Gaussian 09 GINC-KIMIK2026 CBGUSER 000289385 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 175.55139999999994 0 1 AuxInfo=1/0/N:12,10,9,8,7,11,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21ClO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s6;s7;s8s9;s2s4;s11;s7;s3;s8;s9;s4;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28443.inp" -scrdir="/scratch/" chk=000289385.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 000289385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 12 6 11 4 5 14 11 17 6 7 8 9 13 10 15 10 16 18 12 19 20 21 1.7238 1.215 1.4108 1.4467 1.0444 1.4124 1.0198 1.4117 1.4074 1.3949 1.3962 1.0877 1.3975 1.0911 1.3985 1.0902 1.0882 1.4991 1.0989 1.0978 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 11 3 3 6 1 1 5 5 5 9 6 6 10 7 7 10 8 8 9 2 2 4 11 11 11 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 14 14 11 17 17 6 7 7 5 8 8 9 13 13 10 15 15 10 16 16 9 18 18 4 12 12 19 20 21 20 21 21 115.7362 109.267 111.7634 122.8304 112.991 124.16 118.5672 122.8717 118.2233 120.2354 118.2496 121.5146 120.2387 120.3495 119.4112 119.4675 120.0161 120.5162 120.7639 119.4731 119.763 119.7911 119.9392 120.2696 120.1435 125.605 114.2288 112.5095 112.6837 109.6556 108.0251 106.7612 106.8851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 14 14 4 4 14 14 3 3 17 17 3 3 7 7 3 3 6 6 1 1 5 5 5 5 13 13 6 6 15 15 7 7 16 16 2 2 2 4 4 4 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 4 4 4 4 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 17 11 17 6 7 6 7 2 12 2 12 1 8 1 8 9 13 9 13 10 15 10 15 10 16 10 16 9 18 9 18 8 18 8 18 19 20 21 19 20 21 -85.8335 92.6581 41.3612 -140.1472 166.6182 -20.1797 40.6831 -146.1148 -0.9257 -179.2895 -179.2475 2.3887 -6.6323 173.1333 179.8461 -0.3883 -172.9566 7.337 0.2677 -179.4387 -179.96 -0.1145 0.2699 -179.8845 -0.0354 -179.9226 179.6738 -0.2134 -0.0265 179.8497 -179.8713 0.0049 -0.0893 -179.965 179.7977 -0.0781 -118.0129 119.5587 0.6397 60.2468 -62.1816 178.8993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4140 LenP2D= 14115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.00D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00346 0.00698 0.01089 0.01188 0.01746 0.01977 0.01997 0.02060 0.02099 0.02112 0.02118 0.02129 0.02141 0.02436 0.03920 0.06547 0.07477 0.14453 0.14771 0.15420 0.15954 0.16001 0.16006 0.16010 0.16165 0.17077 0.19600 0.21912 0.22058 0.22637 0.22926 0.23515 0.24972 0.25306 0.26294 0.29881 0.32055 0.33340 0.33639 0.34161 0.34698 0.34806 0.35041 0.35204 0.38802 0.40455 0.41185 0.41423 0.41866 0.43658 0.44385 0.45024 0.45752 0.46077 0.50138 0.83874 RFO step: Lambda=-2.50800221D-08. 1 2 3 0.00110968 0.00000123 0.00000000 0.00000116 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.47120 2.38098 2.64058 2.66780 1.93673 2.65396 1.93262 2.68420 2.68534 2.65025 2.66420 2.06770 2.67380 2.06738 2.67172 2.06999 2.06763 2.88170 2.08522 2.08619 2.08477 2.09755 2.01761 2.03816 2.13082 2.03630 2.10951 2.09577 2.13843 2.04801 2.06692 2.07698 2.13923 2.10591 2.07195 2.10520 2.08188 2.08915 2.11216 2.10916 2.08062 2.09339 2.08216 2.09145 2.10956 2.12905 2.16126 1.99276 1.90520 1.98373 1.89819 1.90056 1.87353 1.89954 -1.55323 1.71027 1.04613 -1.97355 2.94491 -0.24558 0.35168 -2.83881 0.02132 -3.10516 3.03597 -0.09051 -0.05665 3.09673 3.13136 0.00155 -3.09290 0.06537 0.00105 -3.12386 -3.13500 0.00542 -0.00525 3.13517 0.00011 -3.13620 3.12470 -0.01161 0.00627 -3.14064 -3.13413 0.00214 -0.00381 -3.14003 3.13246 -0.00376 -1.03475 3.12316 1.00429 2.09141 -0.03386 -2.15273 0.00003 0.00002 -0.00003 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00005 -0.00005 0.00006 0.00000 -0.00006 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00009 -0.00003 -0.00004 0.00002 -0.00005 