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 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,13,5,6;19;17;21;11;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3H2HHHHOHO3HHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0409,-1.4461,.0911;-1.1954,-2.1885,.3093;.0645,-.455,1.0878;1.0931,-2.2616,.1515;-.1152,-.8434,-1.26;-.993,-.2218,-1.5033;.7295,-.371,-1.5779;-1.5489,.7004,1.9569;1.9504,3.4366,-.3092;2.7487,-1.5462,.1782;1.9836,.4537,-1.9302;1.8594,1.3082,-1.4718;-2.0103,.5775,-1.7502;-1.8059,1.4554,-1.2965;2.7294,.0295,-1.4829;-2.79,.2115,-1.3003;1.5047,2.5895,-.2433;1.8722,2.1397,.5589;-2.2854,1.3138,1.8814;-2.9961,.7844,1.5008;3.5076,-.9442,.1068;4.2939,-1.4933,.1268;-1.3914,2.6766,-.3704;-1.7065,2.381,.5061;-.4239,2.7222,-.3054;-3.665,-.7441,.1434;-4.4927,-1.2206,.0562;-2.9762,-1.4109,.2721;2.522,1.1561,1.7652;1.7533,.6764,2.0872;3.0445,.4794,1.3041; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1106.0374240857 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 1.841e-02 Time for diagonalization 0.135 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 0.151 sec 0 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,13,5,6;19;17;21;11;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3H2HHHHOHO3HHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0409,-1.4461,.0911;-1.1954,-2.1885,.3093;.0645,-.455,1.0878;1.0931,-2.2616,.1515;-.1152,-.8434,-1.26;-.993,-.2218,-1.5033;.7295,-.371,-1.5779;-1.5489,.7004,1.9569;1.9504,3.4366,-.3092;2.7487,-1.5462,.1782;1.9836,.4537,-1.9302;1.8594,1.3082,-1.4718;-2.0103,.5775,-1.7502;-1.8059,1.4554,-1.2965;2.7294,.0295,-1.4829;-2.79,.2115,-1.3003;1.5047,2.5895,-.2433;1.8722,2.1397,.5589;-2.2854,1.3138,1.8814;-2.9961,.7844,1.5008;3.5076,-.9442,.1068;4.2939,-1.4933,.1268;-1.3914,2.6766,-.3704;-1.7065,2.381,.5061;-.4239,2.7222,-.3054;-3.665,-.7441,.1434;-4.4927,-1.2206,.0562;-2.9762,-1.4109,.2721;2.522,1.1561,1.7652;1.7533,.6764,2.0872;3.0445,.4794,1.3041; -1010.55980713 1106.03742409 -2116.59723122 -3604.60019500 1488.00296378 -2014.97767978 1004.41787264 2.00611492 61.000036964990 61.000036964990 122.000073929979 -64.257145199641 -5.529550286863 -69.786695486504 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9667 -681.9448 -681.8829 -531.2972 -531.2135 -530.9342 -530.8868 -530.6773 -530.5800 -530.5497 -530.2922 -529.9028 -192.4599 -35.9186 -34.6675 -34.5677 -31.4460 -31.2918 -31.1739 -30.9782 -30.6468 -30.4977 -30.3373 -30.1837 -29.7008 -17.9409 -17.3483 -17.3009 -17.1850 -16.8380 -16.5411 -16.4352 -16.3732 -16.2540 -15.9888 -15.8927 -15.5041 -15.2815 -13.7817 -13.6647 -13.3923 -13.2992 -13.1418 -13.0157 -12.6798 -12.5180 -12.4606 -12.3321 -12.2914 -11.9445 -11.7783 -11.6317 -11.3588 -11.0576 -10.9584 -10.6769 -10.4473 -10.3678 -10.2729 -10.0920 -9.6858 2.1238 2.5963 3.2483 3.9981 4.6279 4.9679 5.5411 5.6857 6.2144 6.5053 6.6363 7.3315 7.4995 7.9442 8.2607 8.4760 8.7377 8.9839 9.1359 9.4545 10.2738 10.6886 11.7645 12.7262 14.3450 14.6343 21.1203 22.2517 22.6250 22.9396 23.0205 23.3399 23.6644 24.0974 24.3146 24.5365 24.7234 24.9560 25.0941 25.5201 25.6736 25.7172 25.9920 26.4886 27.0381 27.1021 27.4375 27.9143 28.0854 28.3073 28.6712 28.9688 29.2110 29.4807 29.7114 30.0464 30.4088 30.6275 30.8658 31.4196 31.5380 31.8982 32.1468 32.5124 32.6814 32.7728 32.8841 33.1383 33.6928 33.8509 34.1192 34.5066 34.7656 35.1527 35.8109 36.3458 36.4057 36.5542 37.1458 37.2389 37.5945 38.7095 39.7016 40.1479 40.6643 41.0887 41.6584 42.3004 44.9121 46.0364 46.4266 46.9746 47.3089 47.4188 47.4689 