 0.00008 -0.00008 0.00007 -0.00001 -0.00001 -0.00009 -0.00001 0.00005 0.00006 -0.00020 0.00006 0.00005 0.00003 0.00000 -0.00007 -0.00001 -0.00010 0.00012 -0.00001 0.00006 0.00003 0.00005 0.00010 0.00002 -0.00008 -0.00008 0.00005 0.00007 -0.00012 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00005 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00007 0.00002 -0.00008 0.00002 0.00003 0.00013 0.00019 0.00022 -0.00013 -0.00018 -0.00019 0.00009 0.00008 -0.00008 0.00057 0.00056 0.00041 0.00038 0.00031 -0.00013 -0.00020 -0.00030 -0.00029 0.00019 0.00020 -0.00023 -0.00024 -0.00007 -0.00008 -0.00008 0.00017 -0.00025 0.00001 -0.00010 -0.00013 -0.00014 -0.00002 -0.00006 -0.00007 -0.00014 -0.00017 -0.00018 0.00000 -0.00001 -0.00011 0.00000 0.00000 -0.00010 0.00002 0.00001 -0.00008 0.00017 0.00024 0.00006 0.00013 0.00021 0.00002 0.00018 0.00026 0.00008 0.00000 -0.00003 0.00010 0.00018 0.00014 0.00027 0.00012 0.00009 0.00022 0.00005 -0.00003 0.00012 0.00005 0.00021 -0.00006 0.00028 0.00001 0.00021 0.00022 0.00024 0.00013 0.00015 0.00016 -0.00006 0.00025 -0.00011 -0.00002 -0.00004 0.00001 -0.00003 0.00001 0.00006 -0.00001 0.00007 0.00001 0.00014 0.00008 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0.00003 0.00005 -0.00003 0.00000 -0.00006 0.00031 0.00043 0.00035 -0.00057 -0.00035 -0.00052 0.00031 0.00042 0.00041 -0.00031 -0.00044 -0.00043 0.00090 0.00089 0.00065 0.00145 0.00144 0.00120 0.00024 0.00049 -0.00033 -0.00009 -0.00007 -0.00019 0.00048 0.00037 -0.00044 -0.00033 -0.00021 -0.00010 -0.00005 0.00020 -0.00027 -0.00003 -0.00034 -0.00030 -0.00041 -0.00019 -0.00016 -0.00026 -0.00038 -0.00035 -0.00046 -0.00009 0.00008 -0.00007 -0.00009 0.00008 -0.00008 -0.00001 0.00016 0.00001 0.00029 0.00040 0.00021 0.00030 0.00041 0.00022 0.00040 0.00051 0.00032 0.00026 0.00034 0.00062 0.00024 0.00032 0.00060 0.00029 0.00037 0.00065 0.00018 0.00021 -0.00009 -0.00005 0.00016 -0.00010 0.00013 -0.00013 0.00068 0.00069 0.00071 0.00071 0.00072 0.00075 2.76694 2.82085 2.86314 2.86708 2.38296 2.38982 2.76935 2.64584 2.68453 2.64643 2.69698 1.93737 2.95997 2.89285 2.08128 2.93805 2.07611 2.93506 2.08941 2.08209 2.08525 2.08702 2.08653 2.59577 2.06482 2.78245 2.85016 2.08817 2.08510 2.08828 1.86590 1.57701 2.09730 2.05791 2.12732 2.23956 2.01401 2.02961 1.58858 1.97078 1.93320 1.84300 2.07915 2.00876 1.87278 2.02250 1.87170 1.52054 2.10270 2.05639 1.80713 1.92660 1.94610 1.93197 1.95041 1.90074 1.87358 1.83032 1.93318 2.01946 1.86144 1.94508 1.59503 1.93724 1.95290 2.01160 2.01180 1.93149 2.15683 2.00001 2.12566 2.15458 2.15007 1.97843 2.06907 2.15567 2.05835 2.09633 2.19227 1.99458 1.93236 1.94542 1.93218 1.89895 1.85544 1.89679 0.36091 -1.30266 2.64308 -2.74518 -0.58827 1.51215 -0.04548 -1.92041 2.08082 0.04583 -2.01023 2.10580 0.88899 -1.14719 2.96169 -2.21466 2.03234 -0.14196 -3.13610 -0.03372 -0.03399 3.06839 -0.01868 3.13785 -3.12165 0.03489 -3.13977 -0.01307 0.00404 3.13074 3.13682 -0.01076 -0.00701 3.12859 -1.98429 0.04444 2.15348 0.00821 2.03694 -2.13720 2.29926 -1.95520 0.15385 1.35599 -2.85887 -0.74367 -0.35331 1.71502 -2.45297 -2.68383 -0.61550 1.49969 1.83801 -2.45443 -0.17052 -0.04438 1.94636 -2.05291 -2.19473 -0.20399 2.07992 0.57648 2.63681 -1.51602 -1.48812 0.57221 2.70256 2.67321 -1.54964 0.58071 0.00703 3.13366 -3.09261 0.03401 -3.13400 0.01396 0.02171 -3.11350 2.13528 0.01885 -2.09470 -1.02119 -3.13762 1.03201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000011 0.004139 0.000996 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.458061e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 14 14 16 16 16 8 10 7 11 13 15 10 12 13 13 15 