0.00000 -0.00005 0.00009 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00013 0.00009 -0.00012 0.00009 0.00007 -0.00004 -0.00018 0.00016 -0.00042 -0.00071 -0.00048 -0.00077 0.00011 0.00016 0.00019 0.00023 -0.00002 0.00005 0.00029 0.00036 -0.00001 0.00000 -0.00006 -0.00005 0.00002 0.00005 0.00007 0.00010 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00005 -0.00007 0.00007 0.00005 0.00005 0.00002 -0.00005 -0.00003 -0.00004 -0.00001 -0.00212 -0.00206 -0.00237 -0.00219 -0.00213 -0.00244 0.00011 0.00007 -0.00004 -0.00014 -0.00002 -0.00005 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00008 0.00010 -0.00001 -0.00002 -0.00001 0.00005 -0.00003 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00011 0.00011 0.00006 0.00011 -0.00011 0.00000 -0.00005 -0.00002 -0.00104 -0.00065 -0.00069 -0.00029 0.00043 0.00050 0.00007 0.00015 0.00024 0.00021 -0.00018 -0.00021 0.00002 0.00007 -0.00004 0.00000 -0.00007 -0.00005 0.00000 0.00003 0.00008 0.00001 0.00004 -0.00003 -0.00004 0.00003 -0.00007 0.00000 -0.00008 -0.00003 0.00000 0.00004 0.00008 0.00003 0.00001 -0.00004 0.00037 0.00025 0.00028 0.00040 0.00028 0.00031 0.00016 0.00002 -0.00009 -0.00009 -0.00002 -0.00011 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00008 -0.00005 -0.00001 0.00001 0.00004 0.00009 -0.00005 0.00007 -0.00003 0.00005 -0.00003 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00024 0.00020 -0.00006 0.00020 -0.00004 -0.00003 -0.00024 0.00014 -0.00146 -0.00135 -0.00117 -0.00106 0.00054 0.00066 0.00026 0.00038 0.00022 0.00026 0.00011 0.00015 0.00001 0.00007 -0.00010 -0.00004 -0.00005 0.00001 0.00006 0.00013 0.00007 0.00002 0.00001 -0.00003 -0.00006 -0.00001 -0.00012 -0.00007 0.00000 0.00002 0.00004 0.00006 0.00002 0.00000 -0.00003 -0.00005 -0.00176 -0.00181 -0.00209 -0.00179 -0.00184 -0.00213 3.47136 2.38100 2.64049 2.66771 1.93671 2.65385 1.93262 2.68417 2.68537 2.65023 2.66419 2.06771 2.67381 2.06737 2.67172 2.06999 2.06763 2.88166 2.08530 2.08615 2.08476 2.09756 2.01764 2.03825 2.13077 2.03637 2.10948 2.09581 2.13840 2.04800 2.06690 2.07696 2.13927 2.10590 2.07195 2.10522 2.08184 2.08917 2.11218 2.10917 2.08063 2.09338 2.08218 2.09144 2.10955 2.12909 2.16102 1.99297 1.90514 1.98393 1.89815 1.90053 1.87330 1.89968 -1.55470 1.70892 1.04495 -1.97462 2.94545 -0.24492 0.35194 -2.83843 0.02154 -3.10490 3.03608 -0.09036 -0.05663 3.09680 3.13126 0.00151 -3.09296 0.06538 0.00112 -3.12373 -3.13493 0.00544 -0.00524 3.13514 0.00005 -3.13621 3.12458 -0.01168 0.00627 -3.14062 -3.13409 0.00221 -0.00379 -3.14003 3.13243 -0.00381 -1.03651 3.12136 1.00220 2.08962 -0.03570 -2.15486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.005466 0.001110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.591564e-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 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 12 6 11 4 5 14 11 17 6 7 8 9 13 10 15 10 16 18 12 19 20 21 1.8369 1.26 1.3973 1.4117 1.0249 1.4044 1.0227 1.4204 1.421 1.4025 1.4098 1.0942 1.4149 1.094 1.4138 1.0954 1.0941 1.5249 1.1035 1.104 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 11 3 3 6 1 1 5 5 5 9 6 6 10 7 7 10 8 8 9 2 2 4 11 11 11 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 14 14 11 17 17 6 7 7 5 8 8 9 13 13 10 15 15 10 16 16 9 18 18 4 12 12 19 20 21 20 21 21 120.1806 115.6003 116.778 122.087 116.6712 120.8659 120.0785 122.523 117.3422 118.4256 119.0022 122.5689 120.66 118.7142 120.6189 119.2828 119.6992 121.0179 120.8462 119.2109 119.9422 119.299 119.8312 120.869 121.9858 123.8311 114.177 109.16 113.6593 108.7581 108.8942 107.3455 108.8358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 14 14 4 4 14 14 3 3 17 17 3 3 7 7 3 3 6 6 1 1 5 5 5 5 13 13 6 6 15 15 7 7 16 16 2 2 2 4 4 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 