47.6215 47.7148 47.7678 47.8493 47.9329 47.9833 48.1001 48.1457 48.2122 48.3336 48.4201 48.5515 48.6095 48.7615 48.8070 48.8371 48.9095 49.0027 49.0838 49.9419 50.2867 50.4698 51.3753 51.8247 52.1370 52.3038 52.7014 53.1839 53.3799 53.6683 53.7141 54.1747 54.8754 55.2134 56.2477 61.0591 65.6973 66.1326 66.5129 66.7861 67.2005 67.5460 68.4105 68.7323 68.9728 69.4345 69.7595 70.1933 72.6965 72.9518 73.2662 73.6497 73.9051 74.3820 74.8183 75.9491 77.2198 81.7497 83.3159 87.8844 88.9765 89.2552 270.4561 687.2030 688.0975 690.7752 691.0979 691.7562 693.2237 695.0687 696.4927 699.0567 890.2444 891.2867 899.0240 0.0000000 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.741498 -0.381082 -0.406992 -0.388261 -0.804344 0.520035 0.509335 0.436784 0.435089 0.473990 -0.880026 0.456403 -0.898456 0.474013 0.444148 0.454556 -0.877395 0.464774 -0.854185 0.438044 -0.871826 0.440191 -0.895745 0.448193 0.446803 -0.861778 0.439243 0.464738 -0.860694 0.441739 0.451207 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2585 9.3811 9.4070 9.3883 8.8043 0.4800 0.4907 0.5632 0.5649 0.5260 8.8800 0.5436 8.8985 0.5260 0.5559 0.5454 8.8774 0.5352 8.8542 0.5620 8.8718 0.5598 8.8957 0.5518 0.5532 8.8618 0.5608 0.5353 8.8607 0.5583 0.5488 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7415 -0.3811 -0.4070 -0.3883 -0.8043 0.5200 0.5093 0.4368 0.4351 0.4740 -0.8800 0.4564 -0.8985 0.4740 0.4441 0.4546 -0.8774 0.4648 -0.8542 0.4380 -0.8718 0.4402 -0.8957 0.4482 0.4468 -0.8618 0.4392 0.4647 -0.8607 0.4417 0.4512 3.5947 1.0327 1.0047 1.0260 1.8200 0.7398 0.7653 0.8103 0.7923 0.7873 1.6879 0.8132 1.6779 0.8051 0.8141 0.8098 1.6883 0.8094 1.6802 0.8135 1.6848 0.7900 1.6613 0.8210 0.8162 1.6854 0.7905 0.7917 1.6921 0.8007 0.8121 3.5947 1.0327 1.0047 1.0260 1.8200 0.7398 0.7653 0.8103 0.7923 0.7873 1.6879 0.8132 1.6779 0.8051 0.8141 0.8098 1.6883 0.8094 1.6802 0.8135 1.6848 0.7900 1.6613 0.8210 0.8162 1.6854 0.7905 0.7917 1.6921 0.8007 0.8121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9178 0.8818 0.8872 0.8021 0.4209 0.5347 0.3119 0.2222 0.7600 0.7903 0.6793 0.6805 0.7280 0.1303 0.5900 0.7059 0.2122 0.1003 0.6300 0.1757 0.7515 0.1328 0.7873 0.1011 0.6875 0.7145 0.7883 0.7077 0.7665 0.7108 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 25 16 17 17 28 18 19 18 23 20 21 20 30 22 23 22 24 25 26 25 27 28 29 28 30 -0.013726653 -1010.460885094059 1.18441 -0.44221 0.74220 15.10553 -15.57091 -0.46539 -2.37177 2.74393 0.37216 0.95182 2.41933 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 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,13,5,6;19;17;21;11;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3H2HHHHOHO3HHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0416,-1.4458,.0912;-1.1967,-2.1876,.3123;.0642,-.4525,1.0864;1.0926,-2.262,.1536;-.1157,-.8444,-1.2601;-.9928,-.2213,-1.5045;.7297,-.3722,-1.5777;-1.5511,.6994,1.956;1.9491,3.4366,-.3095;2.7487,-1.5477,.1792;1.9815,.4537,-1.9314;1.8578,1.3087,-1.4733;-2.011,.5788,-1.7512;-1.8041,1.4561,-1.2975;2.7281,.0304,-1.4842;-2.7888,.2133,-1.2975;1.5048,2.589,-.242;1.8746,2.1394,.5592;-2.2887,1.3118,1.8819;-2.9969,.7808,1.499;3.507,-.9453,.1068;4.2944,-1.4922,.1305;-1.3906,2.676,-.369;-1.7075,2.3803,.5067;-.4233,2.7197,-.3024;-3.6625,-.7433,.1441;-4.491,-1.2175,.0535;-2.9753,-1.4116,.2716;2.5244,1.1573,1.7628;1.7563,.6778,2.0866;3.0448,.4795,1.3012; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1106.0764346105 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 1.846e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.028 