Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.3649,.0243,.4256;-.2066,-1.2546,-.0268;.1723,.2203,1.6854;.2294,.953,-.4782;-1.8436,.3037,.4674;-2.4987,-.2365,-.2858;1.8367,.9404,-.6598;2.1219,-.3237,2.0224;4.5445,3.408,-.064;-5.6836,-2.7026,-.3084;2.8126,.793,-.5551;3.3437,1.6589,-.6195;-3.2059,-.8649,-1.1153;-3.7967,-1.5621,-.711;2.9576,.279,.343;-2.6613,-1.2961,-1.7834;4.1493,2.9334,-.8003;4.7595,2.9966,-1.5407;2.995,-.4082,1.6121;3.1903,-1.35,1.57;-4.7417,-2.7095,-.1203;-4.636,-3.071,.763;-2.0934,1.2252,.6033; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 641.8908811466 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.843e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.060 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.3649,.0243,.4256;-.2066,-1.2546,-.0268;.1723,.2203,1.6854;.2294,.953,-.4782;-1.8436,.3037,.4674;-2.4987,-.2365,-.2858;1.8367,.9404,-.6598;2.1219,-.3237,2.0224;4.5445,3.408,-.064;-5.6836,-2.7026,-.3084;2.8126,.793,-.5551;3.3437,1.6589,-.6195;-3.2059,-.8649,-1.1153;-3.7967,-1.5621,-.711;2.9576,.279,.343;-2.6613,-1.2961,-1.7834;4.1493,2.9334,-.8003;4.7595,2.9966,-1.5407;2.995,-.4082,1.6121;3.1903,-1.35,1.57;-4.7417,-2.7095,-.1203;-4.636,-3.071,.763;-2.0934,1.2252,.6033; -782.04820902 641.89088115 -1423.93909016 -2349.88865026 925.94956010 -1559.38410457 777.33589555 2.00606213 45.999979334890 45.999979334890 91.999958669779 -49.270247469601 -4.187357172679 -53.457604642281 0 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.4464 -685.0289 -684.8205 -535.8202 -535.0511 -534.9872 -534.9544 -534.8241 -534.4320 -195.7682 -39.1809 -37.9397 -37.7447 -36.2783 -35.4269 -35.0283 -34.8065 -34.6280 -34.2530 -22.0318 -21.7134 -21.4664 -21.1559 -20.8666 -20.7525 -20.6394 -20.2777 -19.5657 -18.8320 -18.4712 -17.6618 -17.3293 -16.7144 -16.5381 -16.3915 -16.0785 -15.9813 -15.6359 -15.5244 -15.3041 -14.9086 -14.8673 -14.7646 -14.7112 -14.4791 -14.2100 -0.7685 -0.4655 -0.1711 0.2811 0.8854 1.7507 1.7725 2.1837 2.4221 3.9578 4.3645 4.4964 5.1829 5.5920 5.9838 6.1230 7.2357 8.2634 9.0187 10.3502 11.6667 16.8773 17.6403 18.2012 18.4773 19.2227 19.4489 19.7526 20.2993 21.1404 21.2420 21.6832 22.0587 22.2185 22.5162 22.6184 23.0470 23.5580 24.0937 24.1891 25.4659 25.7964 26.8810 27.0941 27.3470 27.6644 28.1028 28.3683 28.4399 28.5004 29.0223 29.1693 29.2715 29.6448 30.2919 30.8428 30.8657 31.1501 31.6537 31.7566 32.5060 32.7877 33.2012 34.2080 35.2012 36.1589 36.9686 37.4741 39.2744 41.8787 42.2787 42.3182 42.6410 43.0699 43.4902 43.7555 43.8492 43.8929 43.9329 44.0673 44.1321 44.5497 44.7258 44.7842 44.9397 45.2457 45.4676 45.5340 45.8937 46.1837 46.6926 47.2189 48.4681 48.4947 49.3133 49.9052 50.0904 52.6470 56.6961 61.1066 61.4221 61.6356 61.9504 63.6221 63.7784 64.8223 66.3688 67.9363 68.2590 68.6320 69.0518 69.7883 72.6585 73.7986 75.0217 77.1680 78.9205 84.3019 85.5998 85.9377 267.0507 683.5740 683.8273 687.1400 689.4148 693.0545 693.8754 886.6412 887.6637 895.9186 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.749375 -0.355095 -0.372503 -0.408237 -0.757825 0.546688 0.524140 0.487952 0.470385 0.462707 -0.876716 0.515102 -0.867781 0.500466 0.514911 0.473391 -0.829256 0.471682 -0.836976 0.470372 -0.830145 0.461222 0.486139 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2506 9.3551 9.3725 9.4082 8.7578 0.4533 0.4759 0.5120 0.5296 0.5373 8.8767 0.4849 8.8678 0.4995 0.4851 0.5266 8.8293 0.5283 8.8370 0.5296 8.8301 0.5388 0.5139 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7494 -0.3551 -0.3725 -0.4082 -0.7578 0.5467 0.5241 0.4880 0.4704 0.4627 -0.8767 0.5151 -0.8678 0.5005 0.5149 0.4734 -0.8293 0.4717 -0.8370 0.4704 -0.8301 0.4612 0.4861 3.5822 1.0576 1.0432 1.0062 1.8871 0.7037 0.7478 0.7676 0.7629 0.7692 1.7194 0.7619 1.7124 0.7744 0.7571 0.7624 1.7383 0.7616 1.7501 0.7633 1.7237 0.7706 0.7489 3.5822 1.0576 1.0432 1.0062 1.8871 0.7037 0.7478 0.7676 0.7629 0.7692 1.7194 0.7619 1.7124 0.7744 0.7571 0.7624 1.7383 0.7616 1.7501 0.7633 1.7237 0.7706 0.7489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0169 0.9464 0.8192 0.7249 0.1439 0.3867 0.7357 0.3091 0.5978 0.7035 0.7610 0.7679 0.5515 0.5097 0.2052 0.5955 0.7565 0.1749 0.2451 0.7597 0.7618 0.7692 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007226677 -781.983986799981 1.20837 -0.82882 0.37955 0.05333 0.23439 0.28773 -2.95096 2.69838 -0.25258 0.53911 1.37031 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.3618,.0251,.4237;-.2019,-1.2533,-.0292;.1727,.2213,1.6845;.2322,.9554,-.4785;-1.8414,.3028,.4642;-2.4992,-.2372,-.2859;1.8371,.9401,-.66;2.1194,-.3235,2.0211;4.5412,3.406,-.0621;-5.6839,-2.7056,-.3052;2.8129,.7907,-.5557;3.3451,1.6561,-.6206;-3.2091,-.863,-1.1153;-3.8013,-1.5593,-.711;2.9578,.2783,.3433;-2.6665,-1.294,-1.785;4.1477,2.9313,-.7996;4.7585,2.9976,-1.5393;2.9938,-.4067,1.6131;3.1929,-1.348,1.5747;-4.7417,-2.707,-.1188;-4.6314,-3.0737,.7618;-2.0931,1.2231,.6036; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 641.9792940307 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.843e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.040 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.3618,.0251,.4237;-.2019,-1.2533,-.0292;.1727,.2213,1.6845;.2322,.9554,-.4785;-1.8414,.3028,.4642;-2.4992,-.2372,-.2859;1.8371,.9401,-.66;2.1194,-.3235,2.0211;4.5412,3.406,-.0621;-5.6839,-2.7056,-.3052;2.8129,.7907,-.5557;3.3451,1.6561,-.6206;-3.2091,-.863,-1.1153;-3.8013,-1.5593,-.711;2.9578,.2783,.3433;-2.6665,-1.294,-1.785;4.1477,2.9313,-.7996;4.7585,2.9976,-1.5393;2.9938,-.4067,1.6131;3.1929,-1.348,1.5747;-4.7417,-2.707,-.1188;-4.6314,-3.0737,.7618;-2.0931,1.2231,.6036; -782.04822626 641.97929403 -1424.02752030 -2350.06756554 926.04004524 -1559.38535122 777.33712495 2.00606056 45.999979956018 45.999979956018 91.999959912036 -49.270478487072 -4.187432942629 -53.457911429701 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.4496 -685.0328 -684.8217 -535.8116 -535.0530 -534.9811 -534.9502 -534.8189 -534.4343 -195.7714 -39.1844 -37.9442 -37.7478 -36.2709 -35.4231 -35.0282 -34.8017 -34.6271 -34.2524 -22.0252 -21.7122 -21.4630 -21.1552 -20.8657 -20.7525 -20.6372 -20.2836 -19.5676 -18.8346 -18.4733 -17.6644 -17.3305 -16.7109 -16.5373 -16.3924 -16.0790 -15.9749 -15.6370 -15.5210 -15.3063 -14.9090 -14.8681 -14.7608 -14.7078 -14.4765 -14.2140 -0.7670 -0.4654 -0.1692 0.2833 0.8888 1.7487 1.7811 2.1814 2.4275 3.9573 4.3711 4.5046 5.1886 5.5932 5.9927 6.1323 7.2402 8.2592 9.0190 10.3560 11.6667 16.8715 17.6405 18.2028 18.4788 19.2216 19.4484 19.7521 20.3013 21.1381 21.2390 21.6804 22.0584 22.2204 22.5160 22.6175 23.0433 23.5611 24.1023 24.1946 25.4659 25.7992 26.8797 27.0944 27.3501 27.6681 28.1062 28.3771 28.4462 28.5049 29.0197 29.1767 29.2742 29.6459 30.2936 30.8329 30.8635 31.1404 31.6536 31.7608 32.5036 32.7852 33.1952 34.2067 35.2133 36.1586 36.9931 37.4921 39.2855 41.8799 42.2795 42.3187 42.6473 43.0798 43.4929 43.7608 43.8546 43.8935 43.9339 44.0680 44.1396 44.5458 44.7342 44.7868 44.9334 45.2572 45.4624 45.5405 45.8997 46.1934 46.6964 47.2274 48.4733 48.4935 49.3128 49.9067 50.0884 52.6502 56.6701 61.1040 61.4265 61.6344 61.9666 63.6234 63.7636 64.8278 66.3676 67.9338 68.2663 68.6273 69.0736 69.7971 72.7012 73.8524 75.0542 77.2021 78.9148 84.3098 85.5966 85.9422 267.0531 683.5830 683.8297 687.1541 689.4209 693.0705 693.8783 886.6427 887.6607 895.9259 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.749796 -0.354897 -0.372348 -0.408041 -0.758319 0.546637 0.524181 0.488035 0.470391 0.462854 -0.876856 0.515062 -0.867964 0.500621 0.514888 0.473297 -0.829245 0.471733 -0.837244 0.470379 -0.830381 0.461346 0.486077 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2502 9.3549 9.3723 9.4080 8.7583 0.4534 0.4758 0.5120 0.5296 0.5371 8.8769 0.4849 8.8680 0.4994 0.4851 0.5267 8.8292 0.5283 8.8372 0.5296 8.8304 0.5387 0.5139 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7498 -0.3549 -0.3723 -0.4080 -0.7583 0.5466 0.5242 0.4880 0.4704 0.4629 -0.8769 0.5151 -0.8680 0.5006 0.5149 0.4733 -0.8292 0.4717 -0.8372 0.4704 -0.8304 0.4613 0.4861 3.5816 1.0579 1.0434 1.0064 1.8862 0.7038 0.7476 0.7675 0.7629 0.7690 1.7193 0.7619 1.7121 0.7742 0.7570 0.7624 1.7384 0.7615 1.7497 0.7633 1.7235 0.7705 0.7490 3.5816 1.0579 1.0434 1.0064 1.8862 0.7038 0.7476 0.7675 0.7629 0.7690 1.7193 0.7619 1.7121 0.7742 0.7570 0.7624 1.7384 0.7615 1.7497 0.7633 1.7235 0.7705 0.7490 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.0172 0.9463 0.8192 0.7240 0.1442 0.3867 0.7358 0.3091 0.5974 0.7031 0.7610 0.7678 0.5515 0.5098 0.2053 0.5953 0.7566 0.1750 0.2449 0.7597 0.7618 0.7690 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007228265 -781.983999324956 1.18510 -0.81054 0.37457 0.03777 0.23995 0.27773 -2.93576 2.68916 -0.24659 0.52748 1.34076 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.3563,.0264,.4207;-.1927,-1.2503,-.0349;.173,.2209,1.6839;.2387,.9603,-.4767;-1.8374,.3012,.4568;-2.4968,-.2356,-.2928;1.8384,.9348,-.6628;2.1157,-.3207,2.0193;4.5347,3.4015,-.0575;-5.6849,-2.7098,-.2971;2.8146,.7854,-.5579;3.3453,1.6522,-.6224;-3.2181,-.8588,-1.1151;-3.8052,-1.5578,-.7074;2.9591,.2749,.3424;-2.6829,-1.2857,-1.7933;4.1445,2.9277,-.7974;4.7566,2.9995,-1.5355;2.9926,-.4023,1.616;3.1984,-1.3424,1.5859;-4.7418,-2.7044,-.1157;-4.6225,-3.0795,.7602;-2.0928,1.219,.605; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 