25 8 9 17 11 18 10 19 20 21 22 23 14 24 15 16 26 27 28 1.4643 1.4925 1.5152 1.5173 1.261 1.2647 1.4656 1.4001 1.4205 1.4005 1.4271 1.0252 1.5662 1.5308 1.1014 1.5547 1.0986 1.5533 1.1057 1.1018 1.1035 1.1044 1.1041 1.3736 1.0927 1.4724 1.5082 1.105 1.1034 1.1051 -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 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 8 7 10 10 12 13 13 15 2 2 2 8 8 9 1 1 1 7 7 11 7 7 7 10 10 19 1 1 1 5 5 9 2 2 2 8 8 22 5 5 14 3 3 5 12 12 15 4 4 6 14 14 14 26 26 27 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 10 11 12 13 13 15 25 25 8 9 17 9 17 17 7 11 18 11 18 18 10 19 20 19 20 20 5 9 21 9 21 21 8 22 23 22 23 23 14 24 24 5 6 6 15 16 16 6 14 14 26 27 28 27 28 28 106.9149 90.3488 120.1611 117.9125 121.8904 128.3172 115.3934 116.2893 91.0184 112.9083 110.7632 105.6038 119.1216 115.0989 107.2998 115.8765 107.2391 87.1289 120.4761 117.8225 103.5355 110.3905 111.5034 110.6861 111.7536 108.9089 107.3467 104.8761 110.7776 115.6938 106.6492 111.4434 91.3862 110.992 111.8881 115.2506 115.276 110.6719 123.5759 114.5861 121.7982 123.4552 123.1846 113.3543 118.5459 123.5133 117.9355 120.1137 125.6019 114.2834 110.7158 111.4628 110.703 108.8036 106.3089 108.6816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 10 10 10 8 8 8 11 11 11 7 7 7 12 12 12 13 13 13 10 10 13 13 10 10 12 12 15 15 25 25 13 13 25 25 2 2 2 9 9 9 17 17 17 2 2 2 8 8 8 17 17 17 1 1 1 7 7 7 18 18 18 7 7 7 19 19 19 20 20 20 5 5 24 24 12 12 16 16 12 12 12 15 15 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 8 8 8 10 10 10 7 7 7 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 7 11 18 5 9 21 8 9 17 8 22 23 1 9 21 1 9 21 14 24 14 24 3 6 3 6 3 5 3 5 4 14 4 14 1 11 18 1 11 18 1 11 18 10 19 20 10 19 20 10 19 20 2 22 23 2 22 23 2 22 23 1 5 21 1 5 21 1 5 21 15 16 15 16 4 6 4 6 26 27 28 26 27 20.6612 -74.6618 151.4175 -157.2546 -33.6854 86.6697 -2.6235 -110.0555 119.1989 2.6434 -115.1524 120.6782 50.884 -65.7802 169.6555 -126.974 116.3619 -8.2025 -179.6991 -1.9598 -1.9285 175.8108 -1.0663 179.7964 -178.8849 1.9777 -179.8705 -0.7304 0.2439 179.3839 179.7293 -0.6281 -0.3859 179.2568 -113.6721 2.5636 123.4089 0.4812 116.717 -122.4377 131.76 -112.0042 8.8411 77.6974 -163.8057 -42.6051 -20.2377 98.2592 -140.5402 -153.772 -35.2751 85.9255 105.2939 -140.6512 -9.7816 -2.5604 111.4945 -117.636 -125.7717 -11.7167 119.1528 33.0149 151.0586 -86.8974 -85.2771 32.7666 154.8106 153.1471 -88.8092 33.2348 0.3926 179.5332 -177.1886 1.952 -179.5742 0.806 1.2368 -178.383 122.3037 1.0405 -120.0587 -58.5507 -179.8139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:16,9,12,11,14,7,8,10,15,13,6,5,4,3,2,1/CRV:3.3,5.3,9.3,10.3,13.1,14.1/rA:28OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s1s5s9;s2s8;s5;s3s5s6;s12;s4s6s14;s14;s7;s8;s9;s9;s10;s11;s11;s12;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.149070 0.000000 3.859458 5.923849 0.000000 6.088286 8.569816 4.572880 0.000000 2.341616 4.636678 2.312815 4.073788 0.000000 4.567555 7.016239 2.309244 2.263637 2.408329 0.000000 2.430911 1.470311 5.146517 7.235744 3.483036 5.858336 0.000000 1.431299 2.161214 5.100117 7.064394 3.374519 5.731271 1.561996 0.000000 2.429583 2.479858 3.836928 6.372296 2.521219 4.750133 1.524591 2.457980 0.000000 1.449518 3.320712 2.782188 5.566254 1.494715 3.774773 2.450407 2.373839 1.540293 0.000000 2.488840 1.480024 5.853339 8.462960 4.562995 6.920806 2.121725 1.549071 3.092426 3.243546 0.000000 2.818334 5.061630 3.585701 3.610840 1.409036 2.778441 3.702758 3.517459 3.174420 2.521885 4.968247 0.000000 3.475486 5.797594 1.215922 3.583074 1.434729 1.409769 4.775231 4.679643 3.586561 