sec 0 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,13,5,6;19;17;21;11;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3H2HHHHOHO3HHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0416,-1.4458,.0912;-1.1967,-2.1876,.3123;.0642,-.4525,1.0864;1.0926,-2.262,.1536;-.1157,-.8444,-1.2601;-.9928,-.2213,-1.5045;.7297,-.3722,-1.5777;-1.5511,.6994,1.956;1.9491,3.4366,-.3095;2.7487,-1.5477,.1792;1.9815,.4537,-1.9314;1.8578,1.3087,-1.4733;-2.011,.5788,-1.7512;-1.8041,1.4561,-1.2975;2.7281,.0304,-1.4842;-2.7888,.2133,-1.2975;1.5048,2.589,-.242;1.8746,2.1394,.5592;-2.2887,1.3118,1.8819;-2.9969,.7808,1.499;3.507,-.9453,.1068;4.2944,-1.4922,.1305;-1.3906,2.676,-.369;-1.7075,2.3803,.5067;-.4233,2.7197,-.3024;-3.6625,-.7433,.1441;-4.491,-1.2175,.0535;-2.9753,-1.4116,.2716;2.5244,1.1573,1.7628;1.7563,.6778,2.0866;3.0448,.4795,1.3012; -1010.55985982 1106.07643461 -2116.63629443 -3604.67532375 1488.03902932 -2014.97502903 1004.41516920 2.00611768 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22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,13,5,6;19;17;21;11;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3H2HHHHOHO3HHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0432,-1.4435,.0927;-1.1987,-2.1846,.3221;.0652,-.4447,1.0841;1.0911,-2.2614,.1579;-.1186,-.8475,-1.2596;-.9942,-.2214,-1.5044;.7275,-.374,-1.5779;-1.5597,.6952,1.9567;1.9444,3.4373,-.3098;2.7487,-1.5517,.1806;1.9742,.4521,-1.9341;1.8519,1.3077,-1.4758;-2.0108,.5832,-1.7544;-1.8023,1.4586,-1.2974;2.7236,.031,-1.4895;-2.7852,.217,-1.2947;1.5061,2.587,-.2407;1.8801,2.1375,.5594;-2.2992,1.3057,1.882;-3.0016,.7694,1.4949;3.5054,-.9476,.109;4.2962,-1.4885,.1424;-1.3863,2.6739,-.3637;-1.7098,2.3787,.5094;-.4194,2.7129,-.2916;-3.6546,-.7404,.139;-4.4853,-1.2095,.044;-2.9711,-1.4114,.272;2.5331,1.1612,1.7545;1.766,.6837,2.084;3.047,.4793,1.2912; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1106.3849323374 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 1.851e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.027 sec 0 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 4 211.8008096 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H O H O H H H O H O H O H O H H O H H O H H 4.2566 9.3824 9.4084 9.3893 8.8032 0.4810 0.4902 0.5640 0.5650 0.5257 8.8792 0.5432 8.8978 0.5263 0.5557 0.5456 8.8783 0.5347 8.8544 0.5621 8.8722 0.5596 8.8960 0.5520 0.5530 8.8621 0.5602 0.5344 8.8606 0.5583 0.5485 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7434 -0.3824 -0.4084 -0.3893 -0.8032 0.5190 0.5098 0.4360 0.4350 0.4743 -0.8792 0.4568 -0.8978 0.4737 0.4443 0.4544 -0.8783 0.4653 -0.8544 0.4379 -0.8722 0.4404 -0.8960 0.4480 0.4470 -0.8621 0.4398 0.4656 -0.8606 0.4417 0.4515 3.5922 1.0315 1.0026 1.0249 1.8218 0.7408 0.7643 0.8107 0.7924 0.7871 1.6892 0.8129 1.6796 0.8053 0.8135 0.8100 1.6873 0.8087 1.6799 0.8141 1.6843 0.7898 1.6608 0.8213 0.8162 1.6868 0.7901 0.7911 1.6928 0.8005 0.8122 3.5922 1.0315 1.0026 1.0249 1.8218 0.7408 0.7643 0.8107 0.7924 0.7871 1.6892 0.8129 1.6796 0.8053 0.8135 0.8100 1.6873 0.8087 1.6799 0.8141 1.6843 0.7898 1.6608 0.8213 0.8162 1.6868 0.7901 0.7911 1.6928 0.8005 0.8122 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9152 0.8803 0.8859 0.8049 0.4208 0.5331 0.3132 0.2230 0.7608 0.7902 0.6791 0.6799 0.7291 0.1306 0.5908 0.7051 0.2118 0.1014 0.6276 0.1006 0.1774 0.7504 0.1324 0.7870 0.1029 0.6881 0.7136 0.7877 0.7059 0.7669 0.7091 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 25 16 17 16 24 17 28 18 19 18 23 20 21 20 30 22 