4 4 4 4 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 11 17 11 17 6 7 6 7 2 12 2 12 1 8 1 8 9 13 9 13 10 15 10 15 10 16 10 16 9 18 9 18 8 18 8 18 19 20 21 19 20 -88.9938 97.9913 59.9386 -113.0763 168.731 -14.0709 20.15 -162.6518 1.2216 -177.9126 173.9484 -5.1858 -3.2456 177.4294 179.4139 0.0889 -177.2102 3.7454 0.0603 -178.984 -179.6223 0.3106 -0.301 179.6319 0.0062 -179.6911 179.0322 -0.665 0.3594 -179.9453 -179.5726 0.1228 -0.2183 -179.9104 179.4767 -0.2154 -59.2869 178.944 57.5415 119.8291 -1.94 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.55139999999994 AuxInfo=1/0/N:12,10,9,8,7,11,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21ClO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s6;s7;s8s9;s2s4;s11;s7;s3;s8;s9;s4;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.737330 0.000000 2.983829 2.790754 0.000000 4.359920 2.279206 1.410813 0.000000 2.723092 3.396578 1.446690 2.419883 0.000000 1.723775 4.317562 2.457474 3.700686 1.411740 0.000000 4.015548 3.880569 2.506803 2.857064 1.407441 2.419336 0.000000 2.682044 5.395665 3.748689 4.865932 2.448980 1.394912 2.806948 0.000000 4.501985 5.044793 3.771735 4.251488 2.430942 2.778457 1.396196 2.418773 0.000000 3.985072 5.702746 4.261026 5.085781 2.820334 2.411745 2.429498 1.397454 1.398453 0.000000 5.068588 1.215032 2.479102 1.412413 3.278523 4.472927 3.577238 5.580009 4.883775 5.749233 0.000000 6.537294 2.417563 3.783301 2.445439 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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 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22405 0.97436 1.00980 1.08662 0.92735 1.80314 1.78358 1.80233 0.22696 0.22823 0.22746 0.93174 0.68678 0.91718 0.94938 0.53480 0.95438 1.13244 0.85925 0.97311 0.83151 1.23900 1.06667 1.10640 0.40868 0.31703 0.27576 1.15938 0.83085 0.83923 0.80743 0.86281 0.94414 1.21413 0.09600 0.14060 0.44412 1.15919 0.83120 0.82680 0.70589 0.96452 1.09541 1.02825 0.21911 0.34390 0.21489 1.17440 0.81396 0.76949 0.29418 0.84499 0.92524 0.80222 -0.11377 -0.17670 0.13317 1.17429 0.81394 0.74237 0.67441 0.95029 0.78368 0.88569 0.14234 -0.05071 0.25287 1.17431 0.81412 0.75081 0.50093 0.93140 0.90168 0.81186 0.13161 0.05252 0.24903 1.17437 0.81407 0.75495 0.49832 0.90836 0.93343 0.78564 0.08496 0.05213 0.20627 1.17438 0.81414 0.75581 0.50904 0.90236 0.94262 0.77595 -0.01718 0.14840 0.22117 1.17436 0.81418 0.75362 0.50904 0.92604 0.91046 0.79378 0.12806 -0.00406 0.23597 1.17454 0.81418 0.79950 0.19528 0.86491 0.81392 0.81852 0.09491 0.12733 0.06241 1.17415 0.81431 0.72575 0.70794 0.89454 0.91447 0.94984 0.16878 0.18829 0.25209 0.51688 0.24353 0.48376 0.20348 0.51393 0.23353 0.51826 0.25211 0.49494 0.18625 0.51824 0.24636 0.50662 0.24701 0.50738 0.25186 0.50262 0.23261 1.2791 -3.1747 -2.0192 3.9739 -64.6528 -73.5395 -82.2126 -4.2707 -9.5695 -0.3138 8.8155 -0.0712 -8.7443 -4.2707 -9.5695 -0.3138 37.4191 -50.7471 8.3051 10.8844 -34.1054 -0.2584 11.2119 -18.5129 5.6978 -0.2381 -2111.5528 -901.2497 -242.5265 69.8580 -57.4850 140.6953 39.8207 1.1090 58.0833 -539.3091 -448.9353 -205.6140 -0.9371 -9.8005 24.6116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.55139999999994 AuxInfo=1/0/N:12,10,9,8,7,11,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21ClO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s6;s7;s8s9;s2s4;s11;s7;s3;s8;s9;s4;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854455 0.000000 3.029107 2.816559 0.000000 4.398105 2.331206 1.397335 0.000000 2.806368 3.468656 1.411740 2.434951 0.000000 1.836881 4.404742 2.453693 3.724101 1.420417 0.000000 4.119283 3.927568 2.483833 2.893277 1.421019 2.427145 0.000000 2.799831 5.471700 3.753046 4.906278 2.475717 1.402454 2.829198 0.000000 4.629624 5.090202 3.765022 