642.0659135601 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.837e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.026 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.3563,.0264,.4207;-.1927,-1.2503,-.0349;.173,.2209,1.6839;.2387,.9603,-.4767;-1.8374,.3012,.4568;-2.4968,-.2356,-.2928;1.8384,.9348,-.6628;2.1157,-.3207,2.0193;4.5347,3.4015,-.0575;-5.6849,-2.7098,-.2971;2.8146,.7854,-.5579;3.3453,1.6522,-.6224;-3.2181,-.8588,-1.1151;-3.8052,-1.5578,-.7074;2.9591,.2749,.3424;-2.6829,-1.2857,-1.7933;4.1445,2.9277,-.7974;4.7566,2.9995,-1.5355;2.9926,-.4023,1.616;3.1984,-1.3424,1.5859;-4.7418,-2.7044,-.1157;-4.6225,-3.0795,.7602;-2.0928,1.219,.605; -782.04825703 642.06591356 -1424.11417059 -2350.24104111 926.12687052 -1559.38563511 777.33737808 2.00606028 45.999981230433 45.999981230433 91.999962460866 -49.270619412064 -4.187533905636 -53.458153317699 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.4591 -685.0430 -684.8230 -535.7896 -535.0546 -534.9829 -534.9432 -534.8030 -534.4409 -195.7763 -39.1927 -37.9532 -37.7535 -36.2542 -35.4178 -35.0276 -34.7939 -34.6274 -34.2503 -22.0122 -21.7078 -21.4602 -21.1538 -20.8646 -20.7476 -20.6349 -20.2918 -19.5737 -18.8408 -18.4774 -17.6671 -17.3303 -16.7051 -16.5375 -16.3952 -16.0804 -15.9621 -15.6418 -15.5163 -15.3099 -14.9110 -14.8683 -14.7556 -14.7024 -14.4773 -14.2198 -0.7636 -0.4663 -0.1651 0.2825 0.8899 1.7476 1.7957 2.1779 2.4382 3.9547 4.3722 4.5164 5.1960 5.6024 6.0021 6.1468 7.2613 8.2492 9.0152 10.3613 11.6699 16.8626 17.6532 18.2053 18.4813 19.2202 19.4399 19.7458 20.2864 21.1331 21.2345 21.6795 22.0584 22.2227 22.5153 22.6132 23.0421 23.5639 24.1219 24.2035 25.4599 25.8020 26.8791 27.0985 27.3591 27.6734 28.1133 28.3862 28.4452 28.5138 29.0123 29.1828 29.2710 29.6587 30.2910 30.8116 30.8589 31.1158 31.6527 31.7678 32.5008 32.7755 33.1830 34.2051 35.2300 36.1791 37.0267 37.5281 39.3075 41.8806 42.2791 42.3300 42.6593 43.1027 43.4957 43.7701 43.8621 43.9049 43.9365 44.0693 44.1375 44.5410 44.7482 44.7947 44.9170 45.2779 45.4596 45.5532 45.8958 46.2022 46.7002 47.2364 48.4740 48.4926 49.3132 49.9098 50.0765 52.6548 56.6378 61.1034 61.4365 61.6299 62.0013 63.6031 63.7435 64.8469 66.3630 67.9332 68.2825 68.6167 69.1192 69.8119 72.7537 73.9323 75.0956 77.2478 78.8939 84.3124 85.5963 85.9481 267.0550 683.5995 683.8301 687.1776 689.4324 693.0952 693.8946 886.6466 887.6533 895.9334 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.750469 -0.354453 -0.372273 -0.407857 -0.759033 0.546654 0.524257 0.488170 0.470392 0.463199 -0.876992 0.515018 -0.868001 0.500834 0.514747 0.472821 -0.829270 0.471837 -0.837684 0.470322 -0.830767 0.461505 0.486104 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2495 9.3545 9.3723 9.4079 8.7590 0.4533 0.4757 0.5118 0.5296 0.5368 8.8770 0.4850 8.8680 0.4992 0.4853 0.5272 8.8293 0.5282 8.8377 0.5297 8.8308 0.5385 0.5139 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7505 -0.3545 -0.3723 -0.4079 -0.7590 0.5467 0.5243 0.4882 0.4704 0.4632 -0.8770 0.5150 -0.8680 0.5008 0.5147 0.4728 -0.8293 0.4718 -0.8377 0.4703 -0.8308 0.4615 