23 22 24 25 26 25 27 28 29 28 30 -0.013743058 -1010.460910077477 1.20573 -0.44623 0.75951 15.07175 -15.54543 -0.47368 -2.40155 2.76754 0.36600 0.96705 2.45804 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 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,13,5,6;19;17;21;11;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3H2HHHHOHO3HHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0433,-1.4418,.0941;-1.1985,-2.1828,.3242;.0661,-.4429,1.0848;1.0905,-2.2599,.1586;-.1194,-.8478,-1.2589;-.9939,-.2213,-1.5048;.7266,-.3744,-1.5778;-1.5619,.6945,1.9592;1.9421,3.4371,-.3123;2.7483,-1.5507,.182;1.9719,.4519,-1.9342;1.8505,1.3069,-1.4749;-2.0099,.5833,-1.7535;-1.8001,1.4586,-1.2971;2.7223,.0302,-1.492;-2.7847,.2179,-1.2938;1.505,2.5861,-.2411;1.8842,2.137,.5573;-2.3018,1.3042,1.884;-3.0028,.7694,1.4921;3.5053,-.9469,.1086;4.2959,-1.4882,.1454;-1.3861,2.6734,-.361;-1.7086,2.377,.512;-.4189,2.7125,-.2905;-3.6547,-.7403,.1387;-4.4847,-1.2101,.0402;-2.9697,-1.411,.267;2.5352,1.1607,1.7528;1.7679,.6847,2.0842;3.0477,.4779,1.2887; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1106.5632041811 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 1.851e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.035 sec 0 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,13,5,6;19;17;21;11;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3H2HHHHOHO3HHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0433,-1.4418,.0941;-1.1985,-2.1828,.3242;.0661,-.4429,1.0848;1.0905,-2.2599,.1586;-.1194,-.8478,-1.2589;-.9939,-.2213,-1.5048;.7266,-.3744,-1.5778;-1.5619,.6945,1.9592;1.9421,3.4371,-.3123;2.7483,-1.5507,.182;1.9719,.4519,-1.9342;1.8505,1.3069,-1.4749;-2.0099,.5833,-1.7535;-1.8001,1.4586,-1.2971;2.7223,.0302,-1.492;-2.7847,.2179,-1.2938;1.505,2.5861,-.2411;1.8842,2.137,.5573;-2.3018,1.3042,1.884;-3.0028,.7694,1.4921;3.5053,-.9469,.1086;4.2959,-1.4882,.1454;-1.3861,2.6734,-.361;-1.7086,2.377,.512;-.4189,2.7125,-.2905;-3.6547,-.7403,.1387;-4.4847,-1.2101,.0402;-2.9697,-1.411,.267;2.5352,1.1607,1.7528;1.7679,.6847,2.0842;3.0477,.4779,1.2887; -1010.56007720 1106.56320418 -2117.12328138 -3605.64910941 1488.52582803 -2014.96942979 1004.40935259 2.00612372 61.000056443840 61.000056443840 122.000112887680 -64.256156104664 -5.529762119900 -69.785918224563 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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-11.7766 -11.6290 -11.3663 -11.0660 -10.9701 -10.6708 -10.4536 -10.3770 -10.2847 -10.0721 -9.6775 2.1268 2.5996 3.2539 4.0099 4.6263 4.9588 5.5514 5.6828 6.2135 6.5364 6.6649 7.3426 7.4888 7.9329 8.2687 8.5011 8.7387 8.9542 9.1558 9.4687 10.2615 10.6526 11.7867 12.6961 14.3123 14.5967 21.1012 22.2420 22.6056 22.9430 22.9999 23.3362 23.6720 24.1062 24.3199 24.5054 24.7053 24.9471 25.0620 25.5295 25.6658 25.7047 25.9887 26.4875 27.0616 27.1495 27.4312 27.8676 28.1252 28.3042 28.7081 28.9769 29.2294 29.4830 29.7449 30.0505 30.4186 30.6356 30.8648 31.4245 31.5516 31.8997 32.1634 32.5108 32.6884 32.7939 32.9196 33.1458 33.6945 33.8678 34.1218 34.5107 34.7514 35.1629 35.8140 36.3415 36.4152 36.5655 37.1742 37.2179 37.6177 38.7267 39.6534 40.1687 40.6721 41.0961 41.6830 42.2637 44.8838 46.0245 46.4010 46.9790 47.3038 47.4162 47.4626 47.6225 47.7048 47.7588 47.8282 47.9068 47.9623 48.0942 48.1427 48.1969 48.3236 48.4095 48.5512 48.5925 48.7626 48.8056 48.8288 48.9093 49.0043 49.0777 49.9257 50.2545 50.4458 51.3743 51.8080 52.1196 52.3209 52.6958 53.1907 53.3684 53.6471 53.6921 54.2114 54.8696 55.2213 56.2504 61.1072 