4.300614 2.459706 2.792785 1.409832 2.441051 0.000000 4.120693 5.769193 4.269909 5.142433 2.859394 2.431055 2.455708 1.414913 1.413813 0.000000 5.127302 1.259959 2.451499 1.404415 3.315756 4.522285 3.626491 5.642793 4.946426 5.824125 0.000000 6.609783 2.460147 3.782652 2.460090 4.644171 5.945846 4.676068 7.011695 5.964865 7.024036 1.524931 0.000000 4.976330 3.740420 2.716431 2.561523 2.170382 3.418978 1.094182 3.923268 2.180881 3.448580 3.184100 3.939712 0.000000 2.538722 2.877408 1.024872 2.059245 2.084967 2.630691 3.364797 4.025661 4.536680 4.810815 2.802987 4.195854 3.699468 0.000000 2.910044 6.299342 4.617322 5.857455 3.456923 2.164270 3.923013 1.094010 3.441351 2.189555 6.573641 7.991155 5.017017 4.714439 0.000000 5.724961 5.712437 4.646692 4.950185 3.445214 3.888143 2.166760 3.435705 1.095393 2.178239 5.496625 6.309949 2.501772 5.491364 4.352717 0.000000 5.042829 3.243505 2.069148 1.022698 3.036366 4.345330 3.298610 5.478418 4.681772 5.619591 2.119438 2.606636 2.788034 2.763700 6.448695 5.225419 0.000000 4.976824 6.763116 5.363912 6.215169 3.953533 3.422898 3.449659 2.177003 2.187098 1.094145 6.857502 8.018993 4.356908 5.886826 2.522968 2.521956 6.669007 0.000000 7.068514 2.787152 4.415823 3.181094 5.433708 6.649347 5.643744 7.796959 6.953990 7.934804 2.155821 1.103452 4.984783 4.610225 8.721891 7.356153 3.341248 8.949512 0.000000 6.937176 3.370465 3.954450 2.557726 4.833074 6.204416 4.764424 7.260416 6.066671 7.204965 2.212533 1.103967 3.916821 4.493456 8.274920 6.347735 2.254432 8.196662 1.795909 0.000000 7.200469 2.770479 4.445767 3.198512 5.052909 6.351868 4.833331 7.268684 5.977344 7.110384 2.150458 1.103212 4.019876 4.938712 8.270358 6.169102 3.414508 8.029845 1.777791 1.795060 0.000000 1.2183668 0.5133518 0.3954686 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4123 LenP2D= 14016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.36D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -954.007666666527 -953.924211218100 0.083455448426 -954.191999438637 -0.267788220536 -954.211586661891 -0.019587223254 -954.282990599362 -0.071403937471 -954.286862988406 -0.003872389043 -954.287425123541 -0.000562135135 -954.287474652734 -0.000049529193 -954.287477666366 -0.000003013632 -954.287578112648 -0.000100446282 -954.287577880917 0.000000231731 -954.287578243747 -0.000000362829 -954.287578345716 -0.000000101969 -954.287578359435 -0.000000013720 -954.287578360645 -0.000000001210 -954.287578360697 -0.000000000052 -954.287578360713 -0.000000000016 -954.287578361 17 9.511531908266e+02 -3.758998572426e+03 1.096942264454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.03241658e-01 -1.24902293e+00 -7.94405337e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004584330 0.047759853 -0.007178039 -0.011172920 0.039926408 0.056705919 -0.001249773 0.006788346 0.021175217 0.001933434 -0.007537289 -0.007638972 0.008940619 0.007319990 -0.009475142 -0.003085082 -0.031891321 0.004244452 0.006225627 -0.001564622 -0.002233951 -0.005381214 0.002480094 0.002638870 -0.001168929 -0.010029012 0.002243688 -0.009580940 -0.005681183 0.003380142 -0.003858419 -0.028362949 -0.054192927 0.017105225 -0.007314124 0.004744394 0.004744470 -0.000737906 -0.001244166 -0.003540344 -0.006548223 -0.008128981 -0.001122671 0.002136777 0.000217184 0.000127356 -0.003496524 0.000551241 0.006423352 -0.000556549 0.000239026 -0.003943727 -0.001480103 0.001207266 0.000211796 0.001352985 -0.004636003 -0.003102581 -0.004136720 -0.002164600 -0.003089609 0.001572073 -0.000454620 0.056705919 0.014863824 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -954.300896913957 -954.300910913675 -0.000013999718 -954.300910907136 0.000000006539 -954.300910935329 -0.000000028192 -954.300910940589 -0.000000005260 -954.300910941919 -0.000000001330 -954.300910941982 -0.000000000064 -954.300910942002 -0.000000000020 -954.300910942 8 9.505980748659e+02 -3.737832407035e+03 1.086707945693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.707867 -18.745722 -14.070398 -14.056538 -10.017260 -9.965528 -9.963851 -9.918570 -9.916182 -9.913133 -9.912455 -9.908325 -9.186804 -7.012295 -6.999013 -6.998629 -0.973547 -0.922350 -0.819740 -0.772013 -0.758070 -0.691281 -0.674482 -0.656363 -0.578912 -0.556331 -0.551552 -0.507314 -0.493323 -0.445789 -0.436417 -0.411921 -0.411433 -0.398165 -0.384543 -0.376515 -0.363468 -0.353187 -0.333668 -0.329925 -0.317609 -0.291747 -0.282779 -0.277579 -0.242583 -0.224559 -0.216540 -0.189152 -0.044346 -0.037158 -0.030631 -0.021042 0.038351 0.072829 0.095512 0.100837 0.112620 0.117244 0.129036 0.135492 0.141819 0.143811 0.153610 0.167753 0.196850 0.202953 0.209326 0.238780 0.244074 0.246577 0.257118 0.267800 0.275102 0.305708 0.314998 0.333972 0.343532 0.345639 0.351360 0.357598 0.369825 0.374649 0.382925 0.391550 0.401502 0.408773 0.413279 0.438538 0.443129 0.469426 0.485179 0.496259 0.505877 0.531412 0.569645 0.574979 0.594694 0.608702 0.614870 0.622867 0.660382 0.683931 0.691161 0.701121 0.721918 0.757767 0.782021 0.803231 0.820460 0.840504 0.882379 0.886434 0.909164 0.925994 0.951509 0.963165 0.987223 1.025832 1.053219 1.091455 1.103674 1.134118 1.161686 1.191389 1.213873 1.267609 1.323720 1.440078 1.488991 1.657952 5.874888 5.908688 5.922794 8.826004 22.258080 22.376493 22.527453 22.570402 22.591939 22.642606 22.660676 22.765853 31.412982 31.502567 41.533613 217.728769 137.016900 29.117565 22.047285 22.047596 15.958949 15.956150 15.955579 15.955170 15.955359 15.956145 15.955200 15.956268 21.398238 20.479644 20.496885 20.497932 2.249053 2.368689 1.938877 2.326319 1.950057 1.585399 1.829485 1.799269 1.601415 1.607934 1.606182 1.504483 1.462337 1.437957 1.553015 1.340133 1.264557 1.334369 1.590105 1.231507 1.313067 2.027073 1.489247 1.494806 1.542748 1.938577 1.338595 2.334748 2.020081 1.487268 2.350372 1.630448 1.490762 2.061931 1.648992 2.669711 1.568334 1.825512 1.652544 1.581534 1.543323 1.478941 1.201957 1.191779 1.300869 1.209800 1.317139 1.226052 1.524926 1.778000 1.074220 1.427655 1.240266 1.550311 1.301786 1.431498 1.404704 1.503556 1.628577 1.393141 1.507947 1.794006 2.165508 2.161983 2.043052 1.783863 1.976434 1.755294 1.803481 1.894844 2.111983 2.116627 1.961219 2.127649 2.771963 1.787079 2.425987 2.713536 2.265603 2.344427 2.139011 2.208595 2.783054 2.289927 2.228231 2.974989 2.463551 3.018935 2.724567 2.684526 2.645380 2.980609 2.663385 2.852364 2.859073 2.894188 2.944005 2.951506 2.875761 2.850566 2.880297 3.120136 2.545221 2.673297 3.001752 2.624715 3.099014 2.593961 3.018951 2.829395 3.604557 3.065908 3.852596 5.070035 16.517579 16.580235 16.514619 34.867671 57.409732 57.407266 57.407365 57.406170 57.386188 57.393563 57.396943 57.381995 80.084989 80.057003 105.846574 561.946722 9.505980748659D+02 PT2157.900S 2018-04-13T13:55:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O N N C C C C C C C C H H H H H H H H H -0.011951 -0.209859 -0.338706 -0.389172 0.532810 -0.369173 -0.318279 -0.212502 -0.226696 -0.241441 0.234505 -0.790166 0.239584 0.312766 0.252542 0.229635 0.318804 0.235398 0.246370 0.240763 0.264767 0.00000 -9.96553 -9.96385 -9.91857 -9.91618 -9.91313 -9.91246 -9.90833 -9.18680 -7.01230 -6.99901 -6.99863 -0.97355 -0.92235 -0.81974 -0.77201 -0.75807 -0.69128 -0.67448 -0.65636 -0.57891 -0.55633 -0.55155 -0.50731 -0.49332 -0.44579 -0.43642 -0.41192 -0.41143 -0.39817 -0.38454 -0.37651 -0.36347 -0.35319 -0.33367 -0.32993 -0.31761 -0.29175 -0.28278 -0.27758 -0.24258 -0.22456 -0.21654 -0.18915 -0.04435 -0.03716 -0.03063 -0.02104 0.03835 0.07283 0.09551 0.10084 