0.4861 3.5806 1.0584 1.0436 1.0066 1.8851 0.7039 0.7474 0.7676 0.7629 0.7688 1.7193 0.7617 1.7119 0.7738 0.7571 0.7627 1.7383 0.7614 1.7490 0.7634 1.7230 0.7704 0.7489 3.5806 1.0584 1.0436 1.0066 1.8851 0.7039 0.7474 0.7676 0.7629 0.7688 1.7193 0.7617 1.7119 0.7738 0.7571 0.7627 1.7383 0.7614 1.7490 0.7634 1.7230 0.7704 0.7489 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0179 0.9459 0.8188 0.7230 0.1447 0.3867 0.7357 0.3091 0.5968 0.7025 0.7609 0.7675 0.5514 0.5101 0.2053 0.5948 0.7571 0.1750 0.2448 0.7596 0.7618 0.7689 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007229334 -781.984022352347 1.14201 -0.77708 0.36492 0.01268 0.25006 0.26274 -2.91470 2.67592 -0.23878 0.50913 1.29412 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.3543,.0258,.4188;-.1898,-1.25,-.038;.1731,.2191,1.6832;.2425,.9606,-.4765;-1.8352,.3009,.4532;-2.4992,-.2356,-.2921;1.8401,.9315,-.6639;2.1147,-.3173,2.0194;4.53,3.3988,-.0549;-5.6845,-2.7119,-.2899;2.8166,.7812,-.5599;3.3467,1.6485,-.6246;-3.2233,-.8547,-1.1163;-3.8114,-1.554,-.71;2.9607,.273,.3417;-2.6934,-1.2792,-1.8003;4.1423,2.9264,-.7968;4.7559,3.0007,-1.5334;2.9928,-.3987,1.6187;3.2017,-1.3382,1.5947;-4.7401,-2.7049,-.1148;-4.6138,-3.0833,.7587;-2.0918,1.2176,.6065; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 642.0417133522 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.842e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.033 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.3543,.0258,.4188;-.1898,-1.25,-.038;.1731,.2191,1.6832;.2425,.9606,-.4765;-1.8352,.3009,.4532;-2.4992,-.2356,-.2921;1.8401,.9315,-.6639;2.1147,-.3173,2.0194;4.53,3.3988,-.0549;-5.6845,-2.7119,-.2899;2.8166,.7812,-.5599;3.3467,1.6485,-.6246;-3.2233,-.8547,-1.1163;-3.8114,-1.554,-.71;2.9607,.273,.3417;-2.6934,-1.2792,-1.8003;4.1423,2.9264,-.7968;4.7559,3.0007,-1.5334;2.9928,-.3987,1.6187;3.2017,-1.3382,1.5947;-4.7401,-2.7049,-.1148;-4.6138,-3.0833,.7587;-2.0918,1.2176,.6065; -782.04825427 642.04171335 -1424.08996763 -2350.19749425 926.10752662 -1559.38525715 777.33700288 2.00606076 45.999981677573 45.999981677573 91.999963355146 -49.270608363988 -4.187539053871 -53.458147417859 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.4577 -685.0418 -684.8212 -535.7899 -535.0537 -534.9835 -534.9387 -534.8069 -534.4414 -195.7783 -39.1925 -37.9527 -37.7527 -36.2514 -35.4149 -35.0272 -34.7912 -34.6278 -34.2501 -22.0075 -21.7063 -21.4593 -21.1547 -20.8658 -20.7474 -20.6337 -20.2942 -19.5746 -18.8409 -18.4767 -17.6682 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69.1327 69.8127 72.7576 73.9606 75.0966 77.2791 78.8663 84.3101 85.5942 85.9522 267.0597 683.6069 683.8260 687.1863 689.4214 693.0983 693.8723 886.6483 887.6506 895.9333 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.750793 -0.354044 -0.372449 -0.407763 -0.759154 0.546711 0.524296 0.488156 0.470346 0.463169 -0.876949 0.514913 -0.868389 0.500868 0.514633 0.472902 -0.829181 0.471858 -0.837960 0.470298 -0.830778 0.461546 0.486177 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2492 9.3540 9.3724 9.4078 8.7592 0.4533 0.4757 0.5118 