65.7244 66.1840 66.4784 66.7960 67.2079 67.5237 68.4119 68.7439 68.9840 69.4230 69.7567 70.2318 72.7199 72.9836 73.2804 73.5945 73.9072 74.4047 74.9788 75.9507 77.2203 81.6667 83.3177 87.8240 88.9331 89.1967 270.4104 687.2040 688.1081 690.8537 691.1535 691.7413 693.2723 695.1172 696.5040 699.0585 890.2076 891.2615 898.9755 -0.0000000 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.742854 -0.382281 -0.408146 -0.389130 -0.803226 0.519033 0.509881 0.436077 0.434982 0.474314 -0.879190 0.456869 -0.898004 0.473695 0.444386 0.454331 -0.878407 0.465429 -0.854506 0.438066 -0.872085 0.440458 -0.896064 0.447826 0.447024 -0.862091 0.439792 0.465665 -0.860814 0.441754 0.451508 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2571 9.3823 9.4081 9.3891 8.8032 0.4810 0.4901 0.5639 0.5650 0.5257 8.8792 0.5431 8.8980 0.5263 0.5556 0.5457 8.8784 0.5346 8.8545 0.5619 8.8721 0.5595 8.8961 0.5522 0.5530 8.8621 0.5602 0.5343 8.8608 0.5582 0.5485 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7429 -0.3823 -0.4081 -0.3891 -0.8032 0.5190 0.5099 0.4361 0.4350 0.4743 -0.8792 0.4569 -0.8980 0.4737 0.4444 0.4543 -0.8784 0.4654 -0.8545 0.4381 -0.8721 0.4405 -0.8961 0.4478 0.4470 -0.8621 0.4398 0.4657 -0.8608 0.4418 0.4515 3.5929 1.0316 1.0029 1.0250 1.8217 0.7408 0.7642 0.8106 0.7924 0.7870 1.6892 0.8129 1.6792 0.8054 0.8134 0.8101 1.6873 0.8086 1.6799 0.8140 1.6845 0.7898 1.6608 0.8215 0.8162 1.6869 0.7901 0.7911 1.6926 0.8004 0.8123 3.5929 1.0316 1.0029 1.0250 1.8217 0.7408 0.7642 0.8106 0.7924 0.7870 1.6892 0.8129 1.6792 0.8054 0.8134 0.8101 1.6873 0.8086 1.6799 0.8140 1.6845 0.7898 1.6608 0.8215 0.8162 1.6869 0.7901 0.7911 1.6926 0.8004 0.8123 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9151 0.8809 0.8861 0.8048 0.4210 0.5330 0.3130 0.2229 0.7609 0.7902 0.6791 0.6796 0.7293 0.1309 0.5907 0.7049 0.2119 0.1017 0.6272 0.1007 0.1777 0.7501 0.1326 0.7870 0.1035 0.6881 0.7134 0.7877 0.7056 0.7669 0.7086 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 25 16 17 16 24 17 28 18 19 18 23 20 21 20 30 22 23 22 24 25 26 25 27 28 29 28 30 -0.013747667 -1010.460911730695 1.21146 -0.44341 0.76805 15.05873 -15.53296 -0.47423 -2.42099 2.77640 0.35540 0.97011 2.46582 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 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,13,5,6;19;17;21;11;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3H2HHHHOHO3HHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0434,-1.4396,.0968;-1.1986,-2.1796,.3278;.0671,-.4404,1.0858;1.0896,-2.2578,.1608;-.1206,-.848,-1.2573;-.9936,-.2208,-1.5038;.7252,-.375,-1.5771;-1.566,.6932,1.9664;1.9409,3.4356,-.315;2.7476,-1.5488,.1823;1.9688,.451,-1.9353;1.8481,1.3056,-1.4751;-2.0077,.5846,-1.7523;-1.7985,1.4594,-1.2948;2.7206,.0288,-1.4966;-2.7848,.2194,-1.2962;1.5051,2.5838,-.2444;1.8831,2.136,.5556;-2.3054,1.3026,1.8857;-3.0056,.7689,1.4911;3.5053,-.9455,.1086;4.295,-1.4879,.1508;-1.3841,2.6729,-.3566;-1.708,2.3756,.5157;-.4165,2.71,-.2859;-3.6549,-.7411,.1311;-4.4836,-1.2132,.0331;-2.9682,-1.4098,.2634;2.5405,1.1609,1.7485;1.773,.6889,2.085;3.0498,.4755,1.2839; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1106.8348393631 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 1.847e-02 Time for diagonalization 0.016 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 0.041 sec 0 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 4 211.8008096 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-11.7745 -11.6252 -11.3624 -11.0664 -10.9651 -10.6718 -10.4494 -10.3718 -10.2792 -10.0732 -9.6739 2.1293 2.6022 3.2537 4.0084 4.6266 4.9601 5.5531 5.6858 6.2147 6.5417 6.6694 7.3487 7.4940 7.9420 8.2725 8.5048 8.7452 8.9672 9.1580 9.4745 10.2730 10.6654 11.7938 12.7142 14.3235 14.6125 21.1101 22.2368 22.6096 22.9329 23.0058 23.3429 23.6721 24.1128 24.3193 24.5066 24.7048 24.9487 25.0634 25.5312 25.6678 25.7008 25.9926 26.4838 27.0556 27.1372 27.4256 27.8551 28.1309 28.3054 28.7076 28.9722 29.2369 29.4874 29.7413 30.0533 30.4182 30.6409 30.8700 31.4291 31.5670 31.9101 32.1660 32.5120 32.6922 32.7970 32.9314 33.1423 33.7006 33.8685 34.1223 34.5133 34.7512 35.1652 35.8217 36.3461 36.4252 36.5720 37.1803 37.2199 37.6199 38.7375 39.6227 40.1723 40.6669 41.0807 41.6880 42.2766 44.8944 46.0399 46.4135 46.9835 47.3094 47.4176 47.4626 47.6223 47.7078 47.7588 47.8307 47.9119 47.9652 48.0966 48.1425 48.2003 48.3305 48.4184 48.5591 48.5995 48.7726 48.8127 48.8360 48.9143 49.0075 49.0824 49.9180 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H O H O H H H O H O H O H O H H O H H O H H 4.2583 9.3821 9.4077 9.3888 8.8034 0.4809 0.4901 0.5638 0.5649 0.5257 8.8793 0.5428 8.8983 0.5263 0.5556 0.5454 8.8783 0.5345 8.8543 0.5619 8.8720 0.5595 8.8962 0.5522 0.5530 8.8623 0.5603 0.5343 8.8612 0.5584 0.5482 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7417 -0.3821 -0.4077 -0.3888 -0.8034 0.5191 0.5099 0.4362 0.4351 0.4743 -0.8793 0.4572 -0.8983 0.4737 0.4444 0.4546 -0.8783 0.4655 -0.8543 0.4381 -0.8720 0.4405 -0.8962 0.4478 0.4470 -0.8623 0.4397 0.4657 -0.8612 0.4416 0.4518 3.5945 1.0317 1.0034 1.0253 1.8213 0.7407 0.7642 0.8104 0.7923 0.7870 1.6891 0.8126 1.6786 0.8054 0.8132 0.8100 1.6878 0.8085 1.6800 0.8140 1.6849 0.7897 1.6606 0.8215 0.8162 1.6866 0.7901 0.7911 1.6922 0.8004 0.8123 3.5945 1.0317 1.0034 1.0253 1.8213 0.7407 0.7642 0.8104 0.7923 0.7870 1.6891 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,13,5,6;19;17;21;11;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3H2HHHHOHO3HHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0437,-1.4379,.0996;-1.199,-2.1775,.3329;.0677,-.4373,1.0867;1.0892,-2.2563,.1641;-.1218,-.8483,-1.2554;-.9948,-.2203,-1.501;.7238,-.3754,-1.5765;-1.5708,.6913,1.9712;1.9391,3.4337,-.3196;2.7471,-1.5479,.1821;1.9664,.4503,-1.9372;1.846,1.3048,-1.4763;-2.0065,.5873,-1.7523;-1.7986,1.4608,-1.292;2.7198,.0287,-1.501;-2.7847,.2209,-1.299;1.5044,2.5818,-.2456;1.8882,2.1346,.5521;-2.3101,1.3004,1.8874;-3.0089,.7665,1.4906;3.5051,-.9449,.1105;4.2945,-1.4875,.1562;-1.3821,2.6723,-.3519;-1.7068,2.3741,.5197;-.4145,2.7078,-.2813;-3.6543,-.7414,.1252;-4.482,-1.215,.0249;-2.9667,-1.4087,.2589;2.5448,1.1616,1.7452;1.7783,.6911,2.0854;3.0514,.4754,1.2785; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1106.9506101678 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 1.846e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.029 sec 0 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 4 211.8008096 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H O H O H H H O H O H O H O H H O H H O H H 4.2582 9.3823 9.4075 9.3888 8.8035 0.4811 0.4901 0.5638 0.5649 0.5256 8.8791 0.5427 8.8983 0.5263 0.5557 0.5454 8.8784 0.5344 8.8542 0.5620 8.8720 0.5595 8.8963 0.5522 0.5528 8.8624 0.5603 0.5343 8.8614 0.5585 0.5480 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7418 -0.3823 -0.4075 -0.3888 -0.8035 0.5189 0.5099 0.4362 0.4351 0.4744 -0.8791 0.4573 -0.8983 0.4737 0.4443 0.4546 -0.8784 0.4656 -0.8542 0.4380 -0.8720 0.4405 -0.8963 0.4478 0.4472 -0.8624 0.4397 0.4657 -0.8614 0.4415 0.4520 3.5945 1.0316 1.0035 1.0253 1.8212 