2.510194 5.713016 2.478080 0.000000 4.086394 6.403277 4.087407 2.421017 2.417840 2.449798 5.015657 4.823973 4.439476 3.777612 6.302142 1.356634 2.871767 0.000000 4.907967 7.370879 3.642823 1.210493 2.868266 1.442629 6.056044 5.889269 5.189955 4.361245 7.267724 2.466902 2.533698 1.471743 0.000000 5.094365 7.213959 5.576178 2.905660 3.801138 3.798212 5.783380 5.568041 5.494111 5.019751 7.109794 2.499391 4.360321 1.489406 2.508996 0.000000 3.322676 2.098601 5.922090 7.468609 4.079053 6.348092 1.094231 2.319982 2.235258 3.331173 2.930125 3.987054 5.417512 5.181006 6.346036 5.715150 0.000000 2.038422 3.004598 5.779239 7.083414 3.837149 6.053131 2.336255 1.093589 3.349371 3.177724 2.286849 3.596918 5.188654 4.764036 5.973801 5.246690 2.705826 0.000000 3.234036 3.334809 3.963424 5.915707 2.567906 4.496557 2.198533 3.277630 1.104630 2.214952 4.092038 2.985436 3.549103 4.068864 4.799922 5.048351 2.437455 3.978493 0.000000 3.161792 2.498975 4.018099 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4.702648 8.347898 4.393752 6.327351 2.947227 2.258767 3.605588 3.083389 1.104136 5.345022 4.997471 6.621758 7.120808 7.775583 3.875430 3.054840 4.583278 3.994143 2.674547 1.816520 0.000000 2.555879 5.044957 4.463783 4.574132 2.104111 3.805864 3.756877 3.511797 2.991231 2.605760 4.915281 1.092659 3.408692 2.159279 3.460224 2.801737 4.206427 3.696000 2.473282 3.903923 3.652548 5.762365 5.191728 0.000000 5.454807 7.400994 2.533623 2.521749 3.278634 1.025211 6.869183 6.779754 5.550094 4.520915 7.388143 3.742609 2.060039 3.361107 2.093723 4.635721 7.728414 7.493752 5.623765 5.613174 4.467500 8.456932 6.941089 4.830640 0.000000 6.026462 8.433586 6.162890 2.903046 4.486812 4.170755 7.143080 7.099264 6.036170 5.706382 8.453008 3.272253 4.923911 2.162165 2.839016 1.105015 7.452723 7.240006 5.263315 6.582492 6.541364 9.344040 8.606053 3.592100 4.875061 0.000000 4.923363 7.489389 6.184809 4.015653 4.072351 4.605511 6.124787 5.871536 5.321592 5.001974 7.337060 2.673087 4.942966 2.170275 3.491052 1.103382 6.370348 5.808835 4.551078 6.109789 5.976679 8.110447 7.606905 2.478058 5.509544 1.795690 0.000000 5.669165 8.514445 6.137056 2.923271 4.474047 4.157376 7.302320 6.874789 6.377112 5.686773 8.217915 3.259996 4.902319 2.162041 2.842627 1.105065 7.740314 6.902384 5.788567 7.089572 6.471989 9.046321 8.265710 3.555672 4.860393 1.768627 1.794361 0.000000 1.2182331 0.2923254 0.2561271 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6594 LenP2D= 22194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.57D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -797.307424244179 -796.993198079829 0.314226164350 -797.552054693479 -0.558856613651 -797.638576505879 -0.086521812399 -797.649339504075 -0.010762998197 -797.652505116891 -0.003165612815 -797.652695696769 -0.000190579878 -797.652713216885 -0.000017520117 -797.652718519704 -0.000005302818 -797.652789470194 -0.000070950490 -797.652788744218 0.000000725976 -797.652789740253 -0.000000996035 -797.652789789334 -0.000000049081 -797.652789813473 -0.000000024139 -797.652789815184 -0.000000001711 -797.652789815326 -0.000000000142 -797.652789815334 -0.000000000008 -797.652789815 17 7.947899594732e+02 -4.127565469132e+03 1.403910943391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10101962e+00 -1.28477954e+00 -3.73790019e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004693104 -0.002681812 0.012634814 -0.021961880 0.008360826 -0.016484551 -0.020495658 0.063308778 0.010974147 0.077522508 -0.020704869 -0.002284919 0.011538545 0.002801251 0.001989934 -0.017696026 -0.011298684 -0.001303062 0.003796849 -0.004712880 -0.000797886 -0.007628849 -0.002154394 0.002854085 0.000618663 0.010406394 -0.014928196 0.015705438 0.011528406 0.007564935 -0.007555868 -0.005554230 0.002697041 -0.016890996 0.018764113 0.000346893 0.015514751 -0.049136625 -0.010571125 0.012232848 -0.006216699 -0.001078345 -0.066848648 0.031133856 0.003884477 0.007574917 -0.010342273 -0.000699403 0.005208782 -0.003940589 -0.002748952 -0.003883137 -0.006254105 -0.001875288 0.002606223 -0.001216637 0.003989175 -0.000014581 -0.005951983 0.002868742 0.009501085 -0.007381449 -0.011205386 -0.003500763 -0.004214076 0.006875938 0.002336617 0.001435926 0.008456616 0.003060117 0.001462571 0.000502230 -0.004001386 -0.005127819 -0.001020657 0.001995995 -0.000057680 -0.001147083 -0.005386163 -0.001746075 -0.000448306 0.001957514 -0.000509242 0.000954132 0.077522508 0.016717582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -797.674169447371 -797.674190774075 -0.000021326704 -797.674186834479 0.000003939596 -797.674191445422 -0.000004610943 -797.674191561967 -0.000000116545 -797.674191585478 -0.000000023511 -797.674191589085 -0.000000003606 -797.674191589429 -0.000000000345 -797.674191589442 -0.000000000013 -797.674191589447 -0.000000000005 -797.674191589 10 7.941262399637e+02 -4.103094392288e+03 1.392064365194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798494 -18.776000 -18.760025 -18.751757 -14.081877 -14.060608 -10.057454 -10.022493 -10.013689 -9.981936 -9.977162 -9.975869 -9.960415 -9.939070 -9.931263 -9.905509 -1.001932 -0.985457 -0.961542 -0.944926 -0.906438 -0.860825 -0.758356 -0.731791 -0.696341 -0.660970 -0.648754 -0.626707 -0.601962 -0.561630 -0.535606 -0.524949 -0.510351 -0.487912 -0.465542 -0.449487 -0.444326 -0.434586 -0.419961 -0.405793 -0.395829 -0.387400 -0.381872 -0.379456 -0.373154 -0.364705 -0.360261 -0.349284 -0.345491 -0.328972 -0.322266 -0.314472 -0.275491 -0.253708 -0.251963 -0.240081 -0.223635 -0.220033 -0.215345 -0.083833 -0.045397 -0.002932 0.034795 0.046149 0.047356 0.057569 0.063975 0.079620 0.082275 0.092349 0.096123 0.104578 0.119067 0.122880 0.125022 0.131578 0.138128 0.152619 0.156730 0.165700 0.168214 0.177447 0.184390 0.190118 0.205314 0.218114 0.219517 0.229305 0.239687 0.244879 0.255014 0.257149 0.274943 0.284500 0.290742 0.295262 0.299852 0.310252 0.318629 0.326305 0.330037 0.332063 0.346747 0.352158 0.359955 0.366048 0.368018 0.375545 0.382775 0.393016 0.411364 0.421443 0.446743 0.457356 0.462574 0.482307 0.491374 0.513259 0.520353 0.543011 0.547997 0.576940 0.597463 0.605112 0.634421 0.666233 0.691192 0.717459 0.749218 0.771602 0.778044 0.800326 0.820748 0.828482 0.834003 0.860538 0.869715 0.879434 0.889378 0.902992 0.918921 0.924620 0.941321 0.961023 0.975210 0.983525 1.010850 1.035952 1.051119 1.060963 1.067130 1.094329 1.105838 1.133594 1.138034 1.148100 1.178380 1.214155 1.250968 1.270790 1.295969 1.366880 1.400463 1.492530 1.658713 1.698125 1.744912 1.778313 22.301570 22.384448 22.431487 22.497891 22.530840 22.536501 22.568957 22.608811 22.630591 22.712982 31.450794 31.469484 41.520587 41.530683 41.533219 41.552344 29.117018 29.118221 29.117539 29.117397 22.044471 22.043550 15.958641 15.956742 15.959608 15.957995 15.958284 15.954684 15.957874 15.954428 15.955269 15.956322 2.193406 2.284518 2.544779 2.438294 2.296847 2.210178 1.678226 1.646896 1.926983 1.604805 1.763104 1.582188 1.664219 1.710723 1.595950 1.515870 1.346098 1.438048 1.274230 1.439207 1.308891 1.408222 1.613869 1.385188 1.369405 2.183517 1.274989 1.508076 1.812585 1.593866 1.611327 1.552172 1.496911 2.047741 1.593752 1.520805 2.231052 2.303580 2.169562 2.304785 2.132632 2.414906 1.942677 1.874324 