0.11262 0.11724 0.12904 0.13549 0.14182 0.14381 0.15361 0.16775 0.19685 0.20295 0.20933 0.23878 0.24407 0.24658 0.25712 0.26780 0.27510 0.30571 0.31500 0.33397 0.34353 0.34564 0.35136 0.35760 0.36983 0.37465 0.38292 0.39155 0.40150 0.40877 0.41328 0.43854 0.44313 0.46943 0.48518 0.49626 0.50588 0.53141 0.56965 0.57498 0.59469 0.60870 0.61487 0.62287 0.66038 0.68393 0.69116 0.70112 0.72192 0.75777 0.78202 0.80323 0.82046 0.84050 0.88238 0.88643 0.90916 0.92599 0.95151 0.96316 0.98722 1.02583 1.05322 1.09145 1.10367 1.13412 1.16169 1.19139 1.21387 1.26761 1.32372 1.44008 1.48899 1.65795 5.87489 5.90869 5.92279 8.82600 22.25808 22.37649 22.52745 22.57040 22.59194 22.64261 22.66068 22.76585 31.41298 31.50257 41.53361 217.72877 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70787 -18.74572 -14.07040 -14.05654 -10.01726 -9.96553 -9.96385 -9.91857 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22402 0.97465 1.01024 1.08603 0.93462 1.80258 1.78298 1.80195 0.22736 0.22891 0.22785 0.92018 0.67080 0.90803 0.96675 0.59784 0.96696 1.13253 0.85918 0.97689 0.85015 1.24890 1.05102 1.07519 0.42350 0.32886 0.28231 1.15911 0.83121 0.81732 0.75011 0.87872 0.96712 1.24837 0.11076 0.15179 0.45754 1.15919 0.83121 0.82815 0.69653 0.94824 1.11592 1.02233 0.20377 0.36654 0.20957 1.17440 0.81402 0.77087 0.28294 0.84302 0.92464 0.80457 -0.12482 -0.20554 0.14066 1.17442 0.81396 0.73764 0.71412 0.94026 0.72874 0.88211 0.11296 -0.03417 0.24884 1.17433 0.81416 0.74976 0.51211 0.92805 0.88777 0.81548 0.13287 0.07132 0.24099 1.17439 0.81411 0.75589 0.51338 0.90555 0.92475 0.78365 0.08529 0.05854 0.20041 1.17442 0.81416 0.75630 0.51900 0.89472 0.93454 0.77367 -0.01551 0.14267 0.21982 1.17438 0.81422 0.75234 0.52121 0.91999 0.89403 0.80007 0.12866 0.00549 0.24190 1.17462 0.81421 0.80019 0.22031 0.85707 0.79060 0.81175 0.09930 0.12828 0.05603 1.17419 0.81435 0.72721 0.70796 0.88992 0.91484 0.93502 0.17334 0.20608 0.21861 0.51330 0.24657 0.48612 0.19383 0.51170 0.23699 0.51554 0.25829 0.49264 0.18828 0.51485 0.25214 0.50320 0.23771 0.51017 0.27585 0.50297 0.23581 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O N N C C C C C C C C H H H H H H H H H -0.075596 -0.228531 -0.372044 -0.381457 0.575251 -0.318898 -0.326848 -0.215956 -0.213796 -0.252291 0.247643 -0.761525 0.240140 0.320052 0.251312 0.226167 0.319079 0.233010 0.259098 0.213976 0.261214 0.00000 5.88195080e-01 -1.22164221e+00 -1.02602088e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4950 -3.1051 -2.6079 4.3218 -64.5901 -74.4743 -81.4332 -3.6505 -11.1693 -1.9358 8.9091 -0.9751 -7.9340 -3.6505 -11.1693 -1.9358 39.3356 -50.1782 9.5788 12.9040 -32.8065 0.6124 12.1397 -17.9196 7.7249 -1.3262 -2161.2709 -930.3987 -265.4788 77.2643 -67.2433 147.3893 59.7145 -4.5368 84.5671 -553.3644 -470.0167 -205.8391 5.7874 -13.1660 24.9038 0 -954.3009109 9.429E-9 1.78E-5 6.6236731,-0.7249657,-5.8987073,-2.7140246,-8.3040979,-1.4391891 C01 [X(C8H9Cl1N2O1)] 0.5881951 -1.2216422 -1.0260209 @ -0.000001421 0.000026470 -0.000001739 0.000006325 -0.000001722 0.000033128 -0.000001328 -0.000006510 0.000041795 -0.000021343 0.000016913 0.000010065 0.000019869 0.000026342 -0.000030082 -0.000006677 -0.000045398 0.000007401 0.000002365 -0.000009548 0.000003865 -0.000001627 0.000012204 -0.000005743 0.000003366 0.000000078 -0.000005504 0.000004346 -0.000005161 0.000004999 -0.000004920 -0.000002558 -0.000090905 -0.000037667 0.000007158 -0.000009858 0.000002953 -0.000001810 -0.000000296 0.000002691 -0.000009451 0.000005579 0.000000301 -0.000003988 0.000002193 0.000000826 -0.000002238 -0.000002044 -0.000002025 -0.000007866 0.000008092 0.000001199 -0.000004203 -0.000001923 0.000012403 0.000002482 0.000010672 0.000009708 0.000004051 0.000009648 0.000010656 0.000004757 0.000010657 