0.7409 0.7641 0.8102 0.7923 0.7870 1.6892 0.8126 1.6788 0.8055 0.8131 0.8099 1.6878 0.8084 1.6800 0.8140 1.6848 0.7897 1.6605 0.8215 0.8161 1.6866 0.7902 0.7912 1.6921 0.8004 0.8123 3.5945 1.0316 1.0035 1.0253 1.8212 0.7409 0.7641 0.8102 0.7923 0.7870 1.6892 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,13,5,6;19;17;21;11;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3H2HHHHOHO3HHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0443,-1.436,.1027;-1.1996,-2.1757,.3378;.0675,-.434,1.0882;1.0888,-2.2546,.1677;-.1229,-.8482,-1.2534;-.9952,-.2187,-1.4995;.7229,-.3765,-1.5759;-1.5763,.6885,1.9753;1.9389,3.4314,-.3238;2.7463,-1.5462,.1849;1.9647,.4494,-1.9405;1.8442,1.3038,-1.479;-2.006,.5903,-1.7522;-1.7971,1.4626,-1.2901;2.72,.0291,-1.5065;-2.7845,.2237,-1.2995;1.5048,2.5793,-.2484;1.8892,2.133,.5494;-2.3154,1.2976,1.8904;-3.0123,.7643,1.4897;3.5052,-.9448,.1103;4.2938,-1.4878,.1622;-1.3809,2.6715,-.3464;-1.7057,2.3723,.5247;-.4132,2.7057,-.2764;-3.6547,-.7421,.1202;-4.4807,-1.2177,.0158;-2.9659,-1.4081,.2536;2.5503,1.1634,1.7405;1.785,.695,2.0864;3.0535,.4745,1.274; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1106.9187238731 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 1.849e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.039 sec 0 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 4 211.8008096 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H O H O H H H O H O H O H O H H O H H O H H 4.2577 9.3826 9.4075 9.3891 8.8035 0.4814 0.4902 0.5638 0.5648 0.5256 8.8789 0.5426 8.8982 0.5263 0.5557 0.5454 8.8785 0.5342 8.8540 0.5620 8.8721 0.5595 8.8963 0.5523 0.5528 8.8625 0.5603 0.5343 8.8615 0.5586 0.5479 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7423 -0.3826 -0.4075 -0.3891 -0.8035 0.5186 0.5098 0.4362 0.4352 0.4744 -0.8789 0.4574 -0.8982 0.4737 0.4443 0.4546 -0.8785 0.4658 -0.8540 0.4380 -0.8721 0.4405 -0.8963 0.4477 0.4472 -0.8625 0.4397 0.4657 -0.8615 0.4414 0.4521 3.5939 1.0313 1.0035 1.0251 1.8212 0.7412 0.7642 0.8101 0.7922 0.7870 1.6895 0.8125 1.6790 0.8054 0.8129 0.8100 1.6879 0.8083 1.6801 0.8139 1.6848 0.7897 1.6604 0.8216 0.8161 1.6865 0.7901 0.7913 1.6920 0.8003 0.8123 3.5939 1.0313 1.0035 1.0251 1.8212 0.7412 0.7642 0.8101 0.7922 0.7870 1.6895 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,13,5,6;19;17;21;11;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3H2HHHHOHO3HHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0447,-1.4346,.1045;-1.2001,-2.1745,.3389;.0666,-.4325,1.0899;1.0885,-2.2534,.1699;-.1228,-.847,-1.2519;-.9944,-.2166,-1.4994;.7234,-.3775,-1.5755;-1.5793,.6857,1.9779;1.9398,3.4297,-.3276;2.7457,-1.5454,.1837;1.9653,.4487,-1.9431;1.8454,1.303,-1.4811;-2.0058,.592,-1.7514;-1.7969,1.4639,-1.2883;2.721,.0285,-1.5097;-2.7849,.2252,-1.2999;1.5054,2.5779,-.2507;1.8903,2.1324,.5472;-2.317,1.2964,1.8921;-3.0146,.7642,1.4913;3.5055,-.9448,.1118;4.2934,-1.4886,.1644;-1.381,2.6713,-.3437;-1.7064,2.3722,.5272;-.4133,2.7051,-.2736;-3.656,-.7437,.1161;-4.4811,-1.2207,.0107;-2.967,-1.4087,.2528;2.5525,1.1649,1.7393;1.788,.6969,2.0874;3.0549,.4752,1.2731; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1106.8084545299 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 1.851e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.289 sec Total time needed 0.306 sec 0 