2.222829 1.805485 2.203997 1.873290 1.656915 2.012715 1.608645 1.579158 1.474074 1.405461 1.514842 1.400769 1.613671 1.800936 2.101432 1.528843 1.643566 1.678281 1.309484 1.691744 1.034649 1.642225 1.687364 1.545745 1.565241 1.360783 1.701038 1.507538 1.714155 1.056409 1.527495 1.646283 1.701768 1.596200 2.061568 1.759103 2.095834 2.113108 1.785016 1.830256 1.891803 2.062257 1.771718 2.420870 1.885293 2.016131 1.841365 1.739363 2.406470 1.725276 2.427232 1.655989 1.992459 2.875329 2.115973 1.995299 2.758568 2.452005 1.828337 2.835828 1.920145 2.252018 2.122158 2.277220 2.353196 2.436116 2.417400 2.541779 2.635221 2.609131 2.629806 2.881925 2.679718 2.812217 2.687789 2.698252 2.774521 2.728013 2.761004 2.870154 2.923299 2.979367 2.877305 3.032331 2.947744 2.958207 2.873457 2.917454 2.928708 2.571318 2.877937 2.729283 2.706067 2.686261 2.750892 2.894056 2.881654 2.918878 2.710456 2.992728 2.945939 3.469395 3.487114 3.699780 5.157038 5.185102 5.235450 5.150149 57.403398 57.402552 57.412286 57.405903 57.403414 57.398086 57.379793 57.397366 57.376524 57.397177 80.075179 80.074809 105.843807 105.844960 105.845813 105.843207 7.941262399637D+02 PT2330.800S 2018-02-27T08:59:10.000+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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.241588 -0.254973 -0.233881 -0.203121 -0.191941 -0.432866 -0.146129 -0.133374 -0.479727 -0.075029 -0.336501 -0.175731 0.208782 0.219865 0.117868 -0.781789 0.260632 0.269498 0.259708 0.278179 0.290335 0.225177 0.233935 0.258242 0.356782 0.246387 0.213245 0.248013 0.00000 -14.06061 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24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13244 0.85926 0.94913 0.93100 1.03090 1.15219 1.21350 0.25632 0.32792 0.41376 1.13256 0.85916 0.95949 0.94522 1.20682 1.17647 0.96922 0.38960 0.39333 0.24012 1.13252 0.85918 0.97341 0.85846 1.24194 1.06774 1.07144 0.39880 0.26864 0.38866 1.13253 0.85916 0.97557 0.85641 1.03119 1.30167 1.03880 0.21294 0.44950 0.38308 1.15915 0.83107 0.82442 0.70125 0.96853 0.98421 1.14956 0.09381 0.06130 0.40592 1.15920 0.83104 0.83198 0.73040 0.96898 1.00800 1.13864 0.09191 0.19492 0.45105 1.17450 0.81401 0.75033 0.54965 0.82574 0.79331 0.90869 0.09612 0.09634 0.11226 1.17446 0.81402 0.75133 0.54949 0.73986 0.94940 0.85847 0.02513 0.20426 0.06940 1.17426 0.81418 0.73019 0.61663 0.87352 0.93325 0.87827 0.08673 0.24961 0.10973 1.17448 0.81401 0.75129 0.58526 0.77053 0.89805 0.85337 -0.00720 0.07480 0.08887 1.17446 0.81414 0.75378 0.61192 0.93338 0.87574 0.75952 0.17242 0.14057 0.07231 1.17438 0.81405 0.76336 0.47104 0.95460 0.85528 0.78194 0.04436 0.14550 0.21906 1.17444 0.81438 0.79278 0.12386 0.85363 0.85962 0.79426 0.12587 0.09230 0.15423 1.17431 0.81406 0.74920 0.40848 0.89980 0.89433 0.81617 -0.11149 -0.09207 0.21160 1.17454 0.81398 0.79107 0.25536 0.86958 0.86331 0.75792 0.07707 0.13069 0.17001 1.17418 0.81435 0.72384 0.73325 0.92829 0.86943 0.93620 0.19465 0.15411 0.23475 0.51596 0.23803 0.51694 0.22800 0.51058 0.25004 0.50572 0.22363 0.50934 0.20040 0.51332 0.26487 0.51169 0.25581 0.51166 0.21368 0.48118 0.15705 0.50549 0.24659 0.51035 0.27917 0.50533 0.24497 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.266419 -0.271992 -0.260802 -0.240854 -0.179218 -0.406134 -0.120940 -0.135817 -0.466377 -0.003471 -0.308250 -0.223577 0.214632 0.235605 0.096471 -0.763043 0.246007 0.255056 0.239375 0.270644 0.290252 0.221812 0.232501 0.274663 0.361766 0.247923 0.210477 0.249708 0.00000 -1.25763271e+00 -1.63363534e+00 -5.28848907e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1966 -4.1523 -1.3442 5.4099 -110.0636 -93.5300 -91.6404 7.5918 -4.1303 1.9143 -11.6523 4.8814 6.7709 7.5918 -4.1303 1.9143 -85.2505 -17.7841 -10.6734 17.3883 -25.8000 27.7408 -2.6178 6.0106 -8.7115 -1.9728 -4865.5956 -945.5034 -343.6408 179.4680 -178.0064 51.6133 -78.3327 1.0794 -61.3540 -749.4736 -705.6686 -207.6642 15.0928 -1.7357 11.2549 0 -797.6741916 4.783E-9 2.949E-5 -8.6631821,3.6291717,5.0340104,5.644292,-3.0707402,1.4232489 C01 [X(C10H12N2O4)] -1.2576327 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0.000003722 -0.000002961 -0.000003964 -0.000000770 -0.000005571 -0.000000070 212.11799999999988 AuxInfo=1/0/N:16,9,12,11,14,7,8,10,15,13,6,5,4,3,2,1/CRV:3.3,5.3,9.3,10.3,13.1,14.1/rA:28OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s1s5s9;s2s8;s5;s3s5s6;s12;s4s6s14;s14;s7;s8;s9;s9;s10;s11;s11;s12;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000264088 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:16,9,12,11,14,7,8,10,15,13,6,5,4,3,2,1/CRV:3.3,5.3,9.3,10.3,13.1,14.1/rA:28OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s1s5s9;s2s8;s5;s3s5s6;s12;s4s6s14;s14;s7;s8;s9;s9;s10;s11;s11;s12;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30800.inp" -scrdir="/scratch/" chk=000264088-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264088 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 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 (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| 0.000243 0.000060 0.014159 0.004806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.928581e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1119.2296296824 184 432 184 59 59 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 28 28 28 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 0 212.11799999999988 AuxInfo=1/0/N:16,9,12,11,14,7,8,10,15,13,6,5,4,3,2,1/CRV:3.3,5.3,9.3,10.3,13.1,14.1/rA:28OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s1s5s9;s2s8;s5;s3s5s6;s12;s4s6s14;s14;s7;s8;s9;s9;s10;s11;s11;s12;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.172651 0.000000 3.948124 5.197365 0.000000 6.194517 8.637423 4.674171 0.000000 2.383226 4.533851 2.362855 4.116319 0.000000 4.589264 6.697049 2.341957 2.333880 2.357189 0.000000 2.441553 1.515240 5.033923 7.713317 3.726408 6.032959 0.000000 1.464267 2.198505 5.024845 7.551057 3.616980 5.923965 1.566244 0.000000 2.414669 2.538705 3.907024 6.417448 2.556259 4.726643 1.530786 2.467032 0.000000 1.492512 3.082427 2.812349 5.581814 1.465553 3.707449 2.422602 2.375580 1.553282 0.000000 2.558935 1.517322 5.249250 8.563950 4.504923 6.668158 2.150862 1.554678 3.202133 3.095164 0.000000 2.855178 5.359354 3.629641 3.633632 1.400124 2.717408 4.240920 4.051956 3.180251 2.483976 5.270029 0.000000 3.519886 5.361677 1.261041 3.659587 1.420500 1.400463 4.840132 4.766565 3.599630 2.472804 5.360501 2.465683 0.000000 4.152728 6.714627 4.172181 2.436281 2.444271 2.435764 5.597657 5.401352 4.462661 3.768726 6.615514 1.373624 2.911160 0.000000 4.960546 7.377736 3.685719 1.264666 2.854399 1.427100 6.462499 6.304806 5.186247 4.319813 7.309127 2.447012 2.544844 1.472420 0.000000 5.152945 7.781721 5.679908 2.931165 3.841927 3.818801 6.513628 6.278093 5.519459 5.020568 7.646057 2.539571 4.418998 1.508248 2.554133 0.000000 3.333417 2.166144 6.023797 8.367510 4.562687 6.856875 1.101366 2.311953 2.233073 3.399145 2.924760 4.850420 5.748209 6.157449 7.146942 6.893416 0.000000 2.074749 3.065215 5.947397 7.984696 4.310387 6.588010 2.324984 1.098634 3.315890 3.273848 2.284384 4.441071 5.554027 5.719005 6.779697 6.369780 2.663554 0.000000 2.884455 3.475575 4.439362 6.069483 2.677551 4.726013 2.178353 3.043342 