175.55139999999994 AuxInfo=1/0/N:12,10,9,8,7,11,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21ClO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s6;s7;s8s9;s2s4;s11;s7;s3;s8;s9;s4;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000289385 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.55139999999994 0 1 AuxInfo=1/0/N:12,10,9,8,7,11,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21ClO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s6;s7;s8s9;s2s4;s11;s7;s3;s8;s9;s4;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29432.inp" -scrdir="/scratch/" chk=000289385-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 000289385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000112 0.000031 0.037587 0.012539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.420109e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 746.2255115196 146 336 146 48 48 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 21 21 21 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 0 175.55139999999994 AuxInfo=1/0/N:12,10,9,8,7,11,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21ClO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s6;s7;s8s9;s2s4;s11;s7;s3;s8;s9;s4;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854455 0.000000 3.029107 2.816559 0.000000 4.398104 2.331205 1.397334 0.000000 2.806368 3.468656 1.411739 2.434950 0.000000 1.836881 4.404742 2.453694 3.724101 1.420417 0.000000 4.119283 3.927568 2.483833 2.893276 1.421020 2.427145 0.000000 2.799831 5.471701 3.753046 4.906278 2.475717 1.402453 2.829198 0.000000 4.629624 5.090202 3.765022 4.300613 2.459706 2.792784 1.409832 2.441051 0.000000 4.120692 5.769193 4.269908 5.142433 2.859394 2.431054 2.455708 1.414912 1.413813 0.000000 5.127302 1.259958 2.451498 1.404415 3.315756 4.522286 3.626491 5.642794 4.946426 5.824124 0.000000 6.609784 2.460147 3.782651 2.460090 4.644171 5.945846 4.676068 7.011696 5.964865 7.024036 1.524932 0.000000 4.976330 3.740419 2.716431 2.561523 2.170382 3.418978 1.094182 3.923268 2.180881 3.448580 3.184100 3.939713 0.000000 2.538723 2.877408 1.024871 2.059244 2.084966 2.630691 3.364797 4.025661 4.536680 4.810814 2.802987 4.195854 3.699468 0.000000 2.910044 6.299342 4.617323 5.857454 3.456924 2.164270 3.923014 1.094010 3.441351 2.189554 6.573641 7.991156 5.017017 4.714439 0.000000 5.724961 5.712437 4.646692 4.950185 3.445214 3.888143 2.166760 3.435704 1.095393 2.178239 5.496625 6.309949 2.501772 5.491364 4.352717 0.000000 5.042828 3.243504 2.069147 1.022698 3.036365 4.345330 3.298610 5.478418 4.681772 5.619590 2.119437 2.606637 2.788034 2.763699 6.448695 5.225419 0.000000 4.976824 6.763116 5.363912 6.215168 3.953534 3.422897 3.449659 2.177004 2.187098 1.094145 6.857502 8.018993 4.356907 5.886825 2.522969 2.521955 6.669006 0.000000 7.068514 2.787151 4.415823 3.181095 5.433707 6.649348 5.643743 7.796959 6.953989 7.934804 2.155821 1.103452 4.984783 4.610224 8.721891 7.356153 3.341249 8.949512 0.000000 6.937176 3.370464 3.954450 2.557726 4.833074 6.204416 4.764424 7.260415 6.066670 7.204965 2.212533 1.103966 3.916821 4.493455 8.274920 6.347735 2.254432 8.196661 1.795909 0.000000 7.200469 2.770478 4.445767 3.198511 5.052908 6.351868 4.833331 7.268684 5.977343 7.110383 2.150458 1.103212 4.019875 4.938712 8.270358 6.169102 3.414508 8.029845 1.777791 1.795059 0.000000 C8H9ClN2O 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 0 175.55139999999994 AuxInfo=1/0/N:12,10,9,8,7,11,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21ClO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s6;s7;s8s9;s2s4;s11;s7;s3;s8;s9;s4;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2183671 0.5133518 0.3954686 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= 4465 NPrTT= 