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,13,5,6;19;17;21;11;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3H2HHHHOHO3HHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0447,-1.4346,.1045;-1.2001,-2.1745,.3389;.0666,-.4325,1.0899;1.0885,-2.2534,.1699;-.1228,-.847,-1.2519;-.9944,-.2166,-1.4994;.7234,-.3775,-1.5755;-1.5793,.6857,1.9779;1.9398,3.4297,-.3276;2.7457,-1.5454,.1837;1.9653,.4487,-1.9431;1.8454,1.303,-1.4811;-2.0058,.592,-1.7514;-1.7969,1.4639,-1.2883;2.721,.0285,-1.5097;-2.7849,.2252,-1.2999;1.5054,2.5779,-.2507;1.8903,2.1324,.5472;-2.317,1.2964,1.8921;-3.0146,.7642,1.4913;3.5055,-.9448,.1118;4.2934,-1.4886,.1644;-1.381,2.6713,-.3437;-1.7064,2.3722,.5272;-.4133,2.7051,-.2736;-3.656,-.7437,.1161;-4.4811,-1.2207,.0107;-2.967,-1.4087,.2528;2.5525,1.1649,1.7393;1.788,.6969,2.0874;3.0549,.4752,1.2731; -1010.56003880 1106.80845453 -2117.36849333 -3606.15155875 1488.78306542 -2014.97303087 1004.41299207 2.00612004 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H O H O H H H O H O H O H O H H O H H O H H 4.2574 9.3826 9.4074 9.3892 8.8037 0.4814 0.4903 0.5636 0.5649 0.5256 8.8787 0.5426 8.8983 0.5263 0.5559 0.5453 8.8785 0.5342 8.8539 0.5621 8.8722 0.5595 8.8963 0.5522 0.5528 8.8625 0.5604 0.5343 8.8615 0.5587 0.5478 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7426 -0.3826 -0.4074 -0.3892 -0.8037 0.5186 0.5097 0.4364 0.4351 0.4744 -0.8787 0.4574 -0.8983 0.4737 0.4441 0.4547 -0.8785 0.4658 -0.8539 0.4379 -0.8722 0.4405 -0.8963 0.4478 0.4472 -0.8625 0.4396 0.4657 -0.8615 0.4413 0.4522 3.5935 1.0313 1.0036 1.0249 1.8211 0.7412 0.7644 0.8100 0.7923 0.7871 1.6896 0.8126 1.6789 0.8054 0.8129 0.8099 1.6879 0.8083 1.6802 0.8139 1.6845 0.7897 1.6605 0.8215 0.8161 1.6863 0.7902 0.7913 1.6920 0.8003 0.8123 3.5935 1.0313 1.0036 1.0249 1.8211 0.7412 0.7644 0.8100 0.7923 0.7871 1.6896 0.8126 1.6789 0.8054 0.8129 0.8099 1.6879 0.8083 1.6802 0.8139 1.6845 0.7897 1.6605 0.8215 0.8161 1.6863 0.7902 0.7913 1.6920 0.8003 0.8123 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9139 0.8839 0.8856 0.8039 0.1004 0.4209 0.5333 0.3136 0.2228 0.7615 0.7900 0.6786 0.6781 0.7315 0.1320 0.5907 0.7041 0.2119 0.1024 0.6259 0.1015 0.1787 0.7508 0.1319 0.7870 0.1064 0.6887 0.7125 0.7878 0.7049 0.7680 0.7056 0 1 0 2 0 3 0 4 3 9 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 25 16 17 16 24 17 28 18 19 18 23 20 21 20 30 22 23 22 24 25 26 25 27 28 29 28 30 -0.013753431 -1010.460901506405 1.22288 -0.44874 0.77414 14.98461 -15.46663 -0.48202 -2.50507 2.86131 0.35624 0.97905 2.48855 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 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,13,5,6;19;17;21;11;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3H2HHHHOHO3HHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0447,-1.4346,.1045;-1.2001,-2.1745,.3389;.0666,-.4325,1.0899;1.0885,-2.2534,.1699;-.1228,-.847,-1.2519;-.9944,-.2166,-1.4994;.7234,-.3775,-1.5755;-1.5793,.6857,1.9779;1.9398,3.4297,-.3276;2.7457,-1.5454,.1837;1.9653,.4487,-1.9431;1.8454,1.303,-1.4811;-2.0058,.592,-1.7514;-1.7969,1.4639,-1.2883;2.721,.0285,-1.5097;-2.7849,.2252,-1.2999;1.5054,2.5779,-.2507;1.8903,2.1324,.5472;-2.317,1.2964,1.8921;-3.0146,.7642,1.4913;3.5055,-.9448,.1118;4.2934,-1.4886,.1644;-1.381,2.6713,-.3437;-1.7064,2.3722,.5272;-.4133,2.7051,-.2736;-3.656,-.7437,.1161;-4.4811,-1.2207,.0107;-2.967,-1.4087,.2528;2.5525,1.1649,1.7393;1.788,.6969,2.0874;3.0549,.4752,1.2731; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1106.8084545299 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 1.851e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 sec 0 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 4 211.8008096 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