0.5297 0.5368 8.8769 0.4851 8.8684 0.4991 0.4854 0.5271 8.8292 0.5281 8.8380 0.5297 8.8308 0.5385 0.5138 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7508 -0.3540 -0.3724 -0.4078 -0.7592 0.5467 0.5243 0.4882 0.4703 0.4632 -0.8769 0.5149 -0.8684 0.5009 0.5146 0.4729 -0.8292 0.4719 -0.8380 0.4703 -0.8308 0.4615 0.4862 3.5800 1.0589 1.0434 1.0067 1.8847 0.7040 0.7473 0.7677 0.7630 0.7688 1.7194 0.7618 1.7114 0.7738 0.7572 0.7626 1.7384 0.7614 1.7486 0.7635 1.7231 0.7704 0.7489 3.5800 1.0589 1.0434 1.0067 1.8847 0.7040 0.7473 0.7677 0.7630 0.7688 1.7194 0.7618 1.7114 0.7738 0.7572 0.7626 1.7384 0.7614 1.7486 0.7635 1.7231 0.7704 0.7489 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0186 0.9454 0.8186 0.7227 0.1449 0.3868 0.7356 0.3089 0.5965 0.7023 0.7610 0.7675 0.5514 0.5104 0.2053 0.5947 0.7571 0.1750 0.2446 0.7596 0.7619 0.7688 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007228001 -781.984035326773 1.12167 -0.76450 0.35717 0.01492 0.24574 0.26066 -2.89660 2.66660 -0.22999 0.49841 1.26686 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.3555,.0238,.4188;-.1923,-1.2521,-.0381;.1717,.2165,1.6836;.2426,.9582,-.4762;-1.8355,.3009,.4529;-2.4994,-.2343,-.2931;1.8412,.9301,-.6634;2.1157,-.3153,2.0207;4.5287,3.3985,-.055;-5.6835,-2.7117,-.287;2.8177,.7796,-.5605;3.3477,1.6468,-.6262;-3.2253,-.852,-1.117;-3.811,-1.5531,-.7106;2.9619,.2742,.3424;-2.6983,-1.2738,-1.8047;4.1417,2.9267,-.7976;4.7561,3.0008,-1.5335;2.9938,-.3971,1.6202;3.2024,-1.3365,1.5976;-4.7387,-2.7062,-.1149;-4.6102,-3.0853,.7578;-2.0911,1.2176,.6071; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 641.9711614837 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.840e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.3555,.0238,.4188;-.1923,-1.2521,-.0381;.1717,.2165,1.6836;.2426,.9582,-.4762;-1.8355,.3009,.4529;-2.4994,-.2343,-.2931;1.8412,.9301,-.6634;2.1157,-.3153,2.0207;4.5287,3.3985,-.055;-5.6835,-2.7117,-.287;2.8177,.7796,-.5605;3.3477,1.6468,-.6262;-3.2253,-.852,-1.117;-3.811,-1.5531,-.7106;2.9619,.2742,.3424;-2.6983,-1.2738,-1.8047;4.1417,2.9267,-.7976;4.7561,3.0008,-1.5335;2.9938,-.3971,1.6202;3.2024,-1.3365,1.5976;-4.7387,-2.7062,-.1149;-4.6102,-3.0853,.7578;-2.0911,1.2176,.6071; -782.04823814 641.97116148 -1424.01939962 -2350.05484299 926.03544337 -1559.38651930 777.33828116 2.00605908 45.999981480213 45.999981480213 91.999962960427 -49.270769165946 -4.187514530889 -53.458283696835 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.4554 -685.0389 -684.8192 -535.7968 -535.0545 -534.9847 -534.9388 -534.8077 -534.4373 -195.7754 -39.1894 -37.9495 -37.7502 -36.2586 -35.4179 -35.0278 -34.7929 -34.6287 -34.2507 -22.0101 -21.7078 -21.4638 -21.1573 -20.8679 -20.7485 -20.6334 -20.2914 -19.5730 -18.8393 -18.4746 -17.6688 -17.3295 -16.7036 -16.5340 -16.3929 -16.0782 -15.9655 -15.6392 -15.5149 -15.3063 -14.9078 -14.8681 -14.7549 -14.7003 -14.4799 -14.2180 -0.7636 -0.4669 -0.1624 0.2814 0.8896 1.7483 1.7970 2.1801 2.4439 3.9537 4.3671 4.5147 5.1972 5.6045 5.9963 6.1436 7.2501 8.2600 9.0087 10.3653 11.6720 16.8540 17.6670 18.2118 18.4960 19.2243 