22433 LenC2= 4123 LenP2D= 14016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.36D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -954.020509866786 -953.858535961760 0.161973905025 -954.207000448260 -0.348464486500 -954.236167325802 -0.029166877542 -954.293156099559 -0.056988773756 -954.300059975503 -0.006903875944 -954.300815569373 -0.000755593870 -954.300854533082 -0.000038963709 -954.300858219526 -0.000003686444 -954.300888911717 -0.000030692190 -954.300888680168 0.000000231548 -954.300889031346 -0.000000351177 -954.300889148608 -0.000000117262 -954.300889182584 -0.000000033976 -954.300889183916 -0.000000001332 -954.300889183942 -0.000000000026 -954.300889183945 -0.000000000003 -954.300889184 17 9.505981231634e+02 -3.737832592892e+03 1.086708069025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177104. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.13D-15 1.52D-09 XBig12= 2.41D+02 8.99D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.13D-15 1.52D-09 XBig12= 5.59D+01 1.88D+00. 63 vectors produced by pass 2 Test12= 7.13D-15 1.52D-09 XBig12= 3.48D-01 6.46D-02. 63 vectors produced by pass 3 Test12= 7.13D-15 1.52D-09 XBig12= 2.17D-04 1.61D-03. 49 vectors produced by pass 4 Test12= 7.13D-15 1.52D-09 XBig12= 4.26D-08 2.15D-05. 6 vectors produced by pass 5 Test12= 7.13D-15 1.52D-09 XBig12= 3.14D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.52D-09 XBig12= 7.54D-16 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 309 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.069 3.102 123.997 11.390 -0.053 68.179 235.083 5.699 245.899 33.149 -1.484 131.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT710.800S 2018-04-13T13:58:22.000+02:00 -100.70788 -18.74571 -14.07038 -14.05653 -10.01725 -9.96553 -9.96385 -9.91857 -9.91618 -9.91313 -9.91245 -9.90833 -9.18682 -7.01231 -6.99902 -6.99864 -0.97354 -0.92234 -0.81974 -0.77201 -0.75807 -0.69128 -0.67448 -0.65636 -0.57891 -0.55633 -0.55155 -0.50731 -0.49332 -0.44579 -0.43641 -0.41192 -0.41143 -0.39816 -0.38454 -0.37651 -0.36347 -0.35318 -0.33367 -0.32992 -0.31761 -0.29175 -0.28278 -0.27758 -0.24257 -0.22456 -0.21653 -0.18915 -0.04435 -0.03715 -0.03063 -0.02104 0.03836 0.07283 0.09551 0.10084 0.11263 0.11725 0.12905 0.13550 0.14182 0.14381 0.15361 0.16776 0.19686 0.20296 0.20935 0.23882 0.24410 0.24660 0.25712 0.26780 0.27512 0.30574 0.31500 0.33398 0.34356 0.34565 0.35137 0.35761 0.36984 0.37465 0.38294 0.39156 0.40147 0.40878 0.41327 0.43853 0.44313 0.46943 0.48520 0.49626 0.50588 0.53143 0.56965 0.57501 0.59472 0.60870 0.61487 0.62287 0.66040 0.68392 0.69116 0.70110 0.72192 0.75778 0.78201 0.80323 0.82045 0.84050 0.88238 0.88644 0.90916 0.92599 0.95151 0.96317 0.98722 1.02583 1.05323 1.09146 1.10372 1.13411 1.16176 1.19142 1.21389 1.26763 1.32375 1.44008 1.48900 1.65798 5.87486 5.90869 5.92278 8.82598 22.25808 22.37651 22.52745 22.57040 22.59195 22.64261 22.66068 22.76585 31.41300 31.50257 41.53362 217.72876 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 Cl O N N C C C C C C C C H H H H H H H H H -0.075583 -0.228567 -0.372109 -0.381468 0.575287 -0.318784 -0.327066 -0.215989 -0.213796 -0.252253 0.247754 -0.761511 0.240221 0.320038 0.251321 0.226185 0.319061 0.232991 0.259077 0.213978 0.261213 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N N C C C C C C C C -0.075583 -0.228567 -0.052070 -0.062407 0.575287 -0.318784 -0.086845 0.035332 0.012389 -0.019262 0.247754 -0.027244 0.00000 -7.85678116e-01 8.64654283e-01 -1.23544190e+00 1.43068953e+02 3.10223999e+00 1.23996964e+02 1.13901712e+01 -5.26178357e-02 6.81791413e+01 -0.0031 -0.0021 -0.0014 3.2028 6.3610 8.4293 38.4773 43.1717 70.2573 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 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