1.105669 2.201939 4.086320 2.814969 3.853178 3.989119 4.896278 4.840315 2.461856 3.625337 0.000000 3.355583 2.695488 3.828698 6.738166 3.078908 4.922421 2.189452 3.356302 1.101786 2.212498 3.706107 3.894321 3.772479 5.053373 5.553736 6.194457 2.769310 4.285357 1.796105 0.000000 2.147947 3.017497 2.270441 5.984840 2.071749 3.846721 2.909196 2.862704 2.209866 1.103457 3.023189 3.358163 2.460202 4.510581 4.763547 5.876789 3.976872 3.881102 3.091474 2.436637 0.000000 3.445301 2.173148 6.323854 9.576035 5.554393 7.730772 2.895148 2.258665 4.169769 4.166880 1.104396 6.223151 6.440439 7.566155 8.326523 8.506471 3.372054 2.546660 4.973319 4.670054 4.119188 0.000000 2.691317 2.184146 4.702648 8.347898 4.393752 6.327351 2.947226 2.258766 3.605588 3.083389 1.104135 5.345022 4.997472 6.621758 7.120808 7.775583 3.875430 3.054840 4.583278 3.994143 2.674547 1.816519 0.000000 2.555879 5.044956 4.463782 4.574133 2.104110 3.805864 3.756877 3.511797 2.991231 2.605760 4.915281 1.092660 3.408692 2.159280 3.460223 2.801737 4.206426 3.695999 2.473282 3.903923 3.652548 5.762364 5.191728 0.000000 5.454806 7.400993 2.533622 2.521749 3.278634 1.025211 6.869182 6.779754 5.550094 4.520915 7.388142 3.742608 2.060039 3.361106 2.093724 4.635722 7.728414 7.493752 5.623766 5.613174 4.467499 8.456931 6.941089 4.830640 0.000000 6.026462 8.433586 6.162890 2.903046 4.486812 4.170756 7.143080 7.099265 6.036170 5.706382 8.453008 3.272254 4.923912 2.162165 2.839017 1.105015 7.452723 7.240005 5.263315 6.582493 6.541365 9.344040 8.606053 3.592100 4.875062 0.000000 4.923363 7.489388 6.184809 4.015654 4.072352 4.605512 6.124787 5.871536 5.321592 5.001975 7.337060 2.673087 4.942967 2.170276 3.491052 1.103382 6.370348 5.808835 4.551078 6.109789 5.976679 8.110447 7.606905 2.478058 5.509545 1.795690 0.000000 5.669165 8.514445 6.137056 2.923271 4.474047 4.157376 7.302320 6.874789 6.377111 5.686773 8.217915 3.259996 4.902318 2.162040 2.842627 1.105064 7.740314 6.902383 5.788567 7.089571 6.471989 9.046321 8.265710 3.555672 4.860393 1.768627 1.794361 0.000000 C10H12N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:16,9,12,11,14,7,8,10,15,13,6,5,4,3,2,1/CRV:3.3,5.3,9.3,10.3,13.1,14.1/rA:28OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s1s5s9;s2s8;s5;s3s5s6;s12;s4s6s14;s14;s7;s8;s9;s9;s10;s11;s11;s12;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2182333 0.2923254 0.2561272 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= 7260 NPrTT= 37500 LenC2= 6594 LenP2D= 22194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.57D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -797.323464439216 -796.863573878503 0.459890560713 -797.407434967858 -0.543861089355 -797.667023055979 -0.259588088121 -797.669110088929 -0.002087032950 -797.673746615289 -0.004636526360 -797.673903059982 -0.000156444693 -797.674055594081 -0.000152534100 -797.674078494677 -0.000022900596 -797.674080185503 -0.000001690826 -797.674173164616 -0.000092979112 -797.674173161403 0.000000003212 -797.674173426453 -0.000000265050 -797.674173496579 -0.000000070125 -797.674173528453 -0.000000031874 -797.674173533329 -0.000000004875 -797.674173533436 -0.000000000108 -797.674173533424 0.000000000013 -797.674173533448 -0.000000000025 -797.674173533 19 7.941262546711e+02 -4.103094531633e+03 1.392064473746e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022801. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.48D-15 1.15D-09 XBig12= 3.70D+02 1.23D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 2.30D+02 2.48D+00. 84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 5.21D-01 6.84D-02. 