19.4397 19.7478 20.2784 21.1348 21.2354 21.6817 22.0608 22.2193 22.5201 22.6171 23.0418 23.5691 24.1289 24.2044 25.4574 25.8015 26.8791 27.1045 27.3581 27.6804 28.1111 28.3909 28.4470 28.5196 28.9989 29.1836 29.2671 29.6598 30.2900 30.8025 30.8610 31.1134 31.6547 31.7696 32.4906 32.7730 33.1815 34.2046 35.2305 36.1746 37.0562 37.5587 39.3138 41.8809 42.2801 42.3439 42.6564 43.1014 43.4929 43.7743 43.8600 43.9022 43.9335 44.0651 44.1415 44.5424 44.7496 44.7905 44.8950 45.2831 45.4602 45.5517 45.8957 46.1946 46.6864 47.2376 48.4690 48.5008 49.3049 49.9058 50.0738 52.6583 56.6499 61.1081 61.4339 61.6342 62.0172 63.5854 63.7279 64.8379 66.3656 67.9410 68.2862 68.6253 69.1243 69.8144 72.7341 73.9453 75.0841 77.2852 78.8737 84.3059 85.5953 85.9520 267.0623 683.6041 683.8267 687.1806 689.4176 693.0922 693.8734 886.6466 887.6520 895.9298 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.750658 -0.353884 -0.372677 -0.407888 -0.758859 0.546825 0.524228 0.488078 0.470327 0.463071 -0.876606 0.514808 -0.868367 0.500804 0.514550 0.472915 -0.829154 0.471840 -0.838003 0.470320 -0.830707 0.461479 0.486241 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2493 9.3539 9.3727 9.4079 8.7589 0.4532 0.4758 0.5119 0.5297 0.5369 8.8766 0.4852 8.8684 0.4992 0.4855 0.5271 8.8292 0.5282 8.8380 0.5297 8.8307 0.5385 0.5138 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7507 -0.3539 -0.3727 -0.4079 -0.7589 0.5468 0.5242 0.4881 0.4703 0.4631 -0.8766 0.5148 -0.8684 0.5008 0.5145 0.4729 -0.8292 0.4718 -0.8380 0.4703 -0.8307 0.4615 0.4862 3.5802 1.0592 1.0431 1.0065 1.8851 0.7039 0.7474 0.7677 0.7630 0.7689 1.7199 0.7620 1.7115 0.7739 0.7573 0.7626 1.7385 0.7614 1.7485 0.7634 1.7231 0.7704 0.7488 3.5802 1.0592 1.0431 1.0065 1.8851 0.7039 0.7474 0.7677 0.7630 0.7689 1.7199 0.7620 1.7115 0.7739 0.7573 0.7626 1.7385 0.7614 1.7485 0.7634 1.7231 0.7704 0.7488 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0188 0.9451 0.8185 0.7231 0.1449 0.3868 0.7356 0.3087 0.5966 0.7024 0.7610 0.7676 0.5516 0.5107 0.2054 0.5950 0.7571 0.1749 0.2444 0.7596 0.7618 0.7689 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007226045 -781.984036757933 1.13359 -0.77146 0.36214 0.03594 0.23207 0.26802 -2.89689 2.66662 -0.23027 0.50596 1.28606 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.3555,.0238,.4188;-.1923,-1.2521,-.0381;.1717,.2165,1.6836;.2426,.9582,-.4762;-1.8355,.3009,.4529;-2.4994,-.2343,-.2931;1.8412,.9301,-.6634;2.1157,-.3153,2.0207;4.5287,3.3985,-.055;-5.6835,-2.7117,-.287;2.8177,.7796,-.5605;3.3477,1.6468,-.6262;-3.2253,-.852,-1.117;-3.811,-1.5531,-.7106;2.9619,.2742,.3424;-2.6983,-1.2738,-1.8047;4.1417,2.9267,-.7976;4.7561,3.0008,-1.5335;2.9938,-.3971,1.6202;3.2024,-1.3365,1.5976;-4.7387,-2.7062,-.1149;-4.6102,-3.0853,.7578;-2.0911,1.2176,.6071; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 641.9711614837 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.840e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.049 sec Total time needed 0.076 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 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