84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 3.51D-04 2.01D-03. 67 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 6.68D-08 2.30D-05. 7 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 6.80D-12 3.04D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 1.00D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.062 7.762 126.111 -3.218 -1.654 85.300 339.735 27.261 233.524 -1.150 -0.703 140.388 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1437.600S 2018-02-27T09:05:22.000+01:00 -18.79850 -18.77601 -18.76003 -18.75175 -14.08188 -14.06061 -10.05746 -10.02249 -10.01369 -9.98193 -9.97716 -9.97586 -9.96042 -9.93906 -9.93127 -9.90551 -1.00193 -0.98546 -0.96154 -0.94493 -0.90644 -0.86083 -0.75835 -0.73179 -0.69634 -0.66097 -0.64875 -0.62670 -0.60196 -0.56163 -0.53561 -0.52495 -0.51035 -0.48791 -0.46554 -0.44948 -0.44433 -0.43458 -0.41996 -0.40579 -0.39583 -0.38740 -0.38187 -0.37946 -0.37315 -0.36470 -0.36026 -0.34928 -0.34549 -0.32897 -0.32226 -0.31447 -0.27549 -0.25371 -0.25196 -0.24008 -0.22364 -0.22003 -0.21535 -0.08383 -0.04540 -0.00292 0.03479 0.04614 0.04740 0.05756 0.06397 0.07962 0.08227 0.09235 0.09612 0.10458 0.11907 0.12289 0.12502 0.13158 0.13812 0.15262 0.15673 0.16570 0.16822 0.17744 0.18439 0.19011 0.20533 0.21816 0.21951 0.22931 0.23968 0.24486 0.25504 0.25719 0.27496 0.28450 0.29073 0.29526 0.29988 0.31028 0.31860 0.32630 0.33003 0.33206 0.34673 0.35214 0.35996 0.36605 0.36804 0.37555 0.38277 0.39303 0.41135 0.42144 0.44675 0.45734 0.46260 0.48233 0.49137 0.51323 0.52038 0.54301 0.54799 0.57693 0.59746 0.60507 0.63442 0.66623 0.69118 0.71747 0.74921 0.77165 0.77806 0.80036 0.82075 0.82849 0.83402 0.86055 0.86972 0.87944 0.88940 0.90299 0.91894 0.92463 0.94131 0.96103 0.97522 0.98358 1.01086 1.03596 1.05112 1.06097 1.06716 1.09433 1.10585 1.13359 1.13803 1.14809 1.17839 1.21416 1.25102 1.27078 1.29598 1.36686 1.40046 1.49251 1.65871 1.69812 1.74490 1.77830 22.30157 22.38445 22.43149 22.49789 22.53084 22.53650 22.56896 22.60882 22.63059 22.71299 31.45079 31.46948 41.52058 41.53068 41.53321 41.55235 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.266495 -0.271873 -0.260805 -0.240841 -0.179172 -0.406141 -0.121303 -0.135368 -0.466223 -0.003673 -0.308238 -0.223515 0.214581 0.235565 0.096408 -0.762978 0.246084 0.254913 0.239359 0.270666 0.290274 0.221783 0.232501 0.274637 0.361780 0.247907 0.210467 0.249698 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 O O O O N N C C C C C C C C C C -0.266495 -0.271873 -0.260805 -0.240841 -0.179172 -0.044361 0.124781 0.119545 0.043802 0.286602 0.146046 0.051122 0.214581 0.235565 0.096408 -0.054905 0.00000 1.23664171e+00 -1.72482928e+00 1.61703513e-01 1.84061720e+02 7.76173935e+00 1.26111335e+02 -3.21791925e+00 -1.65352957e+00 8.53003399e+01 -8.7609 -4.5813 -0.0011 -0.0010 -0.0008 4.2742 39.9518 52.2964 57.9880 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.7090 52.2722 57.9802 101.9239 117.1950 122.2407 166.5522 173.7710 255.3124 267.1594 279.0901 351.8273 373.4590 390.6830 408.1498 455.1034 471.0872 540.1377 593.1828 622.2962 635.0726 696.8213 717.2857 722.5553 755.2541 774.5798 782.9631 802.5555 829.9382 846.6702 882.8704 888.9630 898.0731 919.6422 954.8555 1005.2207 1017.7295 1042.4662 1048.2750 1051.3273 1059.6265 1097.6206 1121.8074 1141.2164 1160.3808 1191.1909 1226.8519 1229.8139 1248.4196 1274.5242 1286.2959 1294.6992 1312.8926 1315.9542 1342.6523 1366.8497 1375.9618 1406.9341 1427.2627 1438.8320 1449.8735 1470.4055 1472.4382 1619.7254 1642.4898 1670.5922 2988.0240 3011.6182 3016.7811 3056.1